1-[[3-(3,3-dimethylbutyl)phenyl]methyl]-3-[(3-methylphenyl)methyl]benzene

C27H32 — CID 140940309

IUPAC1-[[3-(3,3-dimethylbutyl)phenyl]methyl]-3-[(3-methylphenyl)methyl]benzene
SMILESCc1cccc(Cc2cccc(Cc3cccc(CCC(C)(C)C)c3)c2)c1
InChIInChI=1S/C27H32/c1-21-8-5-10-23(16-21)18-25-12-7-13-26(20-25)19-24-11-6-9-22(17-24)14-15-27(2,3)4/h5-13,16-17,20H,14-15,18-19H2,1-4H3
InChIKeyURJXAXJKFQKFLY-UHFFFAOYSA-N
MW356.55 g/mol
LogP7.16
Rot. Bonds6

About 1-[[3-(3,3-dimethylbutyl)phenyl]methyl]-3-[(3-methylphenyl)methyl]benzene

1-[[3-(3,3-dimethylbutyl)phenyl]methyl]-3-[(3-methylphenyl)methyl]benzene (PubChem CID 140940309) has the molecular formula C27H32 and a molecular weight of 356.55 g/mol. Its IUPAC name is 1-[[3-(3,3-dimethylbutyl)phenyl]methyl]-3-[(3-methylphenyl)methyl]benzene.

Molecular Properties

Compound Name1-[[3-(3,3-dimethylbutyl)phenyl]methyl]-3-[(3-methylphenyl)methyl]benzene
PubChem CID140940309
Molecular FormulaC27H32
Molecular Weight356.55 g/mol
Exact Mass356.25
IUPAC Name1-[[3-(3,3-dimethylbutyl)phenyl]methyl]-3-[(3-methylphenyl)methyl]benzene
SMILESCc1cccc(Cc2cccc(Cc3cccc(CCC(C)(C)C)c3)c2)c1
InChIInChI=1S/C27H32/c1-21-8-5-10-23(16-21)18-25-12-7-13-26(20-25)19-24-11-6-9-22(17-24)14-15-27(2,3)4/h5-13,16-17,20H,14-15,18-19H2,1-4H3
InChIKeyURJXAXJKFQKFLY-UHFFFAOYSA-N
XLogP7.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-(3,3-difluorobutyl)-3-methylbenzene
CID 169204430
2,2-dimethyl-4-(3-methylphenyl)butanoic acid
CID 69050886
1-bromo-3-(3,3-dimethylbutyl)benzene
CID 58974913
N-methyl-1-[3-[2-(3-methylphenyl)ethyl]phenyl]methanamine
CID 145495304
[6,6-dimethyl-1-(3-methylphenyl)heptan-3-yl]hydrazine
CID 105300120
2,2-difluoro-4-(3-methylphenyl)butan-1-amine
CID 118527282
1-methyl-3-[8-(3-methylphenyl)octyl]benzene
CID 22920080
1,2-dimethyl-4-[(3-methylphenyl)methyl]benzene
CID 20706895
1-iodo-3-[(3-methylphenyl)methyl]benzene
CID 155312038
2-methoxy-2-methyl-4-(3-methylphenyl)butanal
CID 105459149
2-methyl-8-(3-methylphenyl)octan-2-ol
CID 143822225
2-(3-methylphenyl)ethanolate
CID 142208639

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3,3-dimethylbutyl)phenyl]methyl]-3-[(3-methylphenyl)methyl]benzene?
The IUPAC name of 1-[[3-(3,3-dimethylbutyl)phenyl]methyl]-3-[(3-methylphenyl)methyl]benzene (CID 140940309) is 1-[[3-(3,3-dimethylbutyl)phenyl]methyl]-3-[(3-methylphenyl)methyl]benzene.
What is the SMILES notation for 1-[[3-(3,3-dimethylbutyl)phenyl]methyl]-3-[(3-methylphenyl)methyl]benzene?
The canonical SMILES for 1-[[3-(3,3-dimethylbutyl)phenyl]methyl]-3-[(3-methylphenyl)methyl]benzene is Cc1cccc(Cc2cccc(Cc3cccc(CCC(C)(C)C)c3)c2)c1.
What is the InChIKey of 1-[[3-(3,3-dimethylbutyl)phenyl]methyl]-3-[(3-methylphenyl)methyl]benzene?
The InChIKey is URJXAXJKFQKFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32/c1-21-8-5-10-23(16-21)18-25-12-7-13-26(20-25)19-24-11-6-9-22(17-24)14-15-27(2,3)4/h5-13,16-17,20H,14-15,18-19H2,1-4H3.
What are the key properties of 1-[[3-(3,3-dimethylbutyl)phenyl]methyl]-3-[(3-methylphenyl)methyl]benzene?
1-[[3-(3,3-dimethylbutyl)phenyl]methyl]-3-[(3-methylphenyl)methyl]benzene has a molecular weight of 356.55 g/mol, XLogP of 7.16, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3,3-dimethylbutyl)phenyl]methyl]-3-[(3-methylphenyl)methyl]benzene is sourced from PubChem (CID 140940309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).