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

C32H28N4O2 — CID 177411650

IUPAC1-[(12Z)-12-(1-hydroxyethylidene)-7,7-dimethyl-15-phenyl-8,22-dihydroporphyrin-2-yl]ethanone
SMILESCC(=O)C1=CC2=N/C1=C\C1=N/C(=C(/c3ccccc3)C3=C/C(=C(\C)O)C(=N3)/C=C3/CC(C)(C)/C(=C/2)N3)C=C1
InChIInChI=1S/C32H28N4O2/c1-18(37)24-12-22-15-30-32(3,4)17-23(35-30)14-28-25(19(2)38)16-29(36-28)31(20-8-6-5-7-9-20)26-11-10-21(33-26)13-27(24)34-22/h5-16,35,38H,17H2,1-4H3/b23-14-,25-19-,27-13-,30-15-,31-26-
InChIKeyFEBZOQRJCQUHCL-PLCUUPBCSA-N
MW500.60 g/mol
LogP6.23
Rot. Bonds2

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

1-[(12Z)-12-(1-hydroxyethylidene)-7,7-dimethyl-15-phenyl-8,22-dihydroporphyrin-2-yl]ethanone (PubChem CID 177411650) has the molecular formula C32H28N4O2 and a molecular weight of 500.60 g/mol. Its IUPAC name is 1-[(12Z)-12-(1-hydroxyethylidene)-7,7-dimethyl-15-phenyl-8,22-dihydroporphyrin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(12Z)-12-(1-hydroxyethylidene)-7,7-dimethyl-15-phenyl-8,22-dihydroporphyrin-2-yl]ethanone
PubChem CID177411650
Molecular FormulaC32H28N4O2
Molecular Weight500.60 g/mol
Exact Mass500.22
IUPAC Name1-[(12Z)-12-(1-hydroxyethylidene)-7,7-dimethyl-15-phenyl-8,22-dihydroporphyrin-2-yl]ethanone
SMILESCC(=O)C1=CC2=N/C1=C\C1=N/C(=C(/c3ccccc3)C3=C/C(=C(\C)O)C(=N3)/C=C3/CC(C)(C)/C(=C/2)N3)C=C1
InChIInChI=1S/C32H28N4O2/c1-18(37)24-12-22-15-30-32(3,4)17-23(35-30)14-28-25(19(2)38)16-29(36-28)31(20-8-6-5-7-9-20)26-11-10-21(33-26)13-27(24)34-22/h5-16,35,38H,17H2,1-4H3/b23-14-,25-19-,27-13-,30-15-,31-26-
InChIKeyFEBZOQRJCQUHCL-PLCUUPBCSA-N
XLogP6.23
TPSA86.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 56.23
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-[4-Hydroxy-21,21-dimethyl-9-(2,3,4,5,6-pentafluorophenyl)-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-16-yl]ethanone
CID 136776336
1-[(12Z)-12-(1-hydroxyethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-yl]ethanone
CID 135468120
(12Z)-12-(hydroxymethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-carbaldehyde
CID 135712442
(1Z)-1-[13,13-dimethyl-5-(4-methylphenyl)-12,23-dihydroporphyrin-2-ylidene]ethanol
CID 135846004
(Z)-[13,13-dimethyl-5-(4-methylphenyl)-12,23-dihydroporphyrin-2-ylidene]methanol
CID 135846005
(12Z)-12-(hydroxymethylidene)-21,21-dimethyl-9-(2,4,6-trimethylphenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaen-4-one
CID 135879748
1-[(12E)-18-bromo-12-(1-hydroxyethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-yl]ethanone
CID 135879773
1-[4-Hydroxy-21,21-dimethyl-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-12-yl]ethanone
CID 135879781
1-[4-Hydroxy-21,21-dimethyl-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-16-yl]ethanone
CID 136776334
1-(4-Hydroxy-21,21-dimethyl-9-phenyl-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-16-yl)ethanone
CID 136776335
12-(Hydroxymethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-carbaldehyde
CID 136826537
(1E)-1-[13,13-dimethyl-5-(4-methylphenyl)-12,23-dihydroporphyrin-2-ylidene]ethanol
CID 177567834

Frequently Asked Questions

What is the IUPAC name of 1-[(12Z)-12-(1-hydroxyethylidene)-7,7-dimethyl-15-phenyl-8,22-dihydroporphyrin-2-yl]ethanone?
The IUPAC name of 1-[(12Z)-12-(1-hydroxyethylidene)-7,7-dimethyl-15-phenyl-8,22-dihydroporphyrin-2-yl]ethanone (CID 177411650) is 1-[(12Z)-12-(1-hydroxyethylidene)-7,7-dimethyl-15-phenyl-8,22-dihydroporphyrin-2-yl]ethanone.
What is the SMILES notation for 1-[(12Z)-12-(1-hydroxyethylidene)-7,7-dimethyl-15-phenyl-8,22-dihydroporphyrin-2-yl]ethanone?
The canonical SMILES for 1-[(12Z)-12-(1-hydroxyethylidene)-7,7-dimethyl-15-phenyl-8,22-dihydroporphyrin-2-yl]ethanone is CC(=O)C1=CC2=N/C1=C\C1=N/C(=C(/c3ccccc3)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-phenyl-8,22-dihydroporphyrin-2-yl]ethanone?
The InChIKey is FEBZOQRJCQUHCL-PLCUUPBCSA-N. The full InChI is InChI=1S/C32H28N4O2/c1-18(37)24-12-22-15-30-32(3,4)17-23(35-30)14-28-25(19(2)38)16-29(36-28)31(20-8-6-5-7-9-20)26-11-10-21(33-26)13-27(24)34-22/h5-16,35,38H,17H2,1-4H3/b23-14-,25-19-,27-13-,30-15-,31-26-.
What are the key properties of 1-[(12Z)-12-(1-hydroxyethylidene)-7,7-dimethyl-15-phenyl-8,22-dihydroporphyrin-2-yl]ethanone?
1-[(12Z)-12-(1-hydroxyethylidene)-7,7-dimethyl-15-phenyl-8,22-dihydroporphyrin-2-yl]ethanone has a molecular weight of 500.60 g/mol, XLogP of 6.23, 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-phenyl-8,22-dihydroporphyrin-2-yl]ethanone is sourced from PubChem (CID 177411650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).