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

C28H21F3N3OP — CID 101492229

IUPAC1,2-diphenyl-3-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]-5,6-dihydro-4H-cyclopenta[c]phosphole 2-oxide
SMILESO=P1(c2ccccc2)C(c2ccccc2)=C2CCCC2=C1c1cn(-c2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C28H21F3N3OP/c29-28(30,31)20-14-16-21(17-15-20)34-18-25(32-33-34)27-24-13-7-12-23(24)26(19-8-3-1-4-9-19)36(27,35)22-10-5-2-6-11-22/h1-6,8-11,14-18H,7,12-13H2
InChIKeyMVQMDTAYLUTAIM-UHFFFAOYSA-N
MW503.46 g/mol
LogP7.29
Rot. Bonds4

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

1,2-diphenyl-3-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]-5,6-dihydro-4H-cyclopenta[c]phosphole 2-oxide (PubChem CID 101492229) has the molecular formula C28H21F3N3OP and a molecular weight of 503.46 g/mol. Its IUPAC name is 1,2-diphenyl-3-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]-5,6-dihydro-4H-cyclopenta[c]phosphole 2-oxide.

Molecular Properties

Compound Name1,2-diphenyl-3-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]-5,6-dihydro-4H-cyclopenta[c]phosphole 2-oxide
PubChem CID101492229
Molecular FormulaC28H21F3N3OP
Molecular Weight503.46 g/mol
Exact Mass503.14
IUPAC Name1,2-diphenyl-3-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]-5,6-dihydro-4H-cyclopenta[c]phosphole 2-oxide
SMILESO=P1(c2ccccc2)C(c2ccccc2)=C2CCCC2=C1c1cn(-c2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C28H21F3N3OP/c29-28(30,31)20-14-16-21(17-15-20)34-18-25(32-33-34)27-24-13-7-12-23(24)26(19-8-3-1-4-9-19)36(27,35)22-10-5-2-6-11-22/h1-6,8-11,14-18H,7,12-13H2
InChIKeyMVQMDTAYLUTAIM-UHFFFAOYSA-N
XLogP7.29
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.46
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-diphenyl-3-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]-5,6-dihydro-4H-cyclopenta[c]phosphole 2-oxide?
The IUPAC name of 1,2-diphenyl-3-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]-5,6-dihydro-4H-cyclopenta[c]phosphole 2-oxide (CID 101492229) is 1,2-diphenyl-3-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]-5,6-dihydro-4H-cyclopenta[c]phosphole 2-oxide.
What is the SMILES notation for 1,2-diphenyl-3-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]-5,6-dihydro-4H-cyclopenta[c]phosphole 2-oxide?
The canonical SMILES for 1,2-diphenyl-3-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]-5,6-dihydro-4H-cyclopenta[c]phosphole 2-oxide is O=P1(c2ccccc2)C(c2ccccc2)=C2CCCC2=C1c1cn(-c2ccc(C(F)(F)F)cc2)nn1.
What is the InChIKey of 1,2-diphenyl-3-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]-5,6-dihydro-4H-cyclopenta[c]phosphole 2-oxide?
The InChIKey is MVQMDTAYLUTAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N3OP/c29-28(30,31)20-14-16-21(17-15-20)34-18-25(32-33-34)27-24-13-7-12-23(24)26(19-8-3-1-4-9-19)36(27,35)22-10-5-2-6-11-22/h1-6,8-11,14-18H,7,12-13H2.
What are the key properties of 1,2-diphenyl-3-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]-5,6-dihydro-4H-cyclopenta[c]phosphole 2-oxide?
1,2-diphenyl-3-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]-5,6-dihydro-4H-cyclopenta[c]phosphole 2-oxide has a molecular weight of 503.46 g/mol, XLogP of 7.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diphenyl-3-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]-5,6-dihydro-4H-cyclopenta[c]phosphole 2-oxide is sourced from PubChem (CID 101492229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).