4-[4-[(3,4-dipentylphenyl)methyl]octan-2-yl]-1,2-dipentylbenzene

C41H68 — CID 173180989

IUPAC4-[4-[(3,4-dipentylphenyl)methyl]octan-2-yl]-1,2-dipentylbenzene
SMILESCCCCCc1ccc(CC(CCCC)CC(C)c2ccc(CCCCC)c(CCCCC)c2)cc1CCCCC
InChIInChI=1S/C41H68/c1-7-12-17-22-37-27-26-36(32-40(37)24-19-14-9-3)31-35(21-16-11-5)30-34(6)39-29-28-38(23-18-13-8-2)41(33-39)25-20-15-10-4/h26-29,32-35H,7-25,30-31H2,1-6H3
InChIKeyZWDHYJHYBHNMGL-UHFFFAOYSA-N
MW561.00 g/mol
LogP13.16
Rot. Bonds24

About 4-[4-[(3,4-dipentylphenyl)methyl]octan-2-yl]-1,2-dipentylbenzene

4-[4-[(3,4-dipentylphenyl)methyl]octan-2-yl]-1,2-dipentylbenzene (PubChem CID 173180989) has the molecular formula C41H68 and a molecular weight of 561.00 g/mol. Its IUPAC name is 4-[4-[(3,4-dipentylphenyl)methyl]octan-2-yl]-1,2-dipentylbenzene.

Molecular Properties

Compound Name4-[4-[(3,4-dipentylphenyl)methyl]octan-2-yl]-1,2-dipentylbenzene
PubChem CID173180989
Molecular FormulaC41H68
Molecular Weight561.00 g/mol
Exact Mass560.53
IUPAC Name4-[4-[(3,4-dipentylphenyl)methyl]octan-2-yl]-1,2-dipentylbenzene
SMILESCCCCCc1ccc(CC(CCCC)CC(C)c2ccc(CCCCC)c(CCCCC)c2)cc1CCCCC
InChIInChI=1S/C41H68/c1-7-12-17-22-37-27-26-36(32-40(37)24-19-14-9-3)31-35(21-16-11-5)30-34(6)39-29-28-38(23-18-13-8-2)41(33-39)25-20-15-10-4/h26-29,32-35H,7-25,30-31H2,1-6H3
InChIKeyZWDHYJHYBHNMGL-UHFFFAOYSA-N
XLogP13.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.00
LogP ≤ 513.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-[4-[(3,4-dipentylphenyl)methyl]octan-2-yl]-1,2-dipentylbenzene 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

2,4-dihexyl-1-(2-phenylpropyl)benzene
CID 141434142
1-[4-[2-[2-(4-propanoylphenyl)propyl]tricosyl]phenyl]propan-1-one
CID 173180890
4-(3-methylbutan-2-yl)-1-(2-methylbutyl)-2-pentylbenzene
CID 123935504
2,4-dibutyl-1-(2-phenylpropyl)benzene
CID 141434105
4-(3,4-dihexylphenyl)butan-1-ol
CID 169030175
1,4-bis(chloromethyl)-2-pentylbenzene
CID 69328876
4-[4-butyl-3-(4-sulfanylbutyl)phenyl]butane-1-thiol
CID 88742598
4-[1-[4-[2-[[4-[1-(4-aminophenyl)ethyl]phenyl]methyl]hexyl]phenyl]ethyl]aniline
CID 22920141
4-[[4-[6-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]hexyl]-3-hexylphenyl]methyl]aniline
CID 22920742
4-[[4-[16-[4-[(4-aminophenyl)methyl]-2-heptylphenyl]hexadecyl]-3-heptylphenyl]methyl]aniline
CID 22919252
4-[[4-[4-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]butyl]-3-hexylphenyl]methyl]aniline
CID 22919150
4-[[4-[16-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]hexadecyl]-3-hexylphenyl]methyl]aniline
CID 22920948

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3,4-dipentylphenyl)methyl]octan-2-yl]-1,2-dipentylbenzene?
The IUPAC name of 4-[4-[(3,4-dipentylphenyl)methyl]octan-2-yl]-1,2-dipentylbenzene (CID 173180989) is 4-[4-[(3,4-dipentylphenyl)methyl]octan-2-yl]-1,2-dipentylbenzene.
What is the SMILES notation for 4-[4-[(3,4-dipentylphenyl)methyl]octan-2-yl]-1,2-dipentylbenzene?
The canonical SMILES for 4-[4-[(3,4-dipentylphenyl)methyl]octan-2-yl]-1,2-dipentylbenzene is CCCCCc1ccc(CC(CCCC)CC(C)c2ccc(CCCCC)c(CCCCC)c2)cc1CCCCC.
What is the InChIKey of 4-[4-[(3,4-dipentylphenyl)methyl]octan-2-yl]-1,2-dipentylbenzene?
The InChIKey is ZWDHYJHYBHNMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H68/c1-7-12-17-22-37-27-26-36(32-40(37)24-19-14-9-3)31-35(21-16-11-5)30-34(6)39-29-28-38(23-18-13-8-2)41(33-39)25-20-15-10-4/h26-29,32-35H,7-25,30-31H2,1-6H3.
What are the key properties of 4-[4-[(3,4-dipentylphenyl)methyl]octan-2-yl]-1,2-dipentylbenzene?
4-[4-[(3,4-dipentylphenyl)methyl]octan-2-yl]-1,2-dipentylbenzene has a molecular weight of 561.00 g/mol, XLogP of 13.16, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3,4-dipentylphenyl)methyl]octan-2-yl]-1,2-dipentylbenzene is sourced from PubChem (CID 173180989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).