1-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-7,18,22,23-tetrahydroporphyrin-2-ylidene]ethanol

C40H40N4O — CID 136628052

IUPAC1-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-7,18,22,23-tetrahydroporphyrin-2-ylidene]ethanol
SMILESCC(O)=C1C=c2nc1cc1nc(cc3ccc([nH]3)c(-c3ccc(C)cc3)c3[nH]c(c2-c2c(C)cc(C)cc2C)CC=3)C(C)(C)C1
InChIInChI=1S/C40H40N4O/c1-22-8-10-27(11-9-22)38-31-13-12-28(41-31)19-36-40(6,7)21-29(42-36)18-34-30(26(5)45)20-35(44-34)39(33-15-14-32(38)43-33)37-24(3)16-23(2)17-25(37)4/h8-14,16-20,41,43,45H,15,21H2,1-7H3/b28-19-,29-18-,30-26?,38-31-,39-33+
InChIKeyQRGLYQPSUNRRTO-FDDFZEEISA-N
MW592.79 g/mol
LogP7.92
Rot. Bonds2

About 1-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-7,18,22,23-tetrahydroporphyrin-2-ylidene]ethanol

1-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-7,18,22,23-tetrahydroporphyrin-2-ylidene]ethanol (PubChem CID 136628052) has the molecular formula C40H40N4O and a molecular weight of 592.79 g/mol. Its IUPAC name is 1-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-7,18,22,23-tetrahydroporphyrin-2-ylidene]ethanol.

Molecular Properties

Compound Name1-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-7,18,22,23-tetrahydroporphyrin-2-ylidene]ethanol
PubChem CID136628052
Molecular FormulaC40H40N4O
Molecular Weight592.79 g/mol
Exact Mass592.32
IUPAC Name1-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-7,18,22,23-tetrahydroporphyrin-2-ylidene]ethanol
SMILESCC(O)=C1C=c2nc1cc1nc(cc3ccc([nH]3)c(-c3ccc(C)cc3)c3[nH]c(c2-c2c(C)cc(C)cc2C)CC=3)C(C)(C)C1
InChIInChI=1S/C40H40N4O/c1-22-8-10-27(11-9-22)38-31-13-12-28(41-31)19-36-40(6,7)21-29(42-36)18-34-30(26(5)45)20-35(44-34)39(33-15-14-32(38)43-33)37-24(3)16-23(2)17-25(37)4/h8-14,16-20,41,43,45H,15,21H2,1-7H3/b28-19-,29-18-,30-26?,38-31-,39-33+
InChIKeyQRGLYQPSUNRRTO-FDDFZEEISA-N
XLogP7.92
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.79
LogP ≤ 57.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2,3-Bis(2,4,6-trimethylphenyl)porphyrin
CID 68634405
3,3-Dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-2-one
CID 69298492
13,13-dimethyl-20-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-22,24-dihydro-2H-porphyrin
CID 87842183
10-iodo-13,13-dimethyl-20-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-22,24-dihydro-2H-porphyrin
CID 88120049
13,13-dimethyl-20-(4-methylphenyl)-10-phenyl-5-(2,4,6-trimethylphenyl)-22,24-dihydro-2H-porphyrin
CID 88120924
(5Z,10Z,14Z,19Z)-15-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-1,2,21,23-tetrahydroporphyrin
CID 89086428
3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol
CID 135403238
10-(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-3,3-dimethyl-21H-porphyrin-2-ol
CID 135403240
20-iodo-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol
CID 135476629
(1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol
CID 135510036
21,21-Dimethyl-14-(4-methylphenyl)-9-(2,4,6-trimethylphenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-ol
CID 135541558
1-[17,17-Dimethyl-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol
CID 135979810

Frequently Asked Questions

What is the IUPAC name of 1-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-7,18,22,23-tetrahydroporphyrin-2-ylidene]ethanol?
The IUPAC name of 1-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-7,18,22,23-tetrahydroporphyrin-2-ylidene]ethanol (CID 136628052) is 1-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-7,18,22,23-tetrahydroporphyrin-2-ylidene]ethanol.
What is the SMILES notation for 1-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-7,18,22,23-tetrahydroporphyrin-2-ylidene]ethanol?
The canonical SMILES for 1-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-7,18,22,23-tetrahydroporphyrin-2-ylidene]ethanol is CC(O)=C1C=c2nc1cc1nc(cc3ccc([nH]3)c(-c3ccc(C)cc3)c3[nH]c(c2-c2c(C)cc(C)cc2C)CC=3)C(C)(C)C1.
What is the InChIKey of 1-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-7,18,22,23-tetrahydroporphyrin-2-ylidene]ethanol?
The InChIKey is QRGLYQPSUNRRTO-FDDFZEEISA-N. The full InChI is InChI=1S/C40H40N4O/c1-22-8-10-27(11-9-22)38-31-13-12-28(41-31)19-36-40(6,7)21-29(42-36)18-34-30(26(5)45)20-35(44-34)39(33-15-14-32(38)43-33)37-24(3)16-23(2)17-25(37)4/h8-14,16-20,41,43,45H,15,21H2,1-7H3/b28-19-,29-18-,30-26?,38-31-,39-33+.
What are the key properties of 1-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-7,18,22,23-tetrahydroporphyrin-2-ylidene]ethanol?
1-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-7,18,22,23-tetrahydroporphyrin-2-ylidene]ethanol has a molecular weight of 592.79 g/mol, XLogP of 7.92, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-7,18,22,23-tetrahydroporphyrin-2-ylidene]ethanol is sourced from PubChem (CID 136628052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).