1-[(2-butylcyclopenta-1,3-dien-1-yl)-bis(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene

C34H40 — CID 123514923

IUPAC1-[(2-butylcyclopenta-1,3-dien-1-yl)-bis(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene
SMILESCCCCC1=C(C(c2cc(C)cc(C)c2)(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)CC=C1
InChIInChI=1S/C34H40/c1-8-9-11-29-12-10-13-33(29)34(30-17-23(2)14-24(3)18-30,31-19-25(4)15-26(5)20-31)32-21-27(6)16-28(7)22-32/h10,12,14-22H,8-9,11,13H2,1-7H3
InChIKeyYLKLLKXNZVCGRM-UHFFFAOYSA-N
MW448.69 g/mol
LogP9.32
Rot. Bonds7

About 1-[(2-butylcyclopenta-1,3-dien-1-yl)-bis(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene

1-[(2-butylcyclopenta-1,3-dien-1-yl)-bis(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene (PubChem CID 123514923) has the molecular formula C34H40 and a molecular weight of 448.69 g/mol. Its IUPAC name is 1-[(2-butylcyclopenta-1,3-dien-1-yl)-bis(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-[(2-butylcyclopenta-1,3-dien-1-yl)-bis(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene
PubChem CID123514923
Molecular FormulaC34H40
Molecular Weight448.69 g/mol
Exact Mass448.31
IUPAC Name1-[(2-butylcyclopenta-1,3-dien-1-yl)-bis(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene
SMILESCCCCC1=C(C(c2cc(C)cc(C)c2)(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)CC=C1
InChIInChI=1S/C34H40/c1-8-9-11-29-12-10-13-33(29)34(30-17-23(2)14-24(3)18-30,31-19-25(4)15-26(5)20-31)32-21-27(6)16-28(7)22-32/h10,12,14-22H,8-9,11,13H2,1-7H3
InChIKeyYLKLLKXNZVCGRM-UHFFFAOYSA-N
XLogP9.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.69
LogP ≤ 59.32
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

tris(3,5-dimethylphenyl)-(2-propylcyclopenta-1,3-dien-1-yl)silane
CID 123161934
5-(3,5-dimethylphenyl)nonan-5-ylphosphonic acid
CID 175982044
[1-(2-ethylcyclopenta-1,3-dien-1-yl)-1-phenylpentyl]benzene
CID 140630327
(2-butylcyclopenta-1,3-dien-1-yl)-dimethoxysilane
CID 174284789
1-butyl-2-methylcyclopenta-1,3-diene
CID 11252040
(2-butylcyclopenta-1,3-dien-1-yl)-tris(4-butylphenyl)silane
CID 123313636
2-butyl-1,3,5-trimethylbenzene
CID 527298
bis(1-butyl-2-methylcyclopenta-1,3-diene);zirconium(2+);dichloride
CID 159165203
2,3-dibutyl-5-methylphenol
CID 151375054
(2-butylcyclopenta-1,3-dien-1-yl)-diphenylsilane
CID 150758352
(3-butylcyclopenta-1,3-dien-1-yl)-tris(3,5-dimethylphenyl)silane
CID 140588244
(2-butylcyclopenta-1,3-dien-1-yl)-(3,5-ditert-butyl-2-methoxyphenyl)-dimethylsilane
CID 139784554

Frequently Asked Questions

What is the IUPAC name of 1-[(2-butylcyclopenta-1,3-dien-1-yl)-bis(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene?
The IUPAC name of 1-[(2-butylcyclopenta-1,3-dien-1-yl)-bis(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene (CID 123514923) is 1-[(2-butylcyclopenta-1,3-dien-1-yl)-bis(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene.
What is the SMILES notation for 1-[(2-butylcyclopenta-1,3-dien-1-yl)-bis(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene?
The canonical SMILES for 1-[(2-butylcyclopenta-1,3-dien-1-yl)-bis(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene is CCCCC1=C(C(c2cc(C)cc(C)c2)(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)CC=C1.
What is the InChIKey of 1-[(2-butylcyclopenta-1,3-dien-1-yl)-bis(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene?
The InChIKey is YLKLLKXNZVCGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40/c1-8-9-11-29-12-10-13-33(29)34(30-17-23(2)14-24(3)18-30,31-19-25(4)15-26(5)20-31)32-21-27(6)16-28(7)22-32/h10,12,14-22H,8-9,11,13H2,1-7H3.
What are the key properties of 1-[(2-butylcyclopenta-1,3-dien-1-yl)-bis(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene?
1-[(2-butylcyclopenta-1,3-dien-1-yl)-bis(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene has a molecular weight of 448.69 g/mol, XLogP of 9.32, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-butylcyclopenta-1,3-dien-1-yl)-bis(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene is sourced from PubChem (CID 123514923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).