(Z)-[5,10,15,20-tetrakis(4-methylphenyl)-24H-porphyrin-2-ylidene]methanol

C49H38N4O — CID 135665874

IUPAC(Z)-[5,10,15,20-tetrakis(4-methylphenyl)-24H-porphyrin-2-ylidene]methanol
SMILESCc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C)cc3)=C3/C=CC(=N3)/C(c3ccc(C)cc3)=c3/cc/c([nH]3)=C(\c3ccc(C)cc3)C3=NC2=C/C3=C/O)cc1
InChIInChI=1S/C49H38N4O/c1-29-5-13-33(14-6-29)45-38-21-22-39(50-38)46(34-15-7-30(2)8-16-34)41-25-26-43(52-41)48(36-19-11-32(4)12-20-36)49-37(28-54)27-44(53-49)47(42-24-23-40(45)51-42)35-17-9-31(3)10-18-35/h5-28,52,54H,1-4H3/b37-28-,45-38-,46-41-,47-42-,48-43-
InChIKeyVJKUFCSCLFNXFZ-UZZSFHOLSA-N
MW698.87 g/mol
LogP9.28
Rot. Bonds4

About (Z)-[5,10,15,20-tetrakis(4-methylphenyl)-24H-porphyrin-2-ylidene]methanol

(Z)-[5,10,15,20-tetrakis(4-methylphenyl)-24H-porphyrin-2-ylidene]methanol (PubChem CID 135665874) has the molecular formula C49H38N4O and a molecular weight of 698.87 g/mol. Its IUPAC name is (Z)-[5,10,15,20-tetrakis(4-methylphenyl)-24H-porphyrin-2-ylidene]methanol.

Molecular Properties

Compound Name(Z)-[5,10,15,20-tetrakis(4-methylphenyl)-24H-porphyrin-2-ylidene]methanol
PubChem CID135665874
Molecular FormulaC49H38N4O
Molecular Weight698.87 g/mol
Exact Mass698.30
IUPAC Name(Z)-[5,10,15,20-tetrakis(4-methylphenyl)-24H-porphyrin-2-ylidene]methanol
SMILESCc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C)cc3)=C3/C=CC(=N3)/C(c3ccc(C)cc3)=c3/cc/c([nH]3)=C(\c3ccc(C)cc3)C3=NC2=C/C3=C/O)cc1
InChIInChI=1S/C49H38N4O/c1-29-5-13-33(14-6-29)45-38-21-22-39(50-38)46(34-15-7-30(2)8-16-34)41-25-26-43(52-41)48(36-19-11-32(4)12-20-36)49-37(28-54)27-44(53-49)47(42-24-23-40(45)51-42)35-17-9-31(3)10-18-35/h5-28,52,54H,1-4H3/b37-28-,45-38-,46-41-,47-42-,48-43-
InChIKeyVJKUFCSCLFNXFZ-UZZSFHOLSA-N
XLogP9.28
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.87
LogP ≤ 59.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 136693835
CID 136693835
CID 136693836
CID 136693836
5,10,15,20-Tetrakis[4-(trifluoromethyl)phenyl]-2,23-dihydroporphyrin
CID 136717375
3,5,7,8-Tetraphenylporphyrin-2-amine
CID 68539924
2,3,5,7-Tetrakis(4-methylphenyl)porphyrin
CID 69812105
2,3,18,20-Tetraphenylporphyrin-5-amine
CID 89761123
3,5,7,8-Tetraphenylporphyrin-2-ol
CID 136476963
1,10,15,20-tetraphenyl-3,23-dihydro-2H-porphyrin
CID 136656264
5,10,15,20-Tetraphenyl-21,23-dihydroporphyrin-21-ium chloride
CID 140373809
10,12,14,15-Tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8,11(27),12,14,16,18,20,22-dodecaene
CID 149434413
Acetic acid;2,3,5,7-tetraphenylporphyrin
CID 156579418
4,9,14,23-Tetraphenyl-24,25,26-triazapentacyclo[16.3.2.12,5.18,11.112,15]hexacosa-1(22),2(26),3,5,7,9,11,13,15(24),16,18(23)-undecaene-6,16-diamine
CID 164156666

Frequently Asked Questions

What is the IUPAC name of (Z)-[5,10,15,20-tetrakis(4-methylphenyl)-24H-porphyrin-2-ylidene]methanol?
The IUPAC name of (Z)-[5,10,15,20-tetrakis(4-methylphenyl)-24H-porphyrin-2-ylidene]methanol (CID 135665874) is (Z)-[5,10,15,20-tetrakis(4-methylphenyl)-24H-porphyrin-2-ylidene]methanol.
What is the SMILES notation for (Z)-[5,10,15,20-tetrakis(4-methylphenyl)-24H-porphyrin-2-ylidene]methanol?
The canonical SMILES for (Z)-[5,10,15,20-tetrakis(4-methylphenyl)-24H-porphyrin-2-ylidene]methanol is Cc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C)cc3)=C3/C=CC(=N3)/C(c3ccc(C)cc3)=c3/cc/c([nH]3)=C(\c3ccc(C)cc3)C3=NC2=C/C3=C/O)cc1.
What is the InChIKey of (Z)-[5,10,15,20-tetrakis(4-methylphenyl)-24H-porphyrin-2-ylidene]methanol?
The InChIKey is VJKUFCSCLFNXFZ-UZZSFHOLSA-N. The full InChI is InChI=1S/C49H38N4O/c1-29-5-13-33(14-6-29)45-38-21-22-39(50-38)46(34-15-7-30(2)8-16-34)41-25-26-43(52-41)48(36-19-11-32(4)12-20-36)49-37(28-54)27-44(53-49)47(42-24-23-40(45)51-42)35-17-9-31(3)10-18-35/h5-28,52,54H,1-4H3/b37-28-,45-38-,46-41-,47-42-,48-43-.
What are the key properties of (Z)-[5,10,15,20-tetrakis(4-methylphenyl)-24H-porphyrin-2-ylidene]methanol?
(Z)-[5,10,15,20-tetrakis(4-methylphenyl)-24H-porphyrin-2-ylidene]methanol has a molecular weight of 698.87 g/mol, XLogP of 9.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[5,10,15,20-tetrakis(4-methylphenyl)-24H-porphyrin-2-ylidene]methanol is sourced from PubChem (CID 135665874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).