(Z)-[13,13-dimethyl-5-(4-methylphenyl)-12,23-dihydroporphyrin-2-ylidene]methanol

C30H26N4O — CID 135846005

IUPAC(Z)-[13,13-dimethyl-5-(4-methylphenyl)-12,23-dihydroporphyrin-2-ylidene]methanol
SMILESCc1ccc(/C2=C3\C=CC(=N3)/C=C3/CC(C)(C)/C(=C/C4=N/C(=C\C5=NC2=C/C5=C/O)C=C4)N3)cc1
InChIInChI=1S/C30H26N4O/c1-18-4-6-19(7-5-18)29-25-11-10-21(32-25)13-24-16-30(2,3)28(33-24)15-23-9-8-22(31-23)14-26-20(17-35)12-27(29)34-26/h4-15,17,33,35H,16H2,1-3H3/b20-17-,22-14-,24-13-,28-15-,29-25-
InChIKeyHPBVNPYHXOCEKI-HQDRQZFUSA-N
MW458.57 g/mol
LogP6.19
Rot. Bonds1

About (Z)-[13,13-dimethyl-5-(4-methylphenyl)-12,23-dihydroporphyrin-2-ylidene]methanol

(Z)-[13,13-dimethyl-5-(4-methylphenyl)-12,23-dihydroporphyrin-2-ylidene]methanol (PubChem CID 135846005) has the molecular formula C30H26N4O and a molecular weight of 458.57 g/mol. Its IUPAC name is (Z)-[13,13-dimethyl-5-(4-methylphenyl)-12,23-dihydroporphyrin-2-ylidene]methanol.

Molecular Properties

Compound Name(Z)-[13,13-dimethyl-5-(4-methylphenyl)-12,23-dihydroporphyrin-2-ylidene]methanol
PubChem CID135846005
Molecular FormulaC30H26N4O
Molecular Weight458.57 g/mol
Exact Mass458.21
IUPAC Name(Z)-[13,13-dimethyl-5-(4-methylphenyl)-12,23-dihydroporphyrin-2-ylidene]methanol
SMILESCc1ccc(/C2=C3\C=CC(=N3)/C=C3/CC(C)(C)/C(=C/C4=N/C(=C\C5=NC2=C/C5=C/O)C=C4)N3)cc1
InChIInChI=1S/C30H26N4O/c1-18-4-6-19(7-5-18)29-25-11-10-21(32-25)13-24-16-30(2,3)28(33-24)15-23-9-8-22(31-23)14-26-20(17-35)12-27(29)34-26/h4-15,17,33,35H,16H2,1-3H3/b20-17-,22-14-,24-13-,28-15-,29-25-
InChIKeyHPBVNPYHXOCEKI-HQDRQZFUSA-N
XLogP6.19
TPSA69.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.57
LogP ≤ 56.19
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

(1Z)-1-[20-bromo-17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol
CID 135710937
21,21-dimethyl-9,14-bis(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 136721272
zinc (1Z)-1-[13,13-dimethyl-5-(4-methylphenyl)-12H-porphyrin-21-id-2-ylidene]ethanolate
CID 23628973
3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol;zinc
CID 170159980
4-[3-(4-formylphenyl)-5,15-diphenylporphyrin-2-yl]benzaldehyde
CID 174830558
5-(4-ethynylphenyl)-10-(2,4,6-trimethylphenyl)porphyrin
CID 87275252
(5Z,10Z,14Z,19Z)-15-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-1,2,21,23-tetrahydroporphyrin
CID 89086428
5,15-bis(4-methylphenyl)-10,20-dipyridin-4-ylporphyrin
CID 70297532
sodium 3-phenylporphyrin-2-sulfonate
CID 87971901
5,10,15-tris(3,5-ditert-butylphenyl)porphyrin
CID 68978180
2,3-dibromoporphyrin
CID 66625695
4-[3-(4-carboxyphenyl)-5,10-dihexylporphyrin-2-yl]benzoic acid
CID 67361588

Frequently Asked Questions

What is the IUPAC name of (Z)-[13,13-dimethyl-5-(4-methylphenyl)-12,23-dihydroporphyrin-2-ylidene]methanol?
The IUPAC name of (Z)-[13,13-dimethyl-5-(4-methylphenyl)-12,23-dihydroporphyrin-2-ylidene]methanol (CID 135846005) is (Z)-[13,13-dimethyl-5-(4-methylphenyl)-12,23-dihydroporphyrin-2-ylidene]methanol.
What is the SMILES notation for (Z)-[13,13-dimethyl-5-(4-methylphenyl)-12,23-dihydroporphyrin-2-ylidene]methanol?
The canonical SMILES for (Z)-[13,13-dimethyl-5-(4-methylphenyl)-12,23-dihydroporphyrin-2-ylidene]methanol is Cc1ccc(/C2=C3\C=CC(=N3)/C=C3/CC(C)(C)/C(=C/C4=N/C(=C\C5=NC2=C/C5=C/O)C=C4)N3)cc1.
What is the InChIKey of (Z)-[13,13-dimethyl-5-(4-methylphenyl)-12,23-dihydroporphyrin-2-ylidene]methanol?
The InChIKey is HPBVNPYHXOCEKI-HQDRQZFUSA-N. The full InChI is InChI=1S/C30H26N4O/c1-18-4-6-19(7-5-18)29-25-11-10-21(32-25)13-24-16-30(2,3)28(33-24)15-23-9-8-22(31-23)14-26-20(17-35)12-27(29)34-26/h4-15,17,33,35H,16H2,1-3H3/b20-17-,22-14-,24-13-,28-15-,29-25-.
What are the key properties of (Z)-[13,13-dimethyl-5-(4-methylphenyl)-12,23-dihydroporphyrin-2-ylidene]methanol?
(Z)-[13,13-dimethyl-5-(4-methylphenyl)-12,23-dihydroporphyrin-2-ylidene]methanol has a molecular weight of 458.57 g/mol, XLogP of 6.19, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[13,13-dimethyl-5-(4-methylphenyl)-12,23-dihydroporphyrin-2-ylidene]methanol is sourced from PubChem (CID 135846005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).