1-bromo-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene

C24H33Br — CID 19005697

IUPAC1-bromo-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene
SMILESCCCCCCC1CCC(C2C=CC(c3ccc(Br)cc3)=CC2)CC1
InChIInChI=1S/C24H33Br/c1-2-3-4-5-6-19-7-9-20(10-8-19)21-11-13-22(14-12-21)23-15-17-24(25)18-16-23/h11,13-21H,2-10,12H2,1H3
InChIKeyJICNZIVGFRSPDZ-UHFFFAOYSA-N
MW401.43 g/mol
LogP8.19
Rot. Bonds7

About 1-bromo-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene

1-bromo-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene (PubChem CID 19005697) has the molecular formula C24H33Br and a molecular weight of 401.43 g/mol. Its IUPAC name is 1-bromo-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene.

Molecular Properties

Compound Name1-bromo-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene
PubChem CID19005697
Molecular FormulaC24H33Br
Molecular Weight401.43 g/mol
Exact Mass400.18
IUPAC Name1-bromo-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene
SMILESCCCCCCC1CCC(C2C=CC(c3ccc(Br)cc3)=CC2)CC1
InChIInChI=1S/C24H33Br/c1-2-3-4-5-6-19-7-9-20(10-8-19)21-11-13-22(14-12-21)23-15-17-24(25)18-16-23/h11,13-21H,2-10,12H2,1H3
InChIKeyJICNZIVGFRSPDZ-UHFFFAOYSA-N
XLogP8.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.43
LogP ≤ 58.19
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-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]-4-octylbenzene
CID 19005566
1-decoxy-4-[4-(4-octylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene
CID 19005373
[4-(4-butylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene
CID 19005523
1-bromo-4-(4-hexylcyclohexa-1,5-dien-1-yl)benzene
CID 19005410
1-[4-(4-butylcyclohexyl)cyclohexa-1,5-dien-1-yl]-4-(trifluoromethoxy)benzene
CID 19005512
1,2-difluoro-4-[4-(4-propylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene
CID 19005327
1-decyl-4-[4-(4-methylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene
CID 19005633
2,5-bis(4-decylcyclohexyl)cyclohexa-1,3-diene
CID 139627557
5-(4-octylcyclohexyl)-2-(4-pentylcyclohexyl)cyclohexa-1,3-diene
CID 139627532
1-decyl-2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene
CID 19005440
2-(4-decylcyclohexyl)-5-(4-methylcyclohexyl)cyclohexa-1,3-diene
CID 139627529
1-bromo-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15135338

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene?
The IUPAC name of 1-bromo-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene (CID 19005697) is 1-bromo-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene.
What is the SMILES notation for 1-bromo-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene?
The canonical SMILES for 1-bromo-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene is CCCCCCC1CCC(C2C=CC(c3ccc(Br)cc3)=CC2)CC1.
What is the InChIKey of 1-bromo-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene?
The InChIKey is JICNZIVGFRSPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33Br/c1-2-3-4-5-6-19-7-9-20(10-8-19)21-11-13-22(14-12-21)23-15-17-24(25)18-16-23/h11,13-21H,2-10,12H2,1H3.
What are the key properties of 1-bromo-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene?
1-bromo-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene has a molecular weight of 401.43 g/mol, XLogP of 8.19, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene is sourced from PubChem (CID 19005697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).