2-benzyl-1-bromo-4-(trifluoromethyl)benzene;(2-benzyl-4-methylphenyl)-bis[2-benzyl-4-(trifluoromethyl)phenyl]phosphane

C56H43BrF9P — CID 158857696

IUPAC2-benzyl-1-bromo-4-(trifluoromethyl)benzene;(2-benzyl-4-methylphenyl)-bis[2-benzyl-4-(trifluoromethyl)phenyl]phosphane
SMILESCc1ccc(P(c2ccc(C(F)(F)F)cc2Cc2ccccc2)c2ccc(C(F)(F)F)cc2Cc2ccccc2)c(Cc2ccccc2)c1.FC(F)(F)c1ccc(Br)c(Cc2ccccc2)c1
InChIInChI=1S/C42H33F6P.C14H10BrF3/c1-29-17-20-38(33(23-29)24-30-11-5-2-6-12-30)49(39-21-18-36(41(43,44)45)27-34(39)25-31-13-7-3-8-14-31)40-22-19-37(42(46,47)48)28-35(40)26-32-15-9-4-10-16-32;15-13-7-6-12(14(16,17)18)9-11(13)8-10-4-2-1-3-5-10/h2-23,27-28H,24-26H2,1H3;1-7,9H,8H2
InChIKeyJAGNDRBUBQLBBY-UHFFFAOYSA-N
MW997.82 g/mol
LogP15.62
Rot. Bonds11

About 2-benzyl-1-bromo-4-(trifluoromethyl)benzene;(2-benzyl-4-methylphenyl)-bis[2-benzyl-4-(trifluoromethyl)phenyl]phosphane

2-benzyl-1-bromo-4-(trifluoromethyl)benzene;(2-benzyl-4-methylphenyl)-bis[2-benzyl-4-(trifluoromethyl)phenyl]phosphane (PubChem CID 158857696) has the molecular formula C56H43BrF9P and a molecular weight of 997.82 g/mol. Its IUPAC name is 2-benzyl-1-bromo-4-(trifluoromethyl)benzene;(2-benzyl-4-methylphenyl)-bis[2-benzyl-4-(trifluoromethyl)phenyl]phosphane.

Molecular Properties

Compound Name2-benzyl-1-bromo-4-(trifluoromethyl)benzene;(2-benzyl-4-methylphenyl)-bis[2-benzyl-4-(trifluoromethyl)phenyl]phosphane
PubChem CID158857696
Molecular FormulaC56H43BrF9P
Molecular Weight997.82 g/mol
Exact Mass996.21
IUPAC Name2-benzyl-1-bromo-4-(trifluoromethyl)benzene;(2-benzyl-4-methylphenyl)-bis[2-benzyl-4-(trifluoromethyl)phenyl]phosphane
SMILESCc1ccc(P(c2ccc(C(F)(F)F)cc2Cc2ccccc2)c2ccc(C(F)(F)F)cc2Cc2ccccc2)c(Cc2ccccc2)c1.FC(F)(F)c1ccc(Br)c(Cc2ccccc2)c1
InChIInChI=1S/C42H33F6P.C14H10BrF3/c1-29-17-20-38(33(23-29)24-30-11-5-2-6-12-30)49(39-21-18-36(41(43,44)45)27-34(39)25-31-13-7-3-8-14-31)40-22-19-37(42(46,47)48)28-35(40)26-32-15-9-4-10-16-32;15-13-7-6-12(14(16,17)18)9-11(13)8-10-4-2-1-3-5-10/h2-23,27-28H,24-26H2,1H3;1-7,9H,8H2
InChIKeyJAGNDRBUBQLBBY-UHFFFAOYSA-N
XLogP15.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.82
LogP ≤ 515.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-bromo-4-(trifluoromethyl)benzene;(2-benzyl-4-methylphenyl)-bis[2-benzyl-4-(trifluoromethyl)phenyl]phosphane?
The IUPAC name of 2-benzyl-1-bromo-4-(trifluoromethyl)benzene;(2-benzyl-4-methylphenyl)-bis[2-benzyl-4-(trifluoromethyl)phenyl]phosphane (CID 158857696) is 2-benzyl-1-bromo-4-(trifluoromethyl)benzene;(2-benzyl-4-methylphenyl)-bis[2-benzyl-4-(trifluoromethyl)phenyl]phosphane.
What is the SMILES notation for 2-benzyl-1-bromo-4-(trifluoromethyl)benzene;(2-benzyl-4-methylphenyl)-bis[2-benzyl-4-(trifluoromethyl)phenyl]phosphane?
The canonical SMILES for 2-benzyl-1-bromo-4-(trifluoromethyl)benzene;(2-benzyl-4-methylphenyl)-bis[2-benzyl-4-(trifluoromethyl)phenyl]phosphane is Cc1ccc(P(c2ccc(C(F)(F)F)cc2Cc2ccccc2)c2ccc(C(F)(F)F)cc2Cc2ccccc2)c(Cc2ccccc2)c1.FC(F)(F)c1ccc(Br)c(Cc2ccccc2)c1.
What is the InChIKey of 2-benzyl-1-bromo-4-(trifluoromethyl)benzene;(2-benzyl-4-methylphenyl)-bis[2-benzyl-4-(trifluoromethyl)phenyl]phosphane?
The InChIKey is JAGNDRBUBQLBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33F6P.C14H10BrF3/c1-29-17-20-38(33(23-29)24-30-11-5-2-6-12-30)49(39-21-18-36(41(43,44)45)27-34(39)25-31-13-7-3-8-14-31)40-22-19-37(42(46,47)48)28-35(40)26-32-15-9-4-10-16-32;15-13-7-6-12(14(16,17)18)9-11(13)8-10-4-2-1-3-5-10/h2-23,27-28H,24-26H2,1H3;1-7,9H,8H2.
What are the key properties of 2-benzyl-1-bromo-4-(trifluoromethyl)benzene;(2-benzyl-4-methylphenyl)-bis[2-benzyl-4-(trifluoromethyl)phenyl]phosphane?
2-benzyl-1-bromo-4-(trifluoromethyl)benzene;(2-benzyl-4-methylphenyl)-bis[2-benzyl-4-(trifluoromethyl)phenyl]phosphane has a molecular weight of 997.82 g/mol, XLogP of 15.62, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-bromo-4-(trifluoromethyl)benzene;(2-benzyl-4-methylphenyl)-bis[2-benzyl-4-(trifluoromethyl)phenyl]phosphane is sourced from PubChem (CID 158857696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).