2,3-difluoro-1-[6-fluoro-6-(4-nonylphenyl)cyclohexa-1,3-dien-1-yl]-4-pentylbenzene

C32H41F3 — CID 154008715

IUPAC2,3-difluoro-1-[6-fluoro-6-(4-nonylphenyl)cyclohexa-1,3-dien-1-yl]-4-pentylbenzene
SMILESCCCCCCCCCc1ccc(C2(F)CC=CC=C2c2ccc(CCCCC)c(F)c2F)cc1
InChIInChI=1S/C32H41F3/c1-3-5-7-8-9-10-12-15-25-18-21-27(22-19-25)32(35)24-14-13-17-29(32)28-23-20-26(16-11-6-4-2)30(33)31(28)34/h13-14,17-23H,3-12,15-16,24H2,1-2H3
InChIKeyQHYKFTQHQSQMKY-UHFFFAOYSA-N
MW482.67 g/mol
LogP10.20
Rot. Bonds14

About 2,3-difluoro-1-[6-fluoro-6-(4-nonylphenyl)cyclohexa-1,3-dien-1-yl]-4-pentylbenzene

2,3-difluoro-1-[6-fluoro-6-(4-nonylphenyl)cyclohexa-1,3-dien-1-yl]-4-pentylbenzene (PubChem CID 154008715) has the molecular formula C32H41F3 and a molecular weight of 482.67 g/mol. Its IUPAC name is 2,3-difluoro-1-[6-fluoro-6-(4-nonylphenyl)cyclohexa-1,3-dien-1-yl]-4-pentylbenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[6-fluoro-6-(4-nonylphenyl)cyclohexa-1,3-dien-1-yl]-4-pentylbenzene
PubChem CID154008715
Molecular FormulaC32H41F3
Molecular Weight482.67 g/mol
Exact Mass482.32
IUPAC Name2,3-difluoro-1-[6-fluoro-6-(4-nonylphenyl)cyclohexa-1,3-dien-1-yl]-4-pentylbenzene
SMILESCCCCCCCCCc1ccc(C2(F)CC=CC=C2c2ccc(CCCCC)c(F)c2F)cc1
InChIInChI=1S/C32H41F3/c1-3-5-7-8-9-10-12-15-25-18-21-27(22-19-25)32(35)24-14-13-17-29(32)28-23-20-26(16-11-6-4-2)30(33)31(28)34/h13-14,17-23H,3-12,15-16,24H2,1-2H3
InChIKeyQHYKFTQHQSQMKY-UHFFFAOYSA-N
XLogP10.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 510.20
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-[6-fluoro-6-(4-pentylphenyl)cyclohexa-1,3-dien-1-yl]-4-hexoxybenzene
CID 172822785
1-decoxy-2,3-difluoro-4-[6-fluoro-6-(4-pentylphenyl)cyclohexa-1,3-dien-1-yl]benzene
CID 154008712
2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 22960039
2,3-difluoro-1,4-bis(4-pentylphenyl)benzene;2,3-difluoro-1-methyl-4-[4-(4-pentylphenyl)phenyl]benzene;2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 91519277
1-ethyl-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 118911713
2,3-difluoro-1-[2-(4-heptylcyclohexyl)ethyl]-4-(4-heptylphenyl)benzene
CID 67895821
1,8-difluoro-2-heptyl-7-hexyl-9,10-dihydrophenanthrene
CID 174389855
CID 20739222
CID 20739222
4,4-bis(4-octylphenyl)indene
CID 141358327
2,3-difluoro-1-(4-octoxyphenyl)-4-pentylbenzene
CID 20665389
2,3-difluoro-1-[2-fluoro-4-[2-(4-methylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-4-[2-(4-hexylphenyl)ethyl]benzene
CID 154547460
1,8,9,9,10,10-hexafluoro-2-[2-(2-fluoro-4-pentylphenyl)ethyl]-7-propylphenanthrene
CID 88552688

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[6-fluoro-6-(4-nonylphenyl)cyclohexa-1,3-dien-1-yl]-4-pentylbenzene?
The IUPAC name of 2,3-difluoro-1-[6-fluoro-6-(4-nonylphenyl)cyclohexa-1,3-dien-1-yl]-4-pentylbenzene (CID 154008715) is 2,3-difluoro-1-[6-fluoro-6-(4-nonylphenyl)cyclohexa-1,3-dien-1-yl]-4-pentylbenzene.
What is the SMILES notation for 2,3-difluoro-1-[6-fluoro-6-(4-nonylphenyl)cyclohexa-1,3-dien-1-yl]-4-pentylbenzene?
The canonical SMILES for 2,3-difluoro-1-[6-fluoro-6-(4-nonylphenyl)cyclohexa-1,3-dien-1-yl]-4-pentylbenzene is CCCCCCCCCc1ccc(C2(F)CC=CC=C2c2ccc(CCCCC)c(F)c2F)cc1.
What is the InChIKey of 2,3-difluoro-1-[6-fluoro-6-(4-nonylphenyl)cyclohexa-1,3-dien-1-yl]-4-pentylbenzene?
The InChIKey is QHYKFTQHQSQMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F3/c1-3-5-7-8-9-10-12-15-25-18-21-27(22-19-25)32(35)24-14-13-17-29(32)28-23-20-26(16-11-6-4-2)30(33)31(28)34/h13-14,17-23H,3-12,15-16,24H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[6-fluoro-6-(4-nonylphenyl)cyclohexa-1,3-dien-1-yl]-4-pentylbenzene?
2,3-difluoro-1-[6-fluoro-6-(4-nonylphenyl)cyclohexa-1,3-dien-1-yl]-4-pentylbenzene has a molecular weight of 482.67 g/mol, XLogP of 10.20, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[6-fluoro-6-(4-nonylphenyl)cyclohexa-1,3-dien-1-yl]-4-pentylbenzene is sourced from PubChem (CID 154008715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).