4-(10,20-diphenylporphyrin-5-yl)but-3-yn-1-ol

C36H24N4O — CID 67712126

IUPAC4-(10,20-diphenylporphyrin-5-yl)but-3-yn-1-ol
SMILESOCCC#C/C1=C2\C=CC(=N2)/C(c2ccccc2)=C2/C=CC(=N2)/C=C2/C=CC(=N2)/C(c2ccccc2)=C2/C=CC1=N2
InChIInChI=1S/C36H24N4O/c41-22-8-7-13-28-29-18-20-33(39-29)35(24-9-3-1-4-10-24)31-16-14-26(37-31)23-27-15-17-32(38-27)36(25-11-5-2-6-12-25)34-21-19-30(28)40-34/h1-6,9-12,14-21,23,41H,8,22H2/b26-23-,27-23-,29-28-,30-28-,35-31-,35-33-,36-32-,36-34-
InChIKeyRVGADVJHGWAUPJ-JSZSPXERSA-N
MW528.62 g/mol
LogP6.39
Rot. Bonds3

About 4-(10,20-diphenylporphyrin-5-yl)but-3-yn-1-ol

4-(10,20-diphenylporphyrin-5-yl)but-3-yn-1-ol (PubChem CID 67712126) has the molecular formula C36H24N4O and a molecular weight of 528.62 g/mol. Its IUPAC name is 4-(10,20-diphenylporphyrin-5-yl)but-3-yn-1-ol.

Molecular Properties

Compound Name4-(10,20-diphenylporphyrin-5-yl)but-3-yn-1-ol
PubChem CID67712126
Molecular FormulaC36H24N4O
Molecular Weight528.62 g/mol
Exact Mass528.20
IUPAC Name4-(10,20-diphenylporphyrin-5-yl)but-3-yn-1-ol
SMILESOCCC#C/C1=C2\C=CC(=N2)/C(c2ccccc2)=C2/C=CC(=N2)/C=C2/C=CC(=N2)/C(c2ccccc2)=C2/C=CC1=N2
InChIInChI=1S/C36H24N4O/c41-22-8-7-13-28-29-18-20-33(39-29)35(24-9-3-1-4-10-24)31-16-14-26(37-31)23-27-15-17-32(38-27)36(25-11-5-2-6-12-25)34-21-19-30(28)40-34/h1-6,9-12,14-21,23,41H,8,22H2/b26-23-,27-23-,29-28-,30-28-,35-31-,35-33-,36-32-,36-34-
InChIKeyRVGADVJHGWAUPJ-JSZSPXERSA-N
XLogP6.39
TPSA69.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.62
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(10,20-diphenylporphyrin-5-yl)but-3-yn-1-ol?
The IUPAC name of 4-(10,20-diphenylporphyrin-5-yl)but-3-yn-1-ol (CID 67712126) is 4-(10,20-diphenylporphyrin-5-yl)but-3-yn-1-ol.
What is the SMILES notation for 4-(10,20-diphenylporphyrin-5-yl)but-3-yn-1-ol?
The canonical SMILES for 4-(10,20-diphenylporphyrin-5-yl)but-3-yn-1-ol is OCCC#C/C1=C2\C=CC(=N2)/C(c2ccccc2)=C2/C=CC(=N2)/C=C2/C=CC(=N2)/C(c2ccccc2)=C2/C=CC1=N2.
What is the InChIKey of 4-(10,20-diphenylporphyrin-5-yl)but-3-yn-1-ol?
The InChIKey is RVGADVJHGWAUPJ-JSZSPXERSA-N. The full InChI is InChI=1S/C36H24N4O/c41-22-8-7-13-28-29-18-20-33(39-29)35(24-9-3-1-4-10-24)31-16-14-26(37-31)23-27-15-17-32(38-27)36(25-11-5-2-6-12-25)34-21-19-30(28)40-34/h1-6,9-12,14-21,23,41H,8,22H2/b26-23-,27-23-,29-28-,30-28-,35-31-,35-33-,36-32-,36-34-.
What are the key properties of 4-(10,20-diphenylporphyrin-5-yl)but-3-yn-1-ol?
4-(10,20-diphenylporphyrin-5-yl)but-3-yn-1-ol has a molecular weight of 528.62 g/mol, XLogP of 6.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10,20-diphenylporphyrin-5-yl)but-3-yn-1-ol is sourced from PubChem (CID 67712126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).