2-[4-(2,6-difluorophenyl)-1,1,4,4-tetraphenylbutyl]-1,3-difluorobenzene

C40H30F4 — CID 90692619

IUPAC2-[4-(2,6-difluorophenyl)-1,1,4,4-tetraphenylbutyl]-1,3-difluorobenzene
SMILESFc1cccc(F)c1C(CCC(c1ccccc1)(c1ccccc1)c1c(F)cccc1F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H30F4/c41-33-23-13-24-34(42)37(33)39(29-15-5-1-6-16-29,30-17-7-2-8-18-30)27-28-40(31-19-9-3-10-20-31,32-21-11-4-12-22-32)38-35(43)25-14-26-36(38)44/h1-26H,27-28H2
InChIKeyRKOZXQLCJZQOHO-UHFFFAOYSA-N
MW586.67 g/mol
LogP10.39
Rot. Bonds9

About 2-[4-(2,6-difluorophenyl)-1,1,4,4-tetraphenylbutyl]-1,3-difluorobenzene

2-[4-(2,6-difluorophenyl)-1,1,4,4-tetraphenylbutyl]-1,3-difluorobenzene (PubChem CID 90692619) has the molecular formula C40H30F4 and a molecular weight of 586.67 g/mol. Its IUPAC name is 2-[4-(2,6-difluorophenyl)-1,1,4,4-tetraphenylbutyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-[4-(2,6-difluorophenyl)-1,1,4,4-tetraphenylbutyl]-1,3-difluorobenzene
PubChem CID90692619
Molecular FormulaC40H30F4
Molecular Weight586.67 g/mol
Exact Mass586.23
IUPAC Name2-[4-(2,6-difluorophenyl)-1,1,4,4-tetraphenylbutyl]-1,3-difluorobenzene
SMILESFc1cccc(F)c1C(CCC(c1ccccc1)(c1ccccc1)c1c(F)cccc1F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H30F4/c41-33-23-13-24-34(42)37(33)39(29-15-5-1-6-16-29,30-17-7-2-8-18-30)27-28-40(31-19-9-3-10-20-31,32-21-11-4-12-22-32)38-35(43)25-14-26-36(38)44/h1-26H,27-28H2
InChIKeyRKOZXQLCJZQOHO-UHFFFAOYSA-N
XLogP10.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.67
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2,6-difluorophenyl)-diphenylmethanol
CID 71567877
3,3,3-triphenylpropan-1-amine
CID 10125450
4-(2,6-difluorophenyl)heptan-4-ol
CID 114865715
2,2,2-triphenylethylphosphanium chloride
CID 21496958
1-(2,6-difluorophenyl)-2-phenylpropan-2-ol
CID 114930959
1,3-difluoro-2-(trichloromethyl)benzene
CID 607009
2,2,2-triphenylethylsulfanium bromide
CID 172851267
CID 123237849
CID 123237849
3,3,3-triphenylpropylphosphane;hydrobromide
CID 118389375
2-[dichloro(phenyl)methyl]-1-fluoro-3-prop-2-enoxybenzene
CID 166706698
2-[4-[bis[4-(2,6-difluorophenyl)phenyl]-phenylmethyl]phenyl]-1,3-difluorobenzene
CID 176748685
1-(2-fluorophenyl)-1,2-diphenylethanol
CID 66572227

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-difluorophenyl)-1,1,4,4-tetraphenylbutyl]-1,3-difluorobenzene?
The IUPAC name of 2-[4-(2,6-difluorophenyl)-1,1,4,4-tetraphenylbutyl]-1,3-difluorobenzene (CID 90692619) is 2-[4-(2,6-difluorophenyl)-1,1,4,4-tetraphenylbutyl]-1,3-difluorobenzene.
What is the SMILES notation for 2-[4-(2,6-difluorophenyl)-1,1,4,4-tetraphenylbutyl]-1,3-difluorobenzene?
The canonical SMILES for 2-[4-(2,6-difluorophenyl)-1,1,4,4-tetraphenylbutyl]-1,3-difluorobenzene is Fc1cccc(F)c1C(CCC(c1ccccc1)(c1ccccc1)c1c(F)cccc1F)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[4-(2,6-difluorophenyl)-1,1,4,4-tetraphenylbutyl]-1,3-difluorobenzene?
The InChIKey is RKOZXQLCJZQOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30F4/c41-33-23-13-24-34(42)37(33)39(29-15-5-1-6-16-29,30-17-7-2-8-18-30)27-28-40(31-19-9-3-10-20-31,32-21-11-4-12-22-32)38-35(43)25-14-26-36(38)44/h1-26H,27-28H2.
What are the key properties of 2-[4-(2,6-difluorophenyl)-1,1,4,4-tetraphenylbutyl]-1,3-difluorobenzene?
2-[4-(2,6-difluorophenyl)-1,1,4,4-tetraphenylbutyl]-1,3-difluorobenzene has a molecular weight of 586.67 g/mol, XLogP of 10.39, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-difluorophenyl)-1,1,4,4-tetraphenylbutyl]-1,3-difluorobenzene is sourced from PubChem (CID 90692619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).