1-[4-bis[4-(2,5-dimethylpyrrol-1-yl)phenyl]phosphorylphenyl]-2,5-dimethylpyrrole

C36H36N3OP — CID 134973585

IUPAC1-[4-bis[4-(2,5-dimethylpyrrol-1-yl)phenyl]phosphorylphenyl]-2,5-dimethylpyrrole
SMILESCc1ccc(C)n1-c1ccc(P(=O)(c2ccc(-n3c(C)ccc3C)cc2)c2ccc(-n3c(C)ccc3C)cc2)cc1
InChIInChI=1S/C36H36N3OP/c1-25-7-8-26(2)37(25)31-13-19-34(20-14-31)41(40,35-21-15-32(16-22-35)38-27(3)9-10-28(38)4)36-23-17-33(18-24-36)39-29(5)11-12-30(39)6/h7-24H,1-6H3
InChIKeyXJGPCTFEGYRLGU-UHFFFAOYSA-N
MW557.68 g/mol
LogP7.55
Rot. Bonds6

About 1-[4-bis[4-(2,5-dimethylpyrrol-1-yl)phenyl]phosphorylphenyl]-2,5-dimethylpyrrole

1-[4-bis[4-(2,5-dimethylpyrrol-1-yl)phenyl]phosphorylphenyl]-2,5-dimethylpyrrole (PubChem CID 134973585) has the molecular formula C36H36N3OP and a molecular weight of 557.68 g/mol. Its IUPAC name is 1-[4-bis[4-(2,5-dimethylpyrrol-1-yl)phenyl]phosphorylphenyl]-2,5-dimethylpyrrole.

Molecular Properties

Compound Name1-[4-bis[4-(2,5-dimethylpyrrol-1-yl)phenyl]phosphorylphenyl]-2,5-dimethylpyrrole
PubChem CID134973585
Molecular FormulaC36H36N3OP
Molecular Weight557.68 g/mol
Exact Mass557.26
IUPAC Name1-[4-bis[4-(2,5-dimethylpyrrol-1-yl)phenyl]phosphorylphenyl]-2,5-dimethylpyrrole
SMILESCc1ccc(C)n1-c1ccc(P(=O)(c2ccc(-n3c(C)ccc3C)cc2)c2ccc(-n3c(C)ccc3C)cc2)cc1
InChIInChI=1S/C36H36N3OP/c1-25-7-8-26(2)37(25)31-13-19-34(20-14-31)41(40,35-21-15-32(16-22-35)38-27(3)9-10-28(38)4)36-23-17-33(18-24-36)39-29(5)11-12-30(39)6/h7-24H,1-6H3
InChIKeyXJGPCTFEGYRLGU-UHFFFAOYSA-N
XLogP7.55
TPSA31.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.68
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bis[4-(2,5-dimethylpyrrol-1-yl)phenyl]phosphorylphenyl]-2,5-dimethylpyrrole?
The IUPAC name of 1-[4-bis[4-(2,5-dimethylpyrrol-1-yl)phenyl]phosphorylphenyl]-2,5-dimethylpyrrole (CID 134973585) is 1-[4-bis[4-(2,5-dimethylpyrrol-1-yl)phenyl]phosphorylphenyl]-2,5-dimethylpyrrole.
What is the SMILES notation for 1-[4-bis[4-(2,5-dimethylpyrrol-1-yl)phenyl]phosphorylphenyl]-2,5-dimethylpyrrole?
The canonical SMILES for 1-[4-bis[4-(2,5-dimethylpyrrol-1-yl)phenyl]phosphorylphenyl]-2,5-dimethylpyrrole is Cc1ccc(C)n1-c1ccc(P(=O)(c2ccc(-n3c(C)ccc3C)cc2)c2ccc(-n3c(C)ccc3C)cc2)cc1.
What is the InChIKey of 1-[4-bis[4-(2,5-dimethylpyrrol-1-yl)phenyl]phosphorylphenyl]-2,5-dimethylpyrrole?
The InChIKey is XJGPCTFEGYRLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N3OP/c1-25-7-8-26(2)37(25)31-13-19-34(20-14-31)41(40,35-21-15-32(16-22-35)38-27(3)9-10-28(38)4)36-23-17-33(18-24-36)39-29(5)11-12-30(39)6/h7-24H,1-6H3.
What are the key properties of 1-[4-bis[4-(2,5-dimethylpyrrol-1-yl)phenyl]phosphorylphenyl]-2,5-dimethylpyrrole?
1-[4-bis[4-(2,5-dimethylpyrrol-1-yl)phenyl]phosphorylphenyl]-2,5-dimethylpyrrole has a molecular weight of 557.68 g/mol, XLogP of 7.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bis[4-(2,5-dimethylpyrrol-1-yl)phenyl]phosphorylphenyl]-2,5-dimethylpyrrole is sourced from PubChem (CID 134973585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).