1,4-dibenzyl-2-octylbenzene

C28H34 — CID 22921224

IUPAC1,4-dibenzyl-2-octylbenzene
SMILESCCCCCCCCc1cc(Cc2ccccc2)ccc1Cc1ccccc1
InChIInChI=1S/C28H34/c1-2-3-4-5-6-13-18-27-23-26(21-24-14-9-7-10-15-24)19-20-28(27)22-25-16-11-8-12-17-25/h7-12,14-17,19-20,23H,2-6,13,18,21-22H2,1H3
InChIKeyLFTVQWNOMONHDZ-UHFFFAOYSA-N
MW370.58 g/mol
LogP7.77
Rot. Bonds11

About 1,4-dibenzyl-2-octylbenzene

1,4-dibenzyl-2-octylbenzene (PubChem CID 22921224) has the molecular formula C28H34 and a molecular weight of 370.58 g/mol. Its IUPAC name is 1,4-dibenzyl-2-octylbenzene.

Molecular Properties

Compound Name1,4-dibenzyl-2-octylbenzene
PubChem CID22921224
Molecular FormulaC28H34
Molecular Weight370.58 g/mol
Exact Mass370.27
IUPAC Name1,4-dibenzyl-2-octylbenzene
SMILESCCCCCCCCc1cc(Cc2ccccc2)ccc1Cc1ccccc1
InChIInChI=1S/C28H34/c1-2-3-4-5-6-13-18-27-23-26(21-24-14-9-7-10-15-24)19-20-28(27)22-25-16-11-8-12-17-25/h7-12,14-17,19-20,23H,2-6,13,18,21-22H2,1H3
InChIKeyLFTVQWNOMONHDZ-UHFFFAOYSA-N
XLogP7.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.58
LogP ≤ 57.77
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

4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-3-hexylphenyl]methyl]phenyl]methyl]phenyl]methyl]aniline
CID 22919912
4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-hexylphenyl]methyl]-2-hexylphenyl]methyl]phenyl]methyl]aniline
CID 22919860
4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-3-octylphenyl]methyl]phenyl]methyl]phenyl]methyl]-2-octylphenyl]methyl]aniline
CID 22919852
4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-octylphenyl]methyl]phenyl]methyl]aniline
CID 18976677
4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-2-octylphenyl]methyl]-2-octylphenyl]methyl]phenyl]methyl]aniline
CID 22920658
4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-2-octylphenyl]methyl]phenyl]methyl]phenyl]methyl]aniline
CID 22920512
2-heptyl-1,4-bis[(2-methylphenyl)methyl]benzene
CID 22919353
1,4-bis[(2-octylphenyl)methyl]benzene
CID 22921262
4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-2-octylphenyl]methyl]-3-octylphenyl]methyl]phenyl]methyl]aniline
CID 18976779
4-[[4-[16-[4-[(4-aminophenyl)methyl]-2-heptylphenyl]hexadecyl]-3-heptylphenyl]methyl]aniline
CID 22919252
4-[[4-[6-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]hexyl]-3-hexylphenyl]methyl]aniline
CID 22920742
4-[[4-[4-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]butyl]-3-hexylphenyl]methyl]aniline
CID 22919150

Frequently Asked Questions

What is the IUPAC name of 1,4-dibenzyl-2-octylbenzene?
The IUPAC name of 1,4-dibenzyl-2-octylbenzene (CID 22921224) is 1,4-dibenzyl-2-octylbenzene.
What is the SMILES notation for 1,4-dibenzyl-2-octylbenzene?
The canonical SMILES for 1,4-dibenzyl-2-octylbenzene is CCCCCCCCc1cc(Cc2ccccc2)ccc1Cc1ccccc1.
What is the InChIKey of 1,4-dibenzyl-2-octylbenzene?
The InChIKey is LFTVQWNOMONHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34/c1-2-3-4-5-6-13-18-27-23-26(21-24-14-9-7-10-15-24)19-20-28(27)22-25-16-11-8-12-17-25/h7-12,14-17,19-20,23H,2-6,13,18,21-22H2,1H3.
What are the key properties of 1,4-dibenzyl-2-octylbenzene?
1,4-dibenzyl-2-octylbenzene has a molecular weight of 370.58 g/mol, XLogP of 7.77, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibenzyl-2-octylbenzene is sourced from PubChem (CID 22921224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).