4-(10,15,20-triphenyl-23,24-dihydro-21H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-one

C44H30N4O — CID 51353535

IUPAC4-(10,15,20-triphenyl-23,24-dihydro-21H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(=C2C3=NC(=C(c4ccccc4)c4ccc([nH]4)C(c4ccccc4)=c4ccc([nH]4)=C(c4ccccc4)c4ccc2[nH]4)C=C3)C=C1
InChIInChI=1S/C44H30N4O/c49-32-18-16-31(17-19-32)44-39-26-24-37(47-39)42(29-12-6-2-7-13-29)35-22-20-33(45-35)41(28-10-4-1-5-11-28)34-21-23-36(46-34)43(30-14-8-3-9-15-30)38-25-27-40(44)48-38/h1-27,45-47H
InChIKeyTWQHTVAECCYIAQ-UHFFFAOYSA-N
MW630.75 g/mol
LogP7.40
Rot. Bonds3

About 4-(10,15,20-triphenyl-23,24-dihydro-21H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-one

4-(10,15,20-triphenyl-23,24-dihydro-21H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-one (PubChem CID 51353535) has the molecular formula C44H30N4O and a molecular weight of 630.75 g/mol. Its IUPAC name is 4-(10,15,20-triphenyl-23,24-dihydro-21H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-(10,15,20-triphenyl-23,24-dihydro-21H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-one
PubChem CID51353535
Molecular FormulaC44H30N4O
Molecular Weight630.75 g/mol
Exact Mass630.24
IUPAC Name4-(10,15,20-triphenyl-23,24-dihydro-21H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(=C2C3=NC(=C(c4ccccc4)c4ccc([nH]4)C(c4ccccc4)=c4ccc([nH]4)=C(c4ccccc4)c4ccc2[nH]4)C=C3)C=C1
InChIInChI=1S/C44H30N4O/c49-32-18-16-31(17-19-32)44-39-26-24-37(47-39)42(29-12-6-2-7-13-29)35-22-20-33(45-35)41(28-10-4-1-5-11-28)34-21-23-36(46-34)43(30-14-8-3-9-15-30)38-25-27-40(44)48-38/h1-27,45-47H
InChIKeyTWQHTVAECCYIAQ-UHFFFAOYSA-N
XLogP7.40
TPSA76.80 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.75
LogP ≤ 57.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 4-(10,15,20-triphenyl-23,24-dihydro-21H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-one with MolForge

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Related Compounds

4-[(6Z,12Z,16Z)-7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),4,6,8,10,12,14,16,18-decaen-2-ylidene]cyclohexa-2,5-dien-1-one
CID 10908509
2,7,12,22,27,32-hexakis(2,3,4,5,6-pentafluorophenyl)-17,37-diphenyl-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]octatetraconta-1,3,5,7,9,11(47),12,14,16,18(45),19,21,23,25,27,29,31(43),32,34,36,38(41),39-docosaene
CID 139256846
17,22-diphenyl-2,7,12,27-tetrakis(2,4,6-trimethylphenyl)-33,34,35,38-tetrazaheptacyclo[26.2.2.28,11.13,6.113,16.118,21.123,26]octatriaconta-1,3,5,7,9,11,13(35),14,16,18,20,22,24,26(33),27,29,31,36-octadecaene
CID 102225810
(5Z,14Z,19Z)-10,10-dimethyl-5,15,20-triphenyl-21H-porphyrin
CID 136832644
iron(3+);5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin;trichloride
CID 159454747
(10Z,14Z,19Z)-5-butyl-5,10,15,20-tetraphenyl-22,23-dihydro-21H-porphyrin
CID 10919474
(2Z,6Z,11Z,17E)-21-ethyl-2,7,12,17-tetraphenyl-23,24,25-triazapentacyclo[16.2.2.13,6.18,11.113,16]pentacosa-1(21),2,4,6,8(24),9,11,13,15,17,19-undecaene;molecular hydrogen
CID 142967395
zinc 4-[(1Z,10Z,14Z)-10,15,20-tris(3,5-ditert-butylphenyl)-23H-porphyrin-22,24-diid-5-ylidene]cyclohexa-2,5-dien-1-one
CID 11643747
2,12,22-tris(4-methylphenyl)-7,17,27-tris(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene
CID 132503776
(7Z,11Z,16Z)-24-oxo-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),5,7,9,11,13(22),14,16,18-nonaene-5-carbonitrile
CID 136901766
(9Z,15Z,19Z)-5,10,15,20-tetraphenyl-23,24-dihydro-21H-porphyrin-5-ol
CID 135467032
2,7,12,17-tetrakis(4-chlorophenyl)-27,28,29-triazahexacyclo[16.7.1.13,6.18,11.113,16.019,25]nonacosa-1(26),2,4,6(29),7,9,11,13(27),14,16,18,20,22,24-tetradecaene
CID 135424566

Frequently Asked Questions

What is the IUPAC name of 4-(10,15,20-triphenyl-23,24-dihydro-21H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-(10,15,20-triphenyl-23,24-dihydro-21H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-one (CID 51353535) is 4-(10,15,20-triphenyl-23,24-dihydro-21H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-(10,15,20-triphenyl-23,24-dihydro-21H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-(10,15,20-triphenyl-23,24-dihydro-21H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-one is O=C1C=CC(=C2C3=NC(=C(c4ccccc4)c4ccc([nH]4)C(c4ccccc4)=c4ccc([nH]4)=C(c4ccccc4)c4ccc2[nH]4)C=C3)C=C1.
What is the InChIKey of 4-(10,15,20-triphenyl-23,24-dihydro-21H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-one?
The InChIKey is TWQHTVAECCYIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N4O/c49-32-18-16-31(17-19-32)44-39-26-24-37(47-39)42(29-12-6-2-7-13-29)35-22-20-33(45-35)41(28-10-4-1-5-11-28)34-21-23-36(46-34)43(30-14-8-3-9-15-30)38-25-27-40(44)48-38/h1-27,45-47H.
What are the key properties of 4-(10,15,20-triphenyl-23,24-dihydro-21H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-one?
4-(10,15,20-triphenyl-23,24-dihydro-21H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-one has a molecular weight of 630.75 g/mol, XLogP of 7.40, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10,15,20-triphenyl-23,24-dihydro-21H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 51353535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).