4-phenylbutylbenzene

C32H36 — CID 141301927

IUPAC4-phenylbutylbenzene
SMILESc1ccc(CCCCc2ccccc2)cc1.c1ccc(CCCCc2ccccc2)cc1
InChIInChI=1S/2C16H18/c2*1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h2*1-6,9-12H,7-8,13-14H2
InChIKeyDIQRJXVCBYXWQV-UHFFFAOYSA-N
MW420.64 g/mol
LogP8.50
Rot. Bonds10

About 4-phenylbutylbenzene

4-phenylbutylbenzene (PubChem CID 141301927) has the molecular formula C32H36 and a molecular weight of 420.64 g/mol. Its IUPAC name is 4-phenylbutylbenzene.

Molecular Properties

Compound Name4-phenylbutylbenzene
PubChem CID141301927
Molecular FormulaC32H36
Molecular Weight420.64 g/mol
Exact Mass420.28
IUPAC Name4-phenylbutylbenzene
SMILESc1ccc(CCCCc2ccccc2)cc1.c1ccc(CCCCc2ccccc2)cc1
InChIInChI=1S/2C16H18/c2*1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h2*1-6,9-12H,7-8,13-14H2
InChIKeyDIQRJXVCBYXWQV-UHFFFAOYSA-N
XLogP8.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.64
LogP ≤ 58.50
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

hafnium;4-phenylbutylbenzene
CID 175889972
methane;4-phenylbutylbenzene
CID 173386802
1,4-bis(3-phenylpropyl)benzene
CID 59467322
CID 159131095
CID 159131095
pentylbenzene
CID 91255123
heptylbenzene
CID 91456779
benzene;2-phenylethylbenzene
CID 18982764
butylbenzene
CID 91440396
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
13-phenyltridecan-1-amine
CID 19801439
7-iodoheptylbenzene
CID 14529673

Frequently Asked Questions

What is the IUPAC name of 4-phenylbutylbenzene?
The IUPAC name of 4-phenylbutylbenzene (CID 141301927) is 4-phenylbutylbenzene.
What is the SMILES notation for 4-phenylbutylbenzene?
The canonical SMILES for 4-phenylbutylbenzene is c1ccc(CCCCc2ccccc2)cc1.c1ccc(CCCCc2ccccc2)cc1.
What is the InChIKey of 4-phenylbutylbenzene?
The InChIKey is DIQRJXVCBYXWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H18/c2*1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h2*1-6,9-12H,7-8,13-14H2.
What are the key properties of 4-phenylbutylbenzene?
4-phenylbutylbenzene has a molecular weight of 420.64 g/mol, XLogP of 8.50, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylbutylbenzene is sourced from PubChem (CID 141301927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).