5-[4,4-bis(3-methylphenyl)butan-2-yl]-1,2,3-trimethylbenzene

C27H32 — CID 59091148

IUPAC5-[4,4-bis(3-methylphenyl)butan-2-yl]-1,2,3-trimethylbenzene
SMILESCc1cccc(C(CC(C)c2cc(C)c(C)c(C)c2)c2cccc(C)c2)c1
InChIInChI=1S/C27H32/c1-18-9-7-11-24(13-18)27(25-12-8-10-19(2)14-25)17-22(5)26-15-20(3)23(6)21(4)16-26/h7-16,22,27H,17H2,1-6H3
InChIKeyWEACSUGRIYDBLM-UHFFFAOYSA-N
MW356.55 g/mol
LogP7.55
Rot. Bonds5

About 5-[4,4-bis(3-methylphenyl)butan-2-yl]-1,2,3-trimethylbenzene

5-[4,4-bis(3-methylphenyl)butan-2-yl]-1,2,3-trimethylbenzene (PubChem CID 59091148) has the molecular formula C27H32 and a molecular weight of 356.55 g/mol. Its IUPAC name is 5-[4,4-bis(3-methylphenyl)butan-2-yl]-1,2,3-trimethylbenzene.

Molecular Properties

Compound Name5-[4,4-bis(3-methylphenyl)butan-2-yl]-1,2,3-trimethylbenzene
PubChem CID59091148
Molecular FormulaC27H32
Molecular Weight356.55 g/mol
Exact Mass356.25
IUPAC Name5-[4,4-bis(3-methylphenyl)butan-2-yl]-1,2,3-trimethylbenzene
SMILESCc1cccc(C(CC(C)c2cc(C)c(C)c(C)c2)c2cccc(C)c2)c1
InChIInChI=1S/C27H32/c1-18-9-7-11-24(13-18)27(25-12-8-10-19(2)14-25)17-22(5)26-15-20(3)23(6)21(4)16-26/h7-16,22,27H,17H2,1-6H3
InChIKeyWEACSUGRIYDBLM-UHFFFAOYSA-N
XLogP7.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 64719404
2,2-bis(3-methylphenyl)ethylphosphane
CID 175045111
1-(1-methoxypropan-2-yl)-3-methylbenzene
CID 88998801
hydrogen peroxide;bis(1-methyl-3-propan-2-ylbenzene)
CID 172708535
benzene;ethane;1-methyl-3-propan-2-ylbenzene
CID 143383161
2-(3-methylphenyl)propan-1-ol
CID 21478686
N-[(1S)-1-(3-methylphenyl)ethyl]-2-phenylpropan-1-amine
CID 81364263
(1R)-N-[1-(3-methylphenyl)ethyl]-1-phenylethanamine
CID 79040987
1-methyl-3-[(2S,4S)-2-methyl-4-phenylpentyl]benzene
CID 159443260
ethane;1-methyl-3-propan-2-ylbenzene
CID 142020139
1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1,2,3-trimethyl-5-propan-2-ylbenzene
CID 158783071
1-methyl-3-[1,2,2-tris(3-methylphenyl)ethyl]benzene
CID 117071538

Frequently Asked Questions

What is the IUPAC name of 5-[4,4-bis(3-methylphenyl)butan-2-yl]-1,2,3-trimethylbenzene?
The IUPAC name of 5-[4,4-bis(3-methylphenyl)butan-2-yl]-1,2,3-trimethylbenzene (CID 59091148) is 5-[4,4-bis(3-methylphenyl)butan-2-yl]-1,2,3-trimethylbenzene.
What is the SMILES notation for 5-[4,4-bis(3-methylphenyl)butan-2-yl]-1,2,3-trimethylbenzene?
The canonical SMILES for 5-[4,4-bis(3-methylphenyl)butan-2-yl]-1,2,3-trimethylbenzene is Cc1cccc(C(CC(C)c2cc(C)c(C)c(C)c2)c2cccc(C)c2)c1.
What is the InChIKey of 5-[4,4-bis(3-methylphenyl)butan-2-yl]-1,2,3-trimethylbenzene?
The InChIKey is WEACSUGRIYDBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32/c1-18-9-7-11-24(13-18)27(25-12-8-10-19(2)14-25)17-22(5)26-15-20(3)23(6)21(4)16-26/h7-16,22,27H,17H2,1-6H3.
What are the key properties of 5-[4,4-bis(3-methylphenyl)butan-2-yl]-1,2,3-trimethylbenzene?
5-[4,4-bis(3-methylphenyl)butan-2-yl]-1,2,3-trimethylbenzene has a molecular weight of 356.55 g/mol, XLogP of 7.55, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,4-bis(3-methylphenyl)butan-2-yl]-1,2,3-trimethylbenzene is sourced from PubChem (CID 59091148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).