2-phenyl-1,3-bis(1-phenyltriazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]phosphole 2-oxide

C29H23N6OP — CID 101475128

IUPAC2-phenyl-1,3-bis(1-phenyltriazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]phosphole 2-oxide
SMILESO=P1(c2ccccc2)C(c2cn(-c3ccccc3)nn2)=C2CCCC2=C1c1cn(-c2ccccc2)nn1
InChIInChI=1S/C29H23N6OP/c36-37(23-15-8-3-9-16-23)28(26-19-34(32-30-26)21-11-4-1-5-12-21)24-17-10-18-25(24)29(37)27-20-35(33-31-27)22-13-6-2-7-14-22/h1-9,11-16,19-20H,10,17-18H2
InChIKeyAHADDSQCSIDCRI-UHFFFAOYSA-N
MW502.52 g/mol
LogP5.86
Rot. Bonds5

About 2-phenyl-1,3-bis(1-phenyltriazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]phosphole 2-oxide

2-phenyl-1,3-bis(1-phenyltriazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]phosphole 2-oxide (PubChem CID 101475128) has the molecular formula C29H23N6OP and a molecular weight of 502.52 g/mol. Its IUPAC name is 2-phenyl-1,3-bis(1-phenyltriazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]phosphole 2-oxide.

Molecular Properties

Compound Name2-phenyl-1,3-bis(1-phenyltriazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]phosphole 2-oxide
PubChem CID101475128
Molecular FormulaC29H23N6OP
Molecular Weight502.52 g/mol
Exact Mass502.17
IUPAC Name2-phenyl-1,3-bis(1-phenyltriazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]phosphole 2-oxide
SMILESO=P1(c2ccccc2)C(c2cn(-c3ccccc3)nn2)=C2CCCC2=C1c1cn(-c2ccccc2)nn1
InChIInChI=1S/C29H23N6OP/c36-37(23-15-8-3-9-16-23)28(26-19-34(32-30-26)21-11-4-1-5-12-21)24-17-10-18-25(24)29(37)27-20-35(33-31-27)22-13-6-2-7-14-22/h1-9,11-16,19-20H,10,17-18H2
InChIKeyAHADDSQCSIDCRI-UHFFFAOYSA-N
XLogP5.86
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.52
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1,3-bis(1-phenyltriazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]phosphole 2-oxide?
The IUPAC name of 2-phenyl-1,3-bis(1-phenyltriazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]phosphole 2-oxide (CID 101475128) is 2-phenyl-1,3-bis(1-phenyltriazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]phosphole 2-oxide.
What is the SMILES notation for 2-phenyl-1,3-bis(1-phenyltriazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]phosphole 2-oxide?
The canonical SMILES for 2-phenyl-1,3-bis(1-phenyltriazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]phosphole 2-oxide is O=P1(c2ccccc2)C(c2cn(-c3ccccc3)nn2)=C2CCCC2=C1c1cn(-c2ccccc2)nn1.
What is the InChIKey of 2-phenyl-1,3-bis(1-phenyltriazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]phosphole 2-oxide?
The InChIKey is AHADDSQCSIDCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N6OP/c36-37(23-15-8-3-9-16-23)28(26-19-34(32-30-26)21-11-4-1-5-12-21)24-17-10-18-25(24)29(37)27-20-35(33-31-27)22-13-6-2-7-14-22/h1-9,11-16,19-20H,10,17-18H2.
What are the key properties of 2-phenyl-1,3-bis(1-phenyltriazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]phosphole 2-oxide?
2-phenyl-1,3-bis(1-phenyltriazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]phosphole 2-oxide has a molecular weight of 502.52 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1,3-bis(1-phenyltriazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]phosphole 2-oxide is sourced from PubChem (CID 101475128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).