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

C25H28 — CID 123789235

IUPAC1-benzyl-3-(6-phenylhexyl)benzene
SMILESc1ccc(CCCCCCc2cccc(Cc3ccccc3)c2)cc1
InChIInChI=1S/C25H28/c1(5-12-22-13-7-3-8-14-22)2-6-15-24-18-11-19-25(21-24)20-23-16-9-4-10-17-23/h3-4,7-11,13-14,16-19,21H,1-2,5-6,12,15,20H2
InChIKeyBRTRNXPXMIJXAR-UHFFFAOYSA-N
MW328.50 g/mol
LogP6.62
Rot. Bonds9

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

1-benzyl-3-(6-phenylhexyl)benzene (PubChem CID 123789235) has the molecular formula C25H28 and a molecular weight of 328.50 g/mol. Its IUPAC name is 1-benzyl-3-(6-phenylhexyl)benzene.

Molecular Properties

Compound Name1-benzyl-3-(6-phenylhexyl)benzene
PubChem CID123789235
Molecular FormulaC25H28
Molecular Weight328.50 g/mol
Exact Mass328.22
IUPAC Name1-benzyl-3-(6-phenylhexyl)benzene
SMILESc1ccc(CCCCCCc2cccc(Cc3ccccc3)c2)cc1
InChIInChI=1S/C25H28/c1(5-12-22-13-7-3-8-14-22)2-6-15-24-18-11-19-25(21-24)20-23-16-9-4-10-17-23/h3-4,7-11,13-14,16-19,21H,1-2,5-6,12,15,20H2
InChIKeyBRTRNXPXMIJXAR-UHFFFAOYSA-N
XLogP6.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 56.62
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-pentadecylbenzene
CID 173121378
1,3-bis[(4-dodecylphenyl)methyl]benzene
CID 58298682
1,3,5-tris[[3-[(3-benzylphenyl)methyl]phenyl]methyl]benzene
CID 100946405
[3-(6-phenylhexyl)phenyl]methanol
CID 139920561
2-[3-(5-phenylpentyl)phenyl]ethanol
CID 19755656
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
4-phenylbutylbenzene
CID 141301927
1-benzyl-3,5-dioctylbenzene
CID 22920470
1-bromo-3-(6-phenylhexyl)benzene
CID 145197049
hafnium;4-phenylbutylbenzene
CID 175889972
methane;4-phenylbutylbenzene
CID 173386802
3-(3-benzylphenyl)propanal
CID 10466202

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(6-phenylhexyl)benzene?
The IUPAC name of 1-benzyl-3-(6-phenylhexyl)benzene (CID 123789235) is 1-benzyl-3-(6-phenylhexyl)benzene.
What is the SMILES notation for 1-benzyl-3-(6-phenylhexyl)benzene?
The canonical SMILES for 1-benzyl-3-(6-phenylhexyl)benzene is c1ccc(CCCCCCc2cccc(Cc3ccccc3)c2)cc1.
What is the InChIKey of 1-benzyl-3-(6-phenylhexyl)benzene?
The InChIKey is BRTRNXPXMIJXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28/c1(5-12-22-13-7-3-8-14-22)2-6-15-24-18-11-19-25(21-24)20-23-16-9-4-10-17-23/h3-4,7-11,13-14,16-19,21H,1-2,5-6,12,15,20H2.
What are the key properties of 1-benzyl-3-(6-phenylhexyl)benzene?
1-benzyl-3-(6-phenylhexyl)benzene has a molecular weight of 328.50 g/mol, XLogP of 6.62, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(6-phenylhexyl)benzene is sourced from PubChem (CID 123789235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).