2,9-bis[bis(4-fluorophenyl)phosphoryl]-1,10-phenanthroline

C36H22F4N2O2P2 — CID 88865171

IUPAC2,9-bis[bis(4-fluorophenyl)phosphoryl]-1,10-phenanthroline
SMILESO=P(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc2ccc3ccc(P(=O)(c4ccc(F)cc4)c4ccc(F)cc4)nc3c2n1
InChIInChI=1S/C36H22F4N2O2P2/c37-25-5-13-29(14-6-25)45(43,30-15-7-26(38)8-16-30)33-21-3-23-1-2-24-4-22-34(42-36(24)35(23)41-33)46(44,31-17-9-27(39)10-18-31)32-19-11-28(40)12-20-32/h1-22H
InChIKeyUEFDUWZIWHITIA-UHFFFAOYSA-N
MW652.52 g/mol
LogP6.62
Rot. Bonds6

About 2,9-bis[bis(4-fluorophenyl)phosphoryl]-1,10-phenanthroline

2,9-bis[bis(4-fluorophenyl)phosphoryl]-1,10-phenanthroline (PubChem CID 88865171) has the molecular formula C36H22F4N2O2P2 and a molecular weight of 652.52 g/mol. Its IUPAC name is 2,9-bis[bis(4-fluorophenyl)phosphoryl]-1,10-phenanthroline.

Molecular Properties

Compound Name2,9-bis[bis(4-fluorophenyl)phosphoryl]-1,10-phenanthroline
PubChem CID88865171
Molecular FormulaC36H22F4N2O2P2
Molecular Weight652.52 g/mol
Exact Mass652.11
IUPAC Name2,9-bis[bis(4-fluorophenyl)phosphoryl]-1,10-phenanthroline
SMILESO=P(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc2ccc3ccc(P(=O)(c4ccc(F)cc4)c4ccc(F)cc4)nc3c2n1
InChIInChI=1S/C36H22F4N2O2P2/c37-25-5-13-29(14-6-25)45(43,30-15-7-26(38)8-16-30)33-21-3-23-1-2-24-4-22-34(42-36(24)35(23)41-33)46(44,31-17-9-27(39)10-18-31)32-19-11-28(40)12-20-32/h1-22H
InChIKeyUEFDUWZIWHITIA-UHFFFAOYSA-N
XLogP6.62
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.52
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,9-bis[bis(4-fluorophenyl)phosphoryl]-1,10-phenanthroline?
The IUPAC name of 2,9-bis[bis(4-fluorophenyl)phosphoryl]-1,10-phenanthroline (CID 88865171) is 2,9-bis[bis(4-fluorophenyl)phosphoryl]-1,10-phenanthroline.
What is the SMILES notation for 2,9-bis[bis(4-fluorophenyl)phosphoryl]-1,10-phenanthroline?
The canonical SMILES for 2,9-bis[bis(4-fluorophenyl)phosphoryl]-1,10-phenanthroline is O=P(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc2ccc3ccc(P(=O)(c4ccc(F)cc4)c4ccc(F)cc4)nc3c2n1.
What is the InChIKey of 2,9-bis[bis(4-fluorophenyl)phosphoryl]-1,10-phenanthroline?
The InChIKey is UEFDUWZIWHITIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22F4N2O2P2/c37-25-5-13-29(14-6-25)45(43,30-15-7-26(38)8-16-30)33-21-3-23-1-2-24-4-22-34(42-36(24)35(23)41-33)46(44,31-17-9-27(39)10-18-31)32-19-11-28(40)12-20-32/h1-22H.
What are the key properties of 2,9-bis[bis(4-fluorophenyl)phosphoryl]-1,10-phenanthroline?
2,9-bis[bis(4-fluorophenyl)phosphoryl]-1,10-phenanthroline has a molecular weight of 652.52 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis[bis(4-fluorophenyl)phosphoryl]-1,10-phenanthroline is sourced from PubChem (CID 88865171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).