(1Z)-1-[13,13-dimethyl-5-(4-methylphenyl)-12,23-dihydroporphyrin-2-ylidene]ethanol

C31H28N4O — CID 135846004

IUPAC(1Z)-1-[13,13-dimethyl-5-(4-methylphenyl)-12,23-dihydroporphyrin-2-ylidene]ethanol
SMILESC/C(O)=C1\C=C2N=C1/C=C1/C=CC(=N1)/C=C1\N/C(=C\C3=N/C(=C\2c2ccc(C)cc2)C=C3)CC1(C)C
InChIInChI=1S/C31H28N4O/c1-18-5-7-20(8-6-18)30-26-12-11-21(33-26)13-24-17-31(3,4)29(34-24)15-23-10-9-22(32-23)14-27-25(19(2)36)16-28(30)35-27/h5-16,34,36H,17H2,1-4H3/b22-14-,24-13-,25-19-,29-15-,30-26-
InChIKeyBPNALQSBNZHXNA-YXMIUUOHSA-N
MW472.59 g/mol
LogP6.58
Rot. Bonds1

About (1Z)-1-[13,13-dimethyl-5-(4-methylphenyl)-12,23-dihydroporphyrin-2-ylidene]ethanol

(1Z)-1-[13,13-dimethyl-5-(4-methylphenyl)-12,23-dihydroporphyrin-2-ylidene]ethanol (PubChem CID 135846004) has the molecular formula C31H28N4O and a molecular weight of 472.59 g/mol. Its IUPAC name is (1Z)-1-[13,13-dimethyl-5-(4-methylphenyl)-12,23-dihydroporphyrin-2-ylidene]ethanol.

Molecular Properties

Compound Name(1Z)-1-[13,13-dimethyl-5-(4-methylphenyl)-12,23-dihydroporphyrin-2-ylidene]ethanol
PubChem CID135846004
Molecular FormulaC31H28N4O
Molecular Weight472.59 g/mol
Exact Mass472.23
IUPAC Name(1Z)-1-[13,13-dimethyl-5-(4-methylphenyl)-12,23-dihydroporphyrin-2-ylidene]ethanol
SMILESC/C(O)=C1\C=C2N=C1/C=C1/C=CC(=N1)/C=C1\N/C(=C\C3=N/C(=C\2c2ccc(C)cc2)C=C3)CC1(C)C
InChIInChI=1S/C31H28N4O/c1-18-5-7-20(8-6-18)30-26-12-11-21(33-26)13-24-17-31(3,4)29(34-24)15-23-10-9-22(32-23)14-27-25(19(2)36)16-28(30)35-27/h5-16,34,36H,17H2,1-4H3/b22-14-,24-13-,25-19-,29-15-,30-26-
InChIKeyBPNALQSBNZHXNA-YXMIUUOHSA-N
XLogP6.58
TPSA69.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 56.58
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-[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
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
ethane;18-methyl-7-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]-13,15-dimethylidene-12-(4-methylphenyl)-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,4,6,8(21),9,11,16-octaene
CID 142185535
10-Phenyl-3,21-dihydroporphyrin-2-ol
CID 142252964
15-Phenyl-3,21-dihydroporphyrin-2-ol
CID 142252966
1-(3-amino-23H-porphyrin-2-ylidene)-3-phenylprop-2-en-1-ol
CID 161269012
1-[17,17,20-Trimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol
CID 173334985

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[13,13-dimethyl-5-(4-methylphenyl)-12,23-dihydroporphyrin-2-ylidene]ethanol?
The IUPAC name of (1Z)-1-[13,13-dimethyl-5-(4-methylphenyl)-12,23-dihydroporphyrin-2-ylidene]ethanol (CID 135846004) is (1Z)-1-[13,13-dimethyl-5-(4-methylphenyl)-12,23-dihydroporphyrin-2-ylidene]ethanol.
What is the SMILES notation for (1Z)-1-[13,13-dimethyl-5-(4-methylphenyl)-12,23-dihydroporphyrin-2-ylidene]ethanol?
The canonical SMILES for (1Z)-1-[13,13-dimethyl-5-(4-methylphenyl)-12,23-dihydroporphyrin-2-ylidene]ethanol is C/C(O)=C1\C=C2N=C1/C=C1/C=CC(=N1)/C=C1\N/C(=C\C3=N/C(=C\2c2ccc(C)cc2)C=C3)CC1(C)C.
What is the InChIKey of (1Z)-1-[13,13-dimethyl-5-(4-methylphenyl)-12,23-dihydroporphyrin-2-ylidene]ethanol?
The InChIKey is BPNALQSBNZHXNA-YXMIUUOHSA-N. The full InChI is InChI=1S/C31H28N4O/c1-18-5-7-20(8-6-18)30-26-12-11-21(33-26)13-24-17-31(3,4)29(34-24)15-23-10-9-22(32-23)14-27-25(19(2)36)16-28(30)35-27/h5-16,34,36H,17H2,1-4H3/b22-14-,24-13-,25-19-,29-15-,30-26-.
What are the key properties of (1Z)-1-[13,13-dimethyl-5-(4-methylphenyl)-12,23-dihydroporphyrin-2-ylidene]ethanol?
(1Z)-1-[13,13-dimethyl-5-(4-methylphenyl)-12,23-dihydroporphyrin-2-ylidene]ethanol has a molecular weight of 472.59 g/mol, XLogP of 6.58, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[13,13-dimethyl-5-(4-methylphenyl)-12,23-dihydroporphyrin-2-ylidene]ethanol is sourced from PubChem (CID 135846004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).