4-bromo-1-[4-bromo-2-[(4-fluorophenyl)methyl]phenyl]sulfanyl-2-[(4-fluorophenyl)methyl]benzene

C26H18Br2F2S — CID 141479328

IUPAC4-bromo-1-[4-bromo-2-[(4-fluorophenyl)methyl]phenyl]sulfanyl-2-[(4-fluorophenyl)methyl]benzene
SMILESFc1ccc(Cc2cc(Br)ccc2Sc2ccc(Br)cc2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C26H18Br2F2S/c27-21-5-11-25(19(15-21)13-17-1-7-23(29)8-2-17)31-26-12-6-22(28)16-20(26)14-18-3-9-24(30)10-4-18/h1-12,15-16H,13-14H2
InChIKeyJKAMUOMSMMBRRR-UHFFFAOYSA-N
MW560.30 g/mol
LogP8.82
Rot. Bonds6

About 4-bromo-1-[4-bromo-2-[(4-fluorophenyl)methyl]phenyl]sulfanyl-2-[(4-fluorophenyl)methyl]benzene

4-bromo-1-[4-bromo-2-[(4-fluorophenyl)methyl]phenyl]sulfanyl-2-[(4-fluorophenyl)methyl]benzene (PubChem CID 141479328) has the molecular formula C26H18Br2F2S and a molecular weight of 560.30 g/mol. Its IUPAC name is 4-bromo-1-[4-bromo-2-[(4-fluorophenyl)methyl]phenyl]sulfanyl-2-[(4-fluorophenyl)methyl]benzene.

Molecular Properties

Compound Name4-bromo-1-[4-bromo-2-[(4-fluorophenyl)methyl]phenyl]sulfanyl-2-[(4-fluorophenyl)methyl]benzene
PubChem CID141479328
Molecular FormulaC26H18Br2F2S
Molecular Weight560.30 g/mol
Exact Mass557.95
IUPAC Name4-bromo-1-[4-bromo-2-[(4-fluorophenyl)methyl]phenyl]sulfanyl-2-[(4-fluorophenyl)methyl]benzene
SMILESFc1ccc(Cc2cc(Br)ccc2Sc2ccc(Br)cc2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C26H18Br2F2S/c27-21-5-11-25(19(15-21)13-17-1-7-23(29)8-2-17)31-26-12-6-22(28)16-20(26)14-18-3-9-24(30)10-4-18/h1-12,15-16H,13-14H2
InChIKeyJKAMUOMSMMBRRR-UHFFFAOYSA-N
XLogP8.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.30
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[4-bromo-2-[(4-fluorophenyl)methyl]phenyl]sulfanyl-2-[(4-fluorophenyl)methyl]benzene?
The IUPAC name of 4-bromo-1-[4-bromo-2-[(4-fluorophenyl)methyl]phenyl]sulfanyl-2-[(4-fluorophenyl)methyl]benzene (CID 141479328) is 4-bromo-1-[4-bromo-2-[(4-fluorophenyl)methyl]phenyl]sulfanyl-2-[(4-fluorophenyl)methyl]benzene.
What is the SMILES notation for 4-bromo-1-[4-bromo-2-[(4-fluorophenyl)methyl]phenyl]sulfanyl-2-[(4-fluorophenyl)methyl]benzene?
The canonical SMILES for 4-bromo-1-[4-bromo-2-[(4-fluorophenyl)methyl]phenyl]sulfanyl-2-[(4-fluorophenyl)methyl]benzene is Fc1ccc(Cc2cc(Br)ccc2Sc2ccc(Br)cc2Cc2ccc(F)cc2)cc1.
What is the InChIKey of 4-bromo-1-[4-bromo-2-[(4-fluorophenyl)methyl]phenyl]sulfanyl-2-[(4-fluorophenyl)methyl]benzene?
The InChIKey is JKAMUOMSMMBRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Br2F2S/c27-21-5-11-25(19(15-21)13-17-1-7-23(29)8-2-17)31-26-12-6-22(28)16-20(26)14-18-3-9-24(30)10-4-18/h1-12,15-16H,13-14H2.
What are the key properties of 4-bromo-1-[4-bromo-2-[(4-fluorophenyl)methyl]phenyl]sulfanyl-2-[(4-fluorophenyl)methyl]benzene?
4-bromo-1-[4-bromo-2-[(4-fluorophenyl)methyl]phenyl]sulfanyl-2-[(4-fluorophenyl)methyl]benzene has a molecular weight of 560.30 g/mol, XLogP of 8.82, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[4-bromo-2-[(4-fluorophenyl)methyl]phenyl]sulfanyl-2-[(4-fluorophenyl)methyl]benzene is sourced from PubChem (CID 141479328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).