1-[(2-butan-2-ylcyclopenta-2,4-dien-1-yl)-bis(3-methylphenyl)methyl]-3-methylbenzene

C31H34 — CID 141345898

IUPAC1-[(2-butan-2-ylcyclopenta-2,4-dien-1-yl)-bis(3-methylphenyl)methyl]-3-methylbenzene
SMILESCCC(C)C1=CC=CC1C(c1cccc(C)c1)(c1cccc(C)c1)c1cccc(C)c1
InChIInChI=1S/C31H34/c1-6-25(5)29-17-10-18-30(29)31(26-14-7-11-22(2)19-26,27-15-8-12-23(3)20-27)28-16-9-13-24(4)21-28/h7-21,25,30H,6H2,1-5H3
InChIKeySHIYEBICCKLJOG-UHFFFAOYSA-N
MW406.61 g/mol
LogP8.10
Rot. Bonds6

About 1-[(2-butan-2-ylcyclopenta-2,4-dien-1-yl)-bis(3-methylphenyl)methyl]-3-methylbenzene

1-[(2-butan-2-ylcyclopenta-2,4-dien-1-yl)-bis(3-methylphenyl)methyl]-3-methylbenzene (PubChem CID 141345898) has the molecular formula C31H34 and a molecular weight of 406.61 g/mol. Its IUPAC name is 1-[(2-butan-2-ylcyclopenta-2,4-dien-1-yl)-bis(3-methylphenyl)methyl]-3-methylbenzene.

Molecular Properties

Compound Name1-[(2-butan-2-ylcyclopenta-2,4-dien-1-yl)-bis(3-methylphenyl)methyl]-3-methylbenzene
PubChem CID141345898
Molecular FormulaC31H34
Molecular Weight406.61 g/mol
Exact Mass406.27
IUPAC Name1-[(2-butan-2-ylcyclopenta-2,4-dien-1-yl)-bis(3-methylphenyl)methyl]-3-methylbenzene
SMILESCCC(C)C1=CC=CC1C(c1cccc(C)c1)(c1cccc(C)c1)c1cccc(C)c1
InChIInChI=1S/C31H34/c1-6-25(5)29-17-10-18-30(29)31(26-14-7-11-22(2)19-26,27-15-8-12-23(3)20-27)28-16-9-13-24(4)21-28/h7-21,25,30H,6H2,1-5H3
InChIKeySHIYEBICCKLJOG-UHFFFAOYSA-N
XLogP8.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[(2-butan-2-ylcyclopenta-2,4-dien-1-yl)-diphenylmethyl]benzene
CID 141345904
1-[(3,4-dimethylcyclopenta-2,4-dien-1-yl)-bis(3-methylphenyl)methyl]-3-methylbenzene
CID 157132628
1-[(2-ethylcyclopenta-2,4-dien-1-yl)-(3-methylphenyl)methyl]-3-methylbenzene
CID 141345910
1-[1-bromo-2-(bromomethyl)-4-methylhexan-2-yl]-3-methylbenzene
CID 79455740
(2R)-2-(3-methylphenyl)pentan-2-ol
CID 93299051
1-[3,5-diethyl-4,4-difluoro-5-(3-methylphenyl)heptan-3-yl]-3-methylbenzene
CID 137435813
1-butan-2-yl-5-(2-methylpropyl)cyclopenta-1,3-diene
CID 169222897
1-methyl-3-[(3-methylphenyl)-(2-propylcyclopenta-2,4-dien-1-yl)methyl]benzene
CID 158612198
2-ethyl-2-(3-methylphenyl)-N-propan-2-ylbutan-1-amine
CID 55096001
2-amino-1-(3-methylphenyl)propane-1,1,3,3-tetrol
CID 91050796
[[2-[bis(3-methylphenyl)-phosphanylmethyl]cyclobutyl]-bis(3-methylphenyl)methyl]phosphane
CID 19367737
1-(2-chloro-1-fluoro-1-phenylpropyl)-3-methylbenzene
CID 57003007

Frequently Asked Questions

What is the IUPAC name of 1-[(2-butan-2-ylcyclopenta-2,4-dien-1-yl)-bis(3-methylphenyl)methyl]-3-methylbenzene?
The IUPAC name of 1-[(2-butan-2-ylcyclopenta-2,4-dien-1-yl)-bis(3-methylphenyl)methyl]-3-methylbenzene (CID 141345898) is 1-[(2-butan-2-ylcyclopenta-2,4-dien-1-yl)-bis(3-methylphenyl)methyl]-3-methylbenzene.
What is the SMILES notation for 1-[(2-butan-2-ylcyclopenta-2,4-dien-1-yl)-bis(3-methylphenyl)methyl]-3-methylbenzene?
The canonical SMILES for 1-[(2-butan-2-ylcyclopenta-2,4-dien-1-yl)-bis(3-methylphenyl)methyl]-3-methylbenzene is CCC(C)C1=CC=CC1C(c1cccc(C)c1)(c1cccc(C)c1)c1cccc(C)c1.
What is the InChIKey of 1-[(2-butan-2-ylcyclopenta-2,4-dien-1-yl)-bis(3-methylphenyl)methyl]-3-methylbenzene?
The InChIKey is SHIYEBICCKLJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34/c1-6-25(5)29-17-10-18-30(29)31(26-14-7-11-22(2)19-26,27-15-8-12-23(3)20-27)28-16-9-13-24(4)21-28/h7-21,25,30H,6H2,1-5H3.
What are the key properties of 1-[(2-butan-2-ylcyclopenta-2,4-dien-1-yl)-bis(3-methylphenyl)methyl]-3-methylbenzene?
1-[(2-butan-2-ylcyclopenta-2,4-dien-1-yl)-bis(3-methylphenyl)methyl]-3-methylbenzene has a molecular weight of 406.61 g/mol, XLogP of 8.10, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-butan-2-ylcyclopenta-2,4-dien-1-yl)-bis(3-methylphenyl)methyl]-3-methylbenzene is sourced from PubChem (CID 141345898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).