1-[(12E)-18-bromo-12-(1-hydroxyethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-yl]ethanone

C35H33BrN4O2 — CID 135879773

IUPAC1-[(12E)-18-bromo-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=C1Br
InChIInChI=1S/C35H33BrN4O2/c1-17-8-18(2)33(19(3)9-17)34-30-13-25(21(5)42)27(39-30)11-23-16-35(6,7)32(38-23)12-22-10-24(20(4)41)28(37-22)15-29-26(36)14-31(34)40-29/h8-15,38,42H,16H2,1-7H3/b23-11-,25-21+,28-15-,32-12-,34-31+
InChIKeyUUUORHQLRVFSTK-XKYDYCBISA-N
MW621.58 g/mol
LogP7.88
Rot. Bonds2

About 1-[(12E)-18-bromo-12-(1-hydroxyethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-yl]ethanone

1-[(12E)-18-bromo-12-(1-hydroxyethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-yl]ethanone (PubChem CID 135879773) has the molecular formula C35H33BrN4O2 and a molecular weight of 621.58 g/mol. Its IUPAC name is 1-[(12E)-18-bromo-12-(1-hydroxyethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(12E)-18-bromo-12-(1-hydroxyethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-yl]ethanone
PubChem CID135879773
Molecular FormulaC35H33BrN4O2
Molecular Weight621.58 g/mol
Exact Mass620.18
IUPAC Name1-[(12E)-18-bromo-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=C1Br
InChIInChI=1S/C35H33BrN4O2/c1-17-8-18(2)33(19(3)9-17)34-30-13-25(21(5)42)27(39-30)11-23-16-35(6,7)32(38-23)12-22-10-24(20(4)41)28(37-22)15-29-26(36)14-31(34)40-29/h8-15,38,42H,16H2,1-7H3/b23-11-,25-21+,28-15-,32-12-,34-31+
InChIKeyUUUORHQLRVFSTK-XKYDYCBISA-N
XLogP7.88
TPSA86.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.58
LogP ≤ 57.88
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

(1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol
CID 135510036
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
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
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
1-[(12Z)-12-(1-hydroxyethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-yl]ethanone
CID 135468120
(1E)-1-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol
CID 135541557
(1E)-1-[20-bromo-17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol
CID 135541559
(1E)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol
CID 135670847
(1Z)-1-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol
CID 135710936
(1Z)-1-[20-bromo-17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol
CID 135710937

Frequently Asked Questions

What is the IUPAC name of 1-[(12E)-18-bromo-12-(1-hydroxyethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-yl]ethanone?
The IUPAC name of 1-[(12E)-18-bromo-12-(1-hydroxyethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-yl]ethanone (CID 135879773) is 1-[(12E)-18-bromo-12-(1-hydroxyethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-yl]ethanone.
What is the SMILES notation for 1-[(12E)-18-bromo-12-(1-hydroxyethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-yl]ethanone?
The canonical SMILES for 1-[(12E)-18-bromo-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=C1Br.
What is the InChIKey of 1-[(12E)-18-bromo-12-(1-hydroxyethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-yl]ethanone?
The InChIKey is UUUORHQLRVFSTK-XKYDYCBISA-N. The full InChI is InChI=1S/C35H33BrN4O2/c1-17-8-18(2)33(19(3)9-17)34-30-13-25(21(5)42)27(39-30)11-23-16-35(6,7)32(38-23)12-22-10-24(20(4)41)28(37-22)15-29-26(36)14-31(34)40-29/h8-15,38,42H,16H2,1-7H3/b23-11-,25-21+,28-15-,32-12-,34-31+.
What are the key properties of 1-[(12E)-18-bromo-12-(1-hydroxyethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-yl]ethanone?
1-[(12E)-18-bromo-12-(1-hydroxyethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-yl]ethanone has a molecular weight of 621.58 g/mol, XLogP of 7.88, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(12E)-18-bromo-12-(1-hydroxyethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-yl]ethanone is sourced from PubChem (CID 135879773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).