1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-hexylbenzene

C43H54F4 — CID 67739959

IUPAC1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-hexylbenzene
SMILESCCCCCCCC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(CCCCCC)c(F)c5F)cc4)c(F)c3F)CC2)CC1
InChIInChI=1S/C43H54F4/c1-3-5-7-9-10-12-30-14-16-31(17-15-30)32-18-20-33(21-19-32)38-28-29-39(43(47)42(38)46)35-24-22-34(23-25-35)37-27-26-36(40(44)41(37)45)13-11-8-6-4-2/h20,22-32H,3-19,21H2,1-2H3
InChIKeyJCTOEAABRAMDRM-UHFFFAOYSA-N
MW646.90 g/mol
LogP14.05
Rot. Bonds15

About 1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-hexylbenzene

1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-hexylbenzene (PubChem CID 67739959) has the molecular formula C43H54F4 and a molecular weight of 646.90 g/mol. Its IUPAC name is 1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-hexylbenzene.

Molecular Properties

Compound Name1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-hexylbenzene
PubChem CID67739959
Molecular FormulaC43H54F4
Molecular Weight646.90 g/mol
Exact Mass646.42
IUPAC Name1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-hexylbenzene
SMILESCCCCCCCC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(CCCCCC)c(F)c5F)cc4)c(F)c3F)CC2)CC1
InChIInChI=1S/C43H54F4/c1-3-5-7-9-10-12-30-14-16-31(17-15-30)32-18-20-33(21-19-32)38-28-29-39(43(47)42(38)46)35-24-22-34(23-25-35)37-27-26-36(40(44)41(37)45)13-11-8-6-4-2/h20,22-32H,3-19,21H2,1-2H3
InChIKeyJCTOEAABRAMDRM-UHFFFAOYSA-N
XLogP14.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.90
LogP ≤ 514.05
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

1-decyl-4-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluorobenzene
CID 67740005
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-hexylbenzene
CID 67738933
1-decyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
CID 67738918
1-butyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
CID 67738932
1-[4-[2,3-difluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-2,3-difluoro-4-octylbenzene
CID 67731907
1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-pentylcyclohexen-1-yl)benzene
CID 67731873
1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740072
1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740069
1-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740084
1-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740061
2,3-difluoro-1-[4-(4-hept-3-enylcyclohexyl)cyclohexen-1-yl]-4-pentylbenzene
CID 76631726
2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonylbenzene
CID 67739266

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-hexylbenzene?
The IUPAC name of 1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-hexylbenzene (CID 67739959) is 1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-hexylbenzene.
What is the SMILES notation for 1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-hexylbenzene?
The canonical SMILES for 1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-hexylbenzene is CCCCCCCC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(CCCCCC)c(F)c5F)cc4)c(F)c3F)CC2)CC1.
What is the InChIKey of 1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-hexylbenzene?
The InChIKey is JCTOEAABRAMDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54F4/c1-3-5-7-9-10-12-30-14-16-31(17-15-30)32-18-20-33(21-19-32)38-28-29-39(43(47)42(38)46)35-24-22-34(23-25-35)37-27-26-36(40(44)41(37)45)13-11-8-6-4-2/h20,22-32H,3-19,21H2,1-2H3.
What are the key properties of 1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-hexylbenzene?
1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-hexylbenzene has a molecular weight of 646.90 g/mol, XLogP of 14.05, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-hexylbenzene is sourced from PubChem (CID 67739959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).