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Chemical Product CAS:213546-89-521H,23H-Porphine-7,17-dione,8,18-dihydro-8,18-dihydroxy-2,8,13,18-tetramethyl- (9CI)

CAS:213546-89-5
21H,23H-Porphine-7,17-dione,8,18-dihydro-8,18-dihydroxy-2,8,13,18-tetramethyl- (9CI)

  • CAS No:

    213546-89-5
  • Name:

    21H,23H-Porphine-7,17-dione,8,18-dihydro-8,18-dihydroxy-2,8,13,18-tetramethyl- (9CI)
  • Molecular Formula:

    C24H22 N4 O4
  • Molecular Weight:

    430.4559
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21H,23H-Porphine-7,17-dione,8,18-dihydro-8,18 ( CASNO:213546-89-5 )

Identification and Related Records
Name:
21H,23H-Porphine-7,17-dione,8,18-dihydro-8,18-dihydroxy-2,8,13,18-tetramethyl- (9CI)
CAS Registry number:
213546-89-5
Iupac name:
3,13-dihydroxy-3,7,13,18-tetramethyl-22,24-dihydroporphyrin-2,12-dione
Synonyms:
TolyporphinJ
Molecular Formula:
C24H22 N4 O4
Molecular Weight:
430.4559
Inchi:
InChI=1/C24H22N4O4/c1-11-6-14-8-19-23(3,31)21(29)17(27-19)7-13-5-12(2)16(25-13)10-20-24(4,32)22(30)18(28-20)9-15(11)26-14/h5-10,25-26,31-32H,1-4H3/b13-7-,14-8-,15-9-,16-10-,17-7-,18-9-,19-8-,20-10-
Canonical SMILES:
CC1=CC2=CC3=NC(=CC4=CC(=C(N4)C=C5C(=O)C(C(=N5)C=C1N2)(C)O)C)C(C3=O)(C)O
Chemical and Physical Properties
Density:
1.439g/cm3
Boiling Point:
950.1°C at 760 mmHg
Vapour:
0mmHg at 25°C
Refractive Index:
1.685
Flash Point:
528.4°C
Computed Properties:
Molecular Weight:430.45588 [g/mol]
Molecular Formula:C24H22N4O4
XLogP3-AA:2.4
H-Bond Donor:4
H-Bond Acceptor:6
Rotatable Bond Count:0
Tautomer Count:80
Exact Mass:430.164105
MonoIsotopic Mass:430.164105
Topological Polar Surface Area:132
Heavy Atom Count:32
Formal Charge:0
Complexity:794
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:2
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:6
Feature 3D Donor Count:4
Feature 3D Cation Count:2
Feature 3D Ring Count:4
Effective Rotor Count:0.4
Conformer Sampling RMSD:0.6
CID Conformer Count:4
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