1-benzyl-4-[(4-benzylphenyl)methyl]benzene;1,4-dibenzylbenzene;ethane

C59H78 — CID 158067654

IUPAC1-benzyl-4-[(4-benzylphenyl)methyl]benzene;1,4-dibenzylbenzene;ethane
SMILESCC.CC.CC.CC.CC.CC.c1ccc(Cc2ccc(Cc3ccc(Cc4ccccc4)cc3)cc2)cc1.c1ccc(Cc2ccc(Cc3ccccc3)cc2)cc1
InChIInChI=1S/C27H24.C20H18.6C2H6/c1-3-7-22(8-4-1)19-24-11-15-26(16-12-24)21-27-17-13-25(14-18-27)20-23-9-5-2-6-10-23;1-3-7-17(8-4-1)15-19-11-13-20(14-12-19)16-18-9-5-2-6-10-18;6*1-2/h1-18H,19-21H2;1-14H,15-16H2;6*1-2H3
InChIKeyFLKWHYWVBYJCNU-UHFFFAOYSA-N
MW787.27 g/mol
LogP17.48
Rot. Bonds10

About 1-benzyl-4-[(4-benzylphenyl)methyl]benzene;1,4-dibenzylbenzene;ethane

1-benzyl-4-[(4-benzylphenyl)methyl]benzene;1,4-dibenzylbenzene;ethane (PubChem CID 158067654) has the molecular formula C59H78 and a molecular weight of 787.27 g/mol. Its IUPAC name is 1-benzyl-4-[(4-benzylphenyl)methyl]benzene;1,4-dibenzylbenzene;ethane.

Molecular Properties

Compound Name1-benzyl-4-[(4-benzylphenyl)methyl]benzene;1,4-dibenzylbenzene;ethane
PubChem CID158067654
Molecular FormulaC59H78
Molecular Weight787.27 g/mol
Exact Mass786.61
IUPAC Name1-benzyl-4-[(4-benzylphenyl)methyl]benzene;1,4-dibenzylbenzene;ethane
SMILESCC.CC.CC.CC.CC.CC.c1ccc(Cc2ccc(Cc3ccc(Cc4ccccc4)cc3)cc2)cc1.c1ccc(Cc2ccc(Cc3ccccc3)cc2)cc1
InChIInChI=1S/C27H24.C20H18.6C2H6/c1-3-7-22(8-4-1)19-24-11-15-26(16-12-24)21-27-17-13-25(14-18-27)20-23-9-5-2-6-10-23;1-3-7-17(8-4-1)15-19-11-13-20(14-12-19)16-18-9-5-2-6-10-18;6*1-2/h1-18H,19-21H2;1-14H,15-16H2;6*1-2H3
InChIKeyFLKWHYWVBYJCNU-UHFFFAOYSA-N
XLogP17.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.27
LogP ≤ 517.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,4-dibenzylbenzene;ethane
CID 91406396
benzylbenzene;ethane;methanamine
CID 54117827
phenyl(113C)methylbenzene
CID 11194569
benzylbenzene;ethane;methoxymethane
CID 159187560
1,4-bis(4-benzylphenyl)benzene
CID 58251041
benzylbenzene;methoxymethane
CID 161110966
1-benzyl-4-[2-(4-benzylphenyl)ethyl]benzene
CID 23565947
1-benzyl-4-methylbenzene;toluene
CID 144690555
1-benzyl-4-ethylbenzene;methane
CID 144571765
potassium;benzylbenzene;hydride
CID 173011788
benzylbenzene;N,N'-dimethylmethanediimine;ethane
CID 91400780
benzene;benzylbenzene;1,1'-biphenyl;ethane;naphthalene
CID 160824127

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(4-benzylphenyl)methyl]benzene;1,4-dibenzylbenzene;ethane?
The IUPAC name of 1-benzyl-4-[(4-benzylphenyl)methyl]benzene;1,4-dibenzylbenzene;ethane (CID 158067654) is 1-benzyl-4-[(4-benzylphenyl)methyl]benzene;1,4-dibenzylbenzene;ethane.
What is the SMILES notation for 1-benzyl-4-[(4-benzylphenyl)methyl]benzene;1,4-dibenzylbenzene;ethane?
The canonical SMILES for 1-benzyl-4-[(4-benzylphenyl)methyl]benzene;1,4-dibenzylbenzene;ethane is CC.CC.CC.CC.CC.CC.c1ccc(Cc2ccc(Cc3ccc(Cc4ccccc4)cc3)cc2)cc1.c1ccc(Cc2ccc(Cc3ccccc3)cc2)cc1.
What is the InChIKey of 1-benzyl-4-[(4-benzylphenyl)methyl]benzene;1,4-dibenzylbenzene;ethane?
The InChIKey is FLKWHYWVBYJCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24.C20H18.6C2H6/c1-3-7-22(8-4-1)19-24-11-15-26(16-12-24)21-27-17-13-25(14-18-27)20-23-9-5-2-6-10-23;1-3-7-17(8-4-1)15-19-11-13-20(14-12-19)16-18-9-5-2-6-10-18;6*1-2/h1-18H,19-21H2;1-14H,15-16H2;6*1-2H3.
What are the key properties of 1-benzyl-4-[(4-benzylphenyl)methyl]benzene;1,4-dibenzylbenzene;ethane?
1-benzyl-4-[(4-benzylphenyl)methyl]benzene;1,4-dibenzylbenzene;ethane has a molecular weight of 787.27 g/mol, XLogP of 17.48, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(4-benzylphenyl)methyl]benzene;1,4-dibenzylbenzene;ethane is sourced from PubChem (CID 158067654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).