(Z)-(3-phenyl-23H-porphyrin-2-ylidene)methanol

C27H18N4O — CID 162517547

IUPAC(Z)-(3-phenyl-23H-porphyrin-2-ylidene)methanol
SMILESO/C=C1\C2=NC(=C1c1ccccc1)/C=C1/C=CC(=N1)/C=c1/cc/c([nH]1)=C/C1=N/C(=C\2)C=C1
InChIInChI=1S/C27H18N4O/c32-16-24-25-14-22-10-8-20(29-22)12-18-6-7-19(28-18)13-21-9-11-23(30-21)15-26(31-25)27(24)17-4-2-1-3-5-17/h1-16,28,32H/b18-12-,19-13-,22-14-,23-15-,24-16+
InChIKeyVJLUOGLUWSDLBR-LRGDTMTBSA-N
MW414.47 g/mol
LogP3.69
Rot. Bonds1

About (Z)-(3-phenyl-23H-porphyrin-2-ylidene)methanol

(Z)-(3-phenyl-23H-porphyrin-2-ylidene)methanol (PubChem CID 162517547) has the molecular formula C27H18N4O and a molecular weight of 414.47 g/mol. Its IUPAC name is (Z)-(3-phenyl-23H-porphyrin-2-ylidene)methanol.

Molecular Properties

Compound Name(Z)-(3-phenyl-23H-porphyrin-2-ylidene)methanol
PubChem CID162517547
Molecular FormulaC27H18N4O
Molecular Weight414.47 g/mol
Exact Mass414.15
IUPAC Name(Z)-(3-phenyl-23H-porphyrin-2-ylidene)methanol
SMILESO/C=C1\C2=NC(=C1c1ccccc1)/C=C1/C=CC(=N1)/C=c1/cc/c([nH]1)=C/C1=N/C(=C\2)C=C1
InChIInChI=1S/C27H18N4O/c32-16-24-25-14-22-10-8-20(29-22)12-18-6-7-19(28-18)13-21-9-11-23(30-21)15-26(31-25)27(24)17-4-2-1-3-5-17/h1-16,28,32H/b18-12-,19-13-,22-14-,23-15-,24-16+
InChIKeyVJLUOGLUWSDLBR-LRGDTMTBSA-N
XLogP3.69
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.69
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

4-(10,20-Diphenylporphyrin-5-yl)but-3-yn-1-ol
CID 67712126
2-methylidene-5-[(Z)-(5-methylidenepyrrol-2-ylidene)-phenylmethyl]pyrrole
CID 135190897
10-Phenyl-3,21-dihydroporphyrin-2-ol
CID 142252964
15-Phenyl-3,21-dihydroporphyrin-2-ol
CID 142252966
2-[(5-Methylidenepyrrol-2-ylidene)-phenylmethyl]-5-propan-2-ylidenepyrrole
CID 147228224
1-(3-amino-23H-porphyrin-2-ylidene)-3-phenylprop-2-en-1-ol
CID 161269012
sodium hydroxy-(3-phenyl-23H-porphyrin-2-ylidene)methanolate
CID 173206447
25,26,27,28-Tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,5,7,9,11(27),12,14,16(26),17,19,21,23-tridecaen-4-ylidenemethanol
CID 173339194
2-(3-Phenylporphyrin-2-yl)ethanol
CID 174697306
3-Phenylporphyrin-2-amine
CID 174821165
3-Phenylporphyrin-2,20-diamine
CID 175158434
(Z)-(4,9,10,15-tetraethyl-5,14-dimethyl-21-phenyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16,18,21,23-tridecaen-20-ylidene)methanol
CID 135616962

Frequently Asked Questions

What is the IUPAC name of (Z)-(3-phenyl-23H-porphyrin-2-ylidene)methanol?
The IUPAC name of (Z)-(3-phenyl-23H-porphyrin-2-ylidene)methanol (CID 162517547) is (Z)-(3-phenyl-23H-porphyrin-2-ylidene)methanol.
What is the SMILES notation for (Z)-(3-phenyl-23H-porphyrin-2-ylidene)methanol?
The canonical SMILES for (Z)-(3-phenyl-23H-porphyrin-2-ylidene)methanol is O/C=C1\C2=NC(=C1c1ccccc1)/C=C1/C=CC(=N1)/C=c1/cc/c([nH]1)=C/C1=N/C(=C\2)C=C1.
What is the InChIKey of (Z)-(3-phenyl-23H-porphyrin-2-ylidene)methanol?
The InChIKey is VJLUOGLUWSDLBR-LRGDTMTBSA-N. The full InChI is InChI=1S/C27H18N4O/c32-16-24-25-14-22-10-8-20(29-22)12-18-6-7-19(28-18)13-21-9-11-23(30-21)15-26(31-25)27(24)17-4-2-1-3-5-17/h1-16,28,32H/b18-12-,19-13-,22-14-,23-15-,24-16+.
What are the key properties of (Z)-(3-phenyl-23H-porphyrin-2-ylidene)methanol?
(Z)-(3-phenyl-23H-porphyrin-2-ylidene)methanol has a molecular weight of 414.47 g/mol, XLogP of 3.69, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-(3-phenyl-23H-porphyrin-2-ylidene)methanol is sourced from PubChem (CID 162517547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).