1,4-bis[(2-octylphenyl)methyl]benzene

C36H50 — CID 22921262

IUPAC1,4-bis[(2-octylphenyl)methyl]benzene
SMILESCCCCCCCCc1ccccc1Cc1ccc(Cc2ccccc2CCCCCCCC)cc1
InChIInChI=1S/C36H50/c1-3-5-7-9-11-13-19-33-21-15-17-23-35(33)29-31-25-27-32(28-26-31)30-36-24-18-16-22-34(36)20-14-12-10-8-6-4-2/h15-18,21-28H,3-14,19-20,29-30H2,1-2H3
InChIKeyORMGIDDLNSZKEI-UHFFFAOYSA-N
MW482.80 g/mol
LogP10.67
Rot. Bonds18

About 1,4-bis[(2-octylphenyl)methyl]benzene

1,4-bis[(2-octylphenyl)methyl]benzene (PubChem CID 22921262) has the molecular formula C36H50 and a molecular weight of 482.80 g/mol. Its IUPAC name is 1,4-bis[(2-octylphenyl)methyl]benzene.

Molecular Properties

Compound Name1,4-bis[(2-octylphenyl)methyl]benzene
PubChem CID22921262
Molecular FormulaC36H50
Molecular Weight482.80 g/mol
Exact Mass482.39
IUPAC Name1,4-bis[(2-octylphenyl)methyl]benzene
SMILESCCCCCCCCc1ccccc1Cc1ccc(Cc2ccccc2CCCCCCCC)cc1
InChIInChI=1S/C36H50/c1-3-5-7-9-11-13-19-33-21-15-17-23-35(33)29-31-25-27-32(28-26-31)30-36-24-18-16-22-34(36)20-14-12-10-8-6-4-2/h15-18,21-28H,3-14,19-20,29-30H2,1-2H3
InChIKeyORMGIDDLNSZKEI-UHFFFAOYSA-N
XLogP10.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.80
LogP ≤ 510.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1,4-bis[(2-octylphenyl)methyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
1,2-dihexylbenzene;hydrate
CID 172833093
1,4-dibenzyl-2-octylbenzene
CID 22921224
2-heptyl-1,4-bis[(2-methylphenyl)methyl]benzene
CID 22919353
1-ethyl-2-henicosylbenzene
CID 141174443
CID 159940559
CID 159940559
1,2-didecylbenzene;phosphonous acid
CID 70526437
1-(8-bromooctyl)-2-butylbenzene
CID 18786581

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(2-octylphenyl)methyl]benzene?
The IUPAC name of 1,4-bis[(2-octylphenyl)methyl]benzene (CID 22921262) is 1,4-bis[(2-octylphenyl)methyl]benzene.
What is the SMILES notation for 1,4-bis[(2-octylphenyl)methyl]benzene?
The canonical SMILES for 1,4-bis[(2-octylphenyl)methyl]benzene is CCCCCCCCc1ccccc1Cc1ccc(Cc2ccccc2CCCCCCCC)cc1.
What is the InChIKey of 1,4-bis[(2-octylphenyl)methyl]benzene?
The InChIKey is ORMGIDDLNSZKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50/c1-3-5-7-9-11-13-19-33-21-15-17-23-35(33)29-31-25-27-32(28-26-31)30-36-24-18-16-22-34(36)20-14-12-10-8-6-4-2/h15-18,21-28H,3-14,19-20,29-30H2,1-2H3.
What are the key properties of 1,4-bis[(2-octylphenyl)methyl]benzene?
1,4-bis[(2-octylphenyl)methyl]benzene has a molecular weight of 482.80 g/mol, XLogP of 10.67, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(2-octylphenyl)methyl]benzene is sourced from PubChem (CID 22921262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).