(Z)-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]methanol

C39H36N4O — CID 135829289

IUPAC(Z)-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]methanol
SMILESCc1ccc(/C2=C3\C=CC(=N3)/C=C3\N/C(=C\C4=NC(=C/C4=C/O)/C(c4c(C)cc(C)cc4C)=C4/C=CC2=N4)CC3(C)C)cc1
InChIInChI=1S/C39H36N4O/c1-22-7-9-26(10-8-22)37-30-12-11-28(40-30)19-35-39(5,6)20-29(41-35)18-33-27(21-44)17-34(43-33)38(32-14-13-31(37)42-32)36-24(3)15-23(2)16-25(36)4/h7-19,21,41,44H,20H2,1-6H3/b27-21-,29-18-,35-19-,37-30-,38-32+
InChIKeyZJBMPSPGPHOXPG-FWSUZMLXSA-N
MW576.74 g/mol
LogP8.65
Rot. Bonds2

About (Z)-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]methanol

(Z)-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]methanol (PubChem CID 135829289) has the molecular formula C39H36N4O and a molecular weight of 576.74 g/mol. Its IUPAC name is (Z)-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]methanol.

Molecular Properties

Compound Name(Z)-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]methanol
PubChem CID135829289
Molecular FormulaC39H36N4O
Molecular Weight576.74 g/mol
Exact Mass576.29
IUPAC Name(Z)-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]methanol
SMILESCc1ccc(/C2=C3\C=CC(=N3)/C=C3\N/C(=C\C4=NC(=C/C4=C/O)/C(c4c(C)cc(C)cc4C)=C4/C=CC2=N4)CC3(C)C)cc1
InChIInChI=1S/C39H36N4O/c1-22-7-9-26(10-8-22)37-30-12-11-28(40-30)19-35-39(5,6)20-29(41-35)18-33-27(21-44)17-34(43-33)38(32-14-13-31(37)42-32)36-24(3)15-23(2)16-25(36)4/h7-19,21,41,44H,20H2,1-6H3/b27-21-,29-18-,35-19-,37-30-,38-32+
InChIKeyZJBMPSPGPHOXPG-FWSUZMLXSA-N
XLogP8.65
TPSA69.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.74
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol
CID 135403238
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
3,3,10-trimethyl-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol
CID 136001485
(5Z,10Z,14Z,19Z)-3,3-dimethyl-10-(4-methylphenyl)-20-phenyl-15-(2,4,6-trimethylphenyl)-2,4,21,23-tetrahydro-1H-porphyrin
CID 136351641
13-Acetyl-17,18-dihydro-10-mesityl-18,18-dimethyl-5-p-tolylporphyrin
CID 136356819
10-(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-3,3-dimethyl-22,24-dihydro-12H-porphyrin-2-ol
CID 136457439

Frequently Asked Questions

What is the IUPAC name of (Z)-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]methanol?
The IUPAC name of (Z)-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]methanol (CID 135829289) is (Z)-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]methanol.
What is the SMILES notation for (Z)-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]methanol?
The canonical SMILES for (Z)-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]methanol is Cc1ccc(/C2=C3\C=CC(=N3)/C=C3\N/C(=C\C4=NC(=C/C4=C/O)/C(c4c(C)cc(C)cc4C)=C4/C=CC2=N4)CC3(C)C)cc1.
What is the InChIKey of (Z)-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]methanol?
The InChIKey is ZJBMPSPGPHOXPG-FWSUZMLXSA-N. The full InChI is InChI=1S/C39H36N4O/c1-22-7-9-26(10-8-22)37-30-12-11-28(40-30)19-35-39(5,6)20-29(41-35)18-33-27(21-44)17-34(43-33)38(32-14-13-31(37)42-32)36-24(3)15-23(2)16-25(36)4/h7-19,21,41,44H,20H2,1-6H3/b27-21-,29-18-,35-19-,37-30-,38-32+.
What are the key properties of (Z)-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]methanol?
(Z)-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]methanol has a molecular weight of 576.74 g/mol, XLogP of 8.65, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]methanol is sourced from PubChem (CID 135829289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).