9-bis[2,5-bis(trifluoromethyl)phenyl]phosphorylphenanthrene

C30H15F12OP — CID 88865288

IUPAC9-bis[2,5-bis(trifluoromethyl)phenyl]phosphorylphenanthrene
SMILESO=P(c1cc(C(F)(F)F)ccc1C(F)(F)F)(c1cc(C(F)(F)F)ccc1C(F)(F)F)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C30H15F12OP/c31-27(32,33)17-9-11-22(29(37,38)39)25(14-17)44(43,26-15-18(28(34,35)36)10-12-23(26)30(40,41)42)24-13-16-5-1-2-6-19(16)20-7-3-4-8-21(20)24/h1-15H
InChIKeyJCYHFIXYRKDEJI-UHFFFAOYSA-N
MW650.40 g/mol
LogP9.71
Rot. Bonds3

About 9-bis[2,5-bis(trifluoromethyl)phenyl]phosphorylphenanthrene

9-bis[2,5-bis(trifluoromethyl)phenyl]phosphorylphenanthrene (PubChem CID 88865288) has the molecular formula C30H15F12OP and a molecular weight of 650.40 g/mol. Its IUPAC name is 9-bis[2,5-bis(trifluoromethyl)phenyl]phosphorylphenanthrene.

Molecular Properties

Compound Name9-bis[2,5-bis(trifluoromethyl)phenyl]phosphorylphenanthrene
PubChem CID88865288
Molecular FormulaC30H15F12OP
Molecular Weight650.40 g/mol
Exact Mass650.07
IUPAC Name9-bis[2,5-bis(trifluoromethyl)phenyl]phosphorylphenanthrene
SMILESO=P(c1cc(C(F)(F)F)ccc1C(F)(F)F)(c1cc(C(F)(F)F)ccc1C(F)(F)F)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C30H15F12OP/c31-27(32,33)17-9-11-22(29(37,38)39)25(14-17)44(43,26-15-18(28(34,35)36)10-12-23(26)30(40,41)42)24-13-16-5-1-2-6-19(16)20-7-3-4-8-21(20)24/h1-15H
InChIKeyJCYHFIXYRKDEJI-UHFFFAOYSA-N
XLogP9.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.40
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 9-bis[2,5-bis(trifluoromethyl)phenyl]phosphorylphenanthrene?
The IUPAC name of 9-bis[2,5-bis(trifluoromethyl)phenyl]phosphorylphenanthrene (CID 88865288) is 9-bis[2,5-bis(trifluoromethyl)phenyl]phosphorylphenanthrene.
What is the SMILES notation for 9-bis[2,5-bis(trifluoromethyl)phenyl]phosphorylphenanthrene?
The canonical SMILES for 9-bis[2,5-bis(trifluoromethyl)phenyl]phosphorylphenanthrene is O=P(c1cc(C(F)(F)F)ccc1C(F)(F)F)(c1cc(C(F)(F)F)ccc1C(F)(F)F)c1cc2ccccc2c2ccccc12.
What is the InChIKey of 9-bis[2,5-bis(trifluoromethyl)phenyl]phosphorylphenanthrene?
The InChIKey is JCYHFIXYRKDEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H15F12OP/c31-27(32,33)17-9-11-22(29(37,38)39)25(14-17)44(43,26-15-18(28(34,35)36)10-12-23(26)30(40,41)42)24-13-16-5-1-2-6-19(16)20-7-3-4-8-21(20)24/h1-15H.
What are the key properties of 9-bis[2,5-bis(trifluoromethyl)phenyl]phosphorylphenanthrene?
9-bis[2,5-bis(trifluoromethyl)phenyl]phosphorylphenanthrene has a molecular weight of 650.40 g/mol, XLogP of 9.71, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bis[2,5-bis(trifluoromethyl)phenyl]phosphorylphenanthrene is sourced from PubChem (CID 88865288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).