1-bromo-3-(6-phenylhexyl)benzene

C18H21Br — CID 145197049

IUPAC1-bromo-3-(6-phenylhexyl)benzene
SMILESBrc1cccc(CCCCCCc2ccccc2)c1
InChIInChI=1S/C18H21Br/c19-18-14-8-13-17(15-18)12-5-2-1-4-9-16-10-6-3-7-11-16/h3,6-8,10-11,13-15H,1-2,4-5,9,12H2
InChIKeyIFCLIJIAJHDDEV-UHFFFAOYSA-N
MW317.27 g/mol
LogP5.79
Rot. Bonds7

About 1-bromo-3-(6-phenylhexyl)benzene

1-bromo-3-(6-phenylhexyl)benzene (PubChem CID 145197049) has the molecular formula C18H21Br and a molecular weight of 317.27 g/mol. Its IUPAC name is 1-bromo-3-(6-phenylhexyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(6-phenylhexyl)benzene
PubChem CID145197049
Molecular FormulaC18H21Br
Molecular Weight317.27 g/mol
Exact Mass316.08
IUPAC Name1-bromo-3-(6-phenylhexyl)benzene
SMILESBrc1cccc(CCCCCCc2ccccc2)c1
InChIInChI=1S/C18H21Br/c19-18-14-8-13-17(15-18)12-5-2-1-4-9-16-10-6-3-7-11-16/h3,6-8,10-11,13-15H,1-2,4-5,9,12H2
InChIKeyIFCLIJIAJHDDEV-UHFFFAOYSA-N
XLogP5.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.27
LogP ≤ 55.79
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-benzyl-3-(6-phenylhexyl)benzene
CID 123789235
4-phenylbutylbenzene
CID 141301927
2-[3-(5-phenylpentyl)phenyl]ethanol
CID 19755656
[3-(6-phenylhexyl)phenyl]methanol
CID 139920561
3-bromo-5-(4-phenylbutyl)pyridine
CID 165047418
2-(3-bromophenyl)ethanol
CID 2734090
methane;4-phenylbutylbenzene
CID 173386802
hafnium;4-phenylbutylbenzene
CID 175889972
1-bromo-3-(5,5-dimethoxypentyl)benzene
CID 22946784
1-bromo-4-[9-(3-methylphenyl)nonyl]benzene
CID 123837284
1,3-bis(2-phenylethyl)benzene;1,4-bis(2-phenylethyl)benzene;1,3-bis(3-phenylpropyl)benzene;1,4-bis(3-phenylpropyl)benzene
CID 161066607
1-(3-bromophenyl)heptan-4-amine
CID 64504358

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(6-phenylhexyl)benzene?
The IUPAC name of 1-bromo-3-(6-phenylhexyl)benzene (CID 145197049) is 1-bromo-3-(6-phenylhexyl)benzene.
What is the SMILES notation for 1-bromo-3-(6-phenylhexyl)benzene?
The canonical SMILES for 1-bromo-3-(6-phenylhexyl)benzene is Brc1cccc(CCCCCCc2ccccc2)c1.
What is the InChIKey of 1-bromo-3-(6-phenylhexyl)benzene?
The InChIKey is IFCLIJIAJHDDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Br/c19-18-14-8-13-17(15-18)12-5-2-1-4-9-16-10-6-3-7-11-16/h3,6-8,10-11,13-15H,1-2,4-5,9,12H2.
What are the key properties of 1-bromo-3-(6-phenylhexyl)benzene?
1-bromo-3-(6-phenylhexyl)benzene has a molecular weight of 317.27 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(6-phenylhexyl)benzene is sourced from PubChem (CID 145197049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).