2-bis(4-methylphenyl)phosphoryl-7-bis[4-(trifluoromethyl)phenyl]phosphorylphenanthrene

C42H30F6O2P2 — CID 88865175

IUPAC2-bis(4-methylphenyl)phosphoryl-7-bis[4-(trifluoromethyl)phenyl]phosphorylphenanthrene
SMILESCc1ccc(P(=O)(c2ccc(C)cc2)c2ccc3c(ccc4cc(P(=O)(c5ccc(C(F)(F)F)cc5)c5ccc(C(F)(F)F)cc5)ccc43)c2)cc1
InChIInChI=1S/C42H30F6O2P2/c1-27-3-13-33(14-4-27)51(49,34-15-5-28(2)6-16-34)37-21-23-39-29(25-37)7-8-30-26-38(22-24-40(30)39)52(50,35-17-9-31(10-18-35)41(43,44)45)36-19-11-32(12-20-36)42(46,47)48/h3-26H,1-2H3
InChIKeyWNPTUCTUEPXDKH-UHFFFAOYSA-N
MW742.64 g/mol
LogP9.93
Rot. Bonds6

About 2-bis(4-methylphenyl)phosphoryl-7-bis[4-(trifluoromethyl)phenyl]phosphorylphenanthrene

2-bis(4-methylphenyl)phosphoryl-7-bis[4-(trifluoromethyl)phenyl]phosphorylphenanthrene (PubChem CID 88865175) has the molecular formula C42H30F6O2P2 and a molecular weight of 742.64 g/mol. Its IUPAC name is 2-bis(4-methylphenyl)phosphoryl-7-bis[4-(trifluoromethyl)phenyl]phosphorylphenanthrene.

Molecular Properties

Compound Name2-bis(4-methylphenyl)phosphoryl-7-bis[4-(trifluoromethyl)phenyl]phosphorylphenanthrene
PubChem CID88865175
Molecular FormulaC42H30F6O2P2
Molecular Weight742.64 g/mol
Exact Mass742.16
IUPAC Name2-bis(4-methylphenyl)phosphoryl-7-bis[4-(trifluoromethyl)phenyl]phosphorylphenanthrene
SMILESCc1ccc(P(=O)(c2ccc(C)cc2)c2ccc3c(ccc4cc(P(=O)(c5ccc(C(F)(F)F)cc5)c5ccc(C(F)(F)F)cc5)ccc43)c2)cc1
InChIInChI=1S/C42H30F6O2P2/c1-27-3-13-33(14-4-27)51(49,34-15-5-28(2)6-16-34)37-21-23-39-29(25-37)7-8-30-26-38(22-24-40(30)39)52(50,35-17-9-31(10-18-35)41(43,44)45)36-19-11-32(12-20-36)42(46,47)48/h3-26H,1-2H3
InChIKeyWNPTUCTUEPXDKH-UHFFFAOYSA-N
XLogP9.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.64
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-bis(4-methylphenyl)phosphoryl-7-bis[4-(trifluoromethyl)phenyl]phosphorylphenanthrene?
The IUPAC name of 2-bis(4-methylphenyl)phosphoryl-7-bis[4-(trifluoromethyl)phenyl]phosphorylphenanthrene (CID 88865175) is 2-bis(4-methylphenyl)phosphoryl-7-bis[4-(trifluoromethyl)phenyl]phosphorylphenanthrene.
What is the SMILES notation for 2-bis(4-methylphenyl)phosphoryl-7-bis[4-(trifluoromethyl)phenyl]phosphorylphenanthrene?
The canonical SMILES for 2-bis(4-methylphenyl)phosphoryl-7-bis[4-(trifluoromethyl)phenyl]phosphorylphenanthrene is Cc1ccc(P(=O)(c2ccc(C)cc2)c2ccc3c(ccc4cc(P(=O)(c5ccc(C(F)(F)F)cc5)c5ccc(C(F)(F)F)cc5)ccc43)c2)cc1.
What is the InChIKey of 2-bis(4-methylphenyl)phosphoryl-7-bis[4-(trifluoromethyl)phenyl]phosphorylphenanthrene?
The InChIKey is WNPTUCTUEPXDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30F6O2P2/c1-27-3-13-33(14-4-27)51(49,34-15-5-28(2)6-16-34)37-21-23-39-29(25-37)7-8-30-26-38(22-24-40(30)39)52(50,35-17-9-31(10-18-35)41(43,44)45)36-19-11-32(12-20-36)42(46,47)48/h3-26H,1-2H3.
What are the key properties of 2-bis(4-methylphenyl)phosphoryl-7-bis[4-(trifluoromethyl)phenyl]phosphorylphenanthrene?
2-bis(4-methylphenyl)phosphoryl-7-bis[4-(trifluoromethyl)phenyl]phosphorylphenanthrene has a molecular weight of 742.64 g/mol, XLogP of 9.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bis(4-methylphenyl)phosphoryl-7-bis[4-(trifluoromethyl)phenyl]phosphorylphenanthrene is sourced from PubChem (CID 88865175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).