2-[4-bis(3,5-difluorophenyl)phosphorylphenyl]-6-[4-[[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]-(3,5-difluorophenyl)phosphoryl]phenyl]-4-(4-phenylphenyl)pyridine

C54H35F8NO2P2 — CID 166645311

IUPAC2-[4-bis(3,5-difluorophenyl)phosphorylphenyl]-6-[4-[[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]-(3,5-difluorophenyl)phosphoryl]phenyl]-4-(4-phenylphenyl)pyridine
SMILESC=C(F)/C=C(/C=C(\C)F)P(=O)(c1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)cc(-c3ccc(P(=O)(c4cc(F)cc(F)c4)c4cc(F)cc(F)c4)cc3)n2)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C54H35F8NO2P2/c1-33(55)20-49(21-34(2)56)66(64,50-27-41(57)24-42(58)28-50)47-16-12-38(13-17-47)53-22-40(37-10-8-36(9-11-37)35-6-4-3-5-7-35)23-54(63-53)39-14-18-48(19-15-39)67(65,51-29-43(59)25-44(60)30-51)52-31-45(61)26-46(62)32-52/h3-32H,1H2,2H3/b34-21+,49-20+
InChIKeyBAKXTWHVRZJULB-IBFDIZTFSA-N
MW943.81 g/mol
LogP13.78
Rot. Bonds12

About 2-[4-bis(3,5-difluorophenyl)phosphorylphenyl]-6-[4-[[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]-(3,5-difluorophenyl)phosphoryl]phenyl]-4-(4-phenylphenyl)pyridine

2-[4-bis(3,5-difluorophenyl)phosphorylphenyl]-6-[4-[[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]-(3,5-difluorophenyl)phosphoryl]phenyl]-4-(4-phenylphenyl)pyridine (PubChem CID 166645311) has the molecular formula C54H35F8NO2P2 and a molecular weight of 943.81 g/mol. Its IUPAC name is 2-[4-bis(3,5-difluorophenyl)phosphorylphenyl]-6-[4-[[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]-(3,5-difluorophenyl)phosphoryl]phenyl]-4-(4-phenylphenyl)pyridine.

Molecular Properties

Compound Name2-[4-bis(3,5-difluorophenyl)phosphorylphenyl]-6-[4-[[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]-(3,5-difluorophenyl)phosphoryl]phenyl]-4-(4-phenylphenyl)pyridine
PubChem CID166645311
Molecular FormulaC54H35F8NO2P2
Molecular Weight943.81 g/mol
Exact Mass943.20
IUPAC Name2-[4-bis(3,5-difluorophenyl)phosphorylphenyl]-6-[4-[[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]-(3,5-difluorophenyl)phosphoryl]phenyl]-4-(4-phenylphenyl)pyridine
SMILESC=C(F)/C=C(/C=C(\C)F)P(=O)(c1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)cc(-c3ccc(P(=O)(c4cc(F)cc(F)c4)c4cc(F)cc(F)c4)cc3)n2)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C54H35F8NO2P2/c1-33(55)20-49(21-34(2)56)66(64,50-27-41(57)24-42(58)28-50)47-16-12-38(13-17-47)53-22-40(37-10-8-36(9-11-37)35-6-4-3-5-7-35)23-54(63-53)39-14-18-48(19-15-39)67(65,51-29-43(59)25-44(60)30-51)52-31-45(61)26-46(62)32-52/h3-32H,1H2,2H3/b34-21+,49-20+
InChIKeyBAKXTWHVRZJULB-IBFDIZTFSA-N
XLogP13.78
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.81
LogP ≤ 513.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-bis(3,5-difluorophenyl)phosphorylphenyl]-6-[4-[[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]-(3,5-difluorophenyl)phosphoryl]phenyl]-4-(4-phenylphenyl)pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-bis(3,5-difluorophenyl)phosphorylphenyl]-6-[4-[[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]-(3,5-difluorophenyl)phosphoryl]phenyl]-4-(4-phenylphenyl)pyridine?
The IUPAC name of 2-[4-bis(3,5-difluorophenyl)phosphorylphenyl]-6-[4-[[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]-(3,5-difluorophenyl)phosphoryl]phenyl]-4-(4-phenylphenyl)pyridine (CID 166645311) is 2-[4-bis(3,5-difluorophenyl)phosphorylphenyl]-6-[4-[[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]-(3,5-difluorophenyl)phosphoryl]phenyl]-4-(4-phenylphenyl)pyridine.
What is the SMILES notation for 2-[4-bis(3,5-difluorophenyl)phosphorylphenyl]-6-[4-[[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]-(3,5-difluorophenyl)phosphoryl]phenyl]-4-(4-phenylphenyl)pyridine?
The canonical SMILES for 2-[4-bis(3,5-difluorophenyl)phosphorylphenyl]-6-[4-[[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]-(3,5-difluorophenyl)phosphoryl]phenyl]-4-(4-phenylphenyl)pyridine is C=C(F)/C=C(/C=C(\C)F)P(=O)(c1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)cc(-c3ccc(P(=O)(c4cc(F)cc(F)c4)c4cc(F)cc(F)c4)cc3)n2)cc1)c1cc(F)cc(F)c1.
What is the InChIKey of 2-[4-bis(3,5-difluorophenyl)phosphorylphenyl]-6-[4-[[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]-(3,5-difluorophenyl)phosphoryl]phenyl]-4-(4-phenylphenyl)pyridine?
The InChIKey is BAKXTWHVRZJULB-IBFDIZTFSA-N. The full InChI is InChI=1S/C54H35F8NO2P2/c1-33(55)20-49(21-34(2)56)66(64,50-27-41(57)24-42(58)28-50)47-16-12-38(13-17-47)53-22-40(37-10-8-36(9-11-37)35-6-4-3-5-7-35)23-54(63-53)39-14-18-48(19-15-39)67(65,51-29-43(59)25-44(60)30-51)52-31-45(61)26-46(62)32-52/h3-32H,1H2,2H3/b34-21+,49-20+.
What are the key properties of 2-[4-bis(3,5-difluorophenyl)phosphorylphenyl]-6-[4-[[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]-(3,5-difluorophenyl)phosphoryl]phenyl]-4-(4-phenylphenyl)pyridine?
2-[4-bis(3,5-difluorophenyl)phosphorylphenyl]-6-[4-[[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]-(3,5-difluorophenyl)phosphoryl]phenyl]-4-(4-phenylphenyl)pyridine has a molecular weight of 943.81 g/mol, XLogP of 13.78, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bis(3,5-difluorophenyl)phosphorylphenyl]-6-[4-[[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]-(3,5-difluorophenyl)phosphoryl]phenyl]-4-(4-phenylphenyl)pyridine is sourced from PubChem (CID 166645311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).