1-[(12Z)-12-(1-hydroxyethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-yl]ethanone

C35H34N4O2 — CID 135468120

IUPAC1-[(12Z)-12-(1-hydroxyethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-yl]ethanone
SMILESCC(=O)C1=CC2=N/C1=C\C1=N/C(=C(/c3c(C)cc(C)cc3C)C3=C/C(=C(\C)O)C(=N3)/C=C3/CC(C)(C)/C(=C/2)N3)C=C1
InChIInChI=1S/C35H34N4O2/c1-18-10-19(2)33(20(3)11-18)34-28-9-8-23(36-28)13-29-26(21(4)40)12-24(37-29)15-32-35(6,7)17-25(38-32)14-30-27(22(5)41)16-31(34)39-30/h8-16,38,41H,17H2,1-7H3/b25-14-,27-22-,29-13-,32-15-,34-28+
InChIKeyFWXWACZIDBJTCB-KTOUNFLTSA-N
MW542.68 g/mol
LogP7.16
Rot. Bonds2

About 1-[(12Z)-12-(1-hydroxyethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-yl]ethanone

1-[(12Z)-12-(1-hydroxyethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-yl]ethanone (PubChem CID 135468120) has the molecular formula C35H34N4O2 and a molecular weight of 542.68 g/mol. Its IUPAC name is 1-[(12Z)-12-(1-hydroxyethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(12Z)-12-(1-hydroxyethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-yl]ethanone
PubChem CID135468120
Molecular FormulaC35H34N4O2
Molecular Weight542.68 g/mol
Exact Mass542.27
IUPAC Name1-[(12Z)-12-(1-hydroxyethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-yl]ethanone
SMILESCC(=O)C1=CC2=N/C1=C\C1=N/C(=C(/c3c(C)cc(C)cc3C)C3=C/C(=C(\C)O)C(=N3)/C=C3/CC(C)(C)/C(=C/2)N3)C=C1
InChIInChI=1S/C35H34N4O2/c1-18-10-19(2)33(20(3)11-18)34-28-9-8-23(36-28)13-29-26(21(4)40)12-24(37-29)15-32-35(6,7)17-25(38-32)14-30-27(22(5)41)16-31(34)39-30/h8-16,38,41H,17H2,1-7H3/b25-14-,27-22-,29-13-,32-15-,34-28+
InChIKeyFWXWACZIDBJTCB-KTOUNFLTSA-N
XLogP7.16
TPSA86.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18H-porphyrin-2-yl]ethanone
CID 68944297
(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
13-Acetyl-17,18-dihydro-10-mesityl-18,18-dimethyl-5-p-tolylporphyrin
CID 136356819
3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-22,24-dihydro-12H-porphyrin-2-ol
CID 136487512
1-[17,17-Dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-7,18,22,23-tetrahydroporphyrin-2-ylidene]ethanol
CID 136628052
1-[(1Z,14Z)-17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,19,23,24-tetrahydro-16H-porphyrin-2-yl]ethanone
CID 173123737
(5Z,14Z,19Z)-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-1,4,21,22-tetrahydroporphyrin-2-one
CID 173156277
1-[17,17,20-Trimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol
CID 173334985
zinc (1Z)-1-[12-acetyl-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate
CID 11606861
zinc (Z)-[12-formyl-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]methanolate
CID 16745197

Frequently Asked Questions

What is the IUPAC name of 1-[(12Z)-12-(1-hydroxyethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-yl]ethanone?
The IUPAC name of 1-[(12Z)-12-(1-hydroxyethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-yl]ethanone (CID 135468120) is 1-[(12Z)-12-(1-hydroxyethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-yl]ethanone.
What is the SMILES notation for 1-[(12Z)-12-(1-hydroxyethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-yl]ethanone?
The canonical SMILES for 1-[(12Z)-12-(1-hydroxyethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-yl]ethanone is CC(=O)C1=CC2=N/C1=C\C1=N/C(=C(/c3c(C)cc(C)cc3C)C3=C/C(=C(\C)O)C(=N3)/C=C3/CC(C)(C)/C(=C/2)N3)C=C1.
What is the InChIKey of 1-[(12Z)-12-(1-hydroxyethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-yl]ethanone?
The InChIKey is FWXWACZIDBJTCB-KTOUNFLTSA-N. The full InChI is InChI=1S/C35H34N4O2/c1-18-10-19(2)33(20(3)11-18)34-28-9-8-23(36-28)13-29-26(21(4)40)12-24(37-29)15-32-35(6,7)17-25(38-32)14-30-27(22(5)41)16-31(34)39-30/h8-16,38,41H,17H2,1-7H3/b25-14-,27-22-,29-13-,32-15-,34-28+.
What are the key properties of 1-[(12Z)-12-(1-hydroxyethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-yl]ethanone?
1-[(12Z)-12-(1-hydroxyethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-yl]ethanone has a molecular weight of 542.68 g/mol, XLogP of 7.16, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(12Z)-12-(1-hydroxyethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-yl]ethanone is sourced from PubChem (CID 135468120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).