1-[4-(4-tert-butylphenyl)-2-fluorophenyl]-4-(4-decylphenyl)-2,3-difluorobenzene

C38H43F3 — CID 101217410

IUPAC1-[4-(4-tert-butylphenyl)-2-fluorophenyl]-4-(4-decylphenyl)-2,3-difluorobenzene
SMILESCCCCCCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(C(C)(C)C)cc4)cc3F)c(F)c2F)cc1
InChIInChI=1S/C38H43F3/c1-5-6-7-8-9-10-11-12-13-27-14-16-29(17-15-27)32-24-25-34(37(41)36(32)40)33-23-20-30(26-35(33)39)28-18-21-31(22-19-28)38(2,3)4/h14-26H,5-13H2,1-4H3
InChIKeySTQHMBKINPCDEW-UHFFFAOYSA-N
MW556.76 g/mol
LogP12.09
Rot. Bonds12

About 1-[4-(4-tert-butylphenyl)-2-fluorophenyl]-4-(4-decylphenyl)-2,3-difluorobenzene

1-[4-(4-tert-butylphenyl)-2-fluorophenyl]-4-(4-decylphenyl)-2,3-difluorobenzene (PubChem CID 101217410) has the molecular formula C38H43F3 and a molecular weight of 556.76 g/mol. Its IUPAC name is 1-[4-(4-tert-butylphenyl)-2-fluorophenyl]-4-(4-decylphenyl)-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[4-(4-tert-butylphenyl)-2-fluorophenyl]-4-(4-decylphenyl)-2,3-difluorobenzene
PubChem CID101217410
Molecular FormulaC38H43F3
Molecular Weight556.76 g/mol
Exact Mass556.33
IUPAC Name1-[4-(4-tert-butylphenyl)-2-fluorophenyl]-4-(4-decylphenyl)-2,3-difluorobenzene
SMILESCCCCCCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(C(C)(C)C)cc4)cc3F)c(F)c2F)cc1
InChIInChI=1S/C38H43F3/c1-5-6-7-8-9-10-11-12-13-27-14-16-29(17-15-27)32-24-25-34(37(41)36(32)40)33-23-20-30(26-35(33)39)28-18-21-31(22-19-28)38(2,3)4/h14-26H,5-13H2,1-4H3
InChIKeySTQHMBKINPCDEW-UHFFFAOYSA-N
XLogP12.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.76
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-1-(2-fluoro-4-nonylphenyl)-4-(4-nonylphenyl)benzene
CID 10768709
1-(4-butylphenyl)-4-(4-ethylphenyl)-2,3-difluorobenzene;1-(4-butylphenyl)-4-(4-ethylphenyl)-2-fluorobenzene;1-(4-ethylphenyl)-2,3-difluoro-4-(4-propylphenyl)benzene;4-(4-ethylphenyl)-2-fluoro-1-(4-pentylphenyl)benzene;4-(4-ethylphenyl)-2-fluoro-1-(4-propylphenyl)benzene
CID 165099168
2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methylbenzene
CID 121369897
2-fluoro-4-[3-fluoro-4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 59547087
2,3-difluoro-1-[4-(4-methylphenyl)phenyl]-4-(4-pentylphenyl)benzene
CID 20679712
2,3-difluoro-1-(4-pentylphenyl)-4-(4-propylphenyl)benzene
CID 14495749
1-butoxy-2,3-difluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1-butoxy-2,3-difluoro-4-[3-fluoro-4-(4-propylphenyl)phenyl]benzene;1-butoxy-4-[2,3-difluoro-4-(4-propylphenyl)phenyl]-2,3-difluorobenzene;1-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-4-ethoxy-2,3-difluorobenzene;1-[2,3-difluoro-4-(4-propylphenyl)phenyl]-4-ethoxy-2,3-difluorobenzene;1-ethoxy-2,3-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[3-fluoro-4-(4-pentylphenyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[3-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 159733897
2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene
CID 19906944
2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methoxybenzene
CID 121369860
1,4-bis(4-butylphenyl)-2-fluorobenzene;1-(4-butylphenyl)-2-fluoro-4-(4-pentylphenyl)benzene;4-(4-butylphenyl)-2-fluoro-1-(4-pentylphenyl)benzene;1-(4-ethylphenyl)-2-fluoro-4-(4-pentylphenyl)benzene;2-fluoro-1,4-bis(4-pentylphenyl)benzene;2-fluoro-4-(4-pentylphenyl)-1-(4-propylphenyl)benzene
CID 167612803
1-(1,1-difluoroethyl)-4-(4-octylphenyl)benzene
CID 23188558
1-tert-butyl-4-undecylbenzene
CID 162402478

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-tert-butylphenyl)-2-fluorophenyl]-4-(4-decylphenyl)-2,3-difluorobenzene?
The IUPAC name of 1-[4-(4-tert-butylphenyl)-2-fluorophenyl]-4-(4-decylphenyl)-2,3-difluorobenzene (CID 101217410) is 1-[4-(4-tert-butylphenyl)-2-fluorophenyl]-4-(4-decylphenyl)-2,3-difluorobenzene.
What is the SMILES notation for 1-[4-(4-tert-butylphenyl)-2-fluorophenyl]-4-(4-decylphenyl)-2,3-difluorobenzene?
The canonical SMILES for 1-[4-(4-tert-butylphenyl)-2-fluorophenyl]-4-(4-decylphenyl)-2,3-difluorobenzene is CCCCCCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(C(C)(C)C)cc4)cc3F)c(F)c2F)cc1.
What is the InChIKey of 1-[4-(4-tert-butylphenyl)-2-fluorophenyl]-4-(4-decylphenyl)-2,3-difluorobenzene?
The InChIKey is STQHMBKINPCDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43F3/c1-5-6-7-8-9-10-11-12-13-27-14-16-29(17-15-27)32-24-25-34(37(41)36(32)40)33-23-20-30(26-35(33)39)28-18-21-31(22-19-28)38(2,3)4/h14-26H,5-13H2,1-4H3.
What are the key properties of 1-[4-(4-tert-butylphenyl)-2-fluorophenyl]-4-(4-decylphenyl)-2,3-difluorobenzene?
1-[4-(4-tert-butylphenyl)-2-fluorophenyl]-4-(4-decylphenyl)-2,3-difluorobenzene has a molecular weight of 556.76 g/mol, XLogP of 12.09, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-tert-butylphenyl)-2-fluorophenyl]-4-(4-decylphenyl)-2,3-difluorobenzene is sourced from PubChem (CID 101217410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).