1-butyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene

C41H51F3 — CID 67738932

IUPAC1-butyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
SMILESCCCCCCCC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(CCCC)c(F)c5F)cc4)c(F)c3)CC2)CC1
InChIInChI=1S/C41H51F3/c1-3-5-7-8-9-10-29-12-14-30(15-13-29)31-16-18-32(19-17-31)36-25-26-37(39(42)28-36)33-20-22-34(23-21-33)38-27-24-35(11-6-4-2)40(43)41(38)44/h18,20-31H,3-17,19H2,1-2H3
InChIKeyBKPMNEUZXAARLM-UHFFFAOYSA-N
MW600.85 g/mol
LogP13.13
Rot. Bonds13

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

1-butyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene (PubChem CID 67738932) has the molecular formula C41H51F3 and a molecular weight of 600.85 g/mol. Its IUPAC name is 1-butyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene.

Molecular Properties

Compound Name1-butyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
PubChem CID67738932
Molecular FormulaC41H51F3
Molecular Weight600.85 g/mol
Exact Mass600.39
IUPAC Name1-butyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
SMILESCCCCCCCC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(CCCC)c(F)c5F)cc4)c(F)c3)CC2)CC1
InChIInChI=1S/C41H51F3/c1-3-5-7-8-9-10-29-12-14-30(15-13-29)31-16-18-32(19-17-31)36-25-26-37(39(42)28-36)33-20-22-34(23-21-33)38-27-24-35(11-6-4-2)40(43)41(38)44/h18,20-31H,3-17,19H2,1-2H3
InChIKeyBKPMNEUZXAARLM-UHFFFAOYSA-N
XLogP13.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.85
LogP ≤ 513.13
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-[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
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-octylbenzene
CID 143772861
1-decyl-4-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluorobenzene
CID 67740005
1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-hexylbenzene
CID 67739959
2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonylbenzene
CID 67739266
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentylbenzene
CID 77345625
1-ethoxy-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
CID 67738953
1-ethyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
CID 67738525
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentoxybenzene
CID 67738967
2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-pentylbenzene
CID 67739112
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-hex-3-enylbenzene
CID 77345743

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene?
The IUPAC name of 1-butyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene (CID 67738932) is 1-butyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene.
What is the SMILES notation for 1-butyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene?
The canonical SMILES for 1-butyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene is CCCCCCCC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(CCCC)c(F)c5F)cc4)c(F)c3)CC2)CC1.
What is the InChIKey of 1-butyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene?
The InChIKey is BKPMNEUZXAARLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51F3/c1-3-5-7-8-9-10-29-12-14-30(15-13-29)31-16-18-32(19-17-31)36-25-26-37(39(42)28-36)33-20-22-34(23-21-33)38-27-24-35(11-6-4-2)40(43)41(38)44/h18,20-31H,3-17,19H2,1-2H3.
What are the key properties of 1-butyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene?
1-butyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene has a molecular weight of 600.85 g/mol, XLogP of 13.13, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene is sourced from PubChem (CID 67738932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).