(2-butan-2-ylcyclopenta-1,3-dien-1-yl)-tris(3,5-diethylphenyl)silane

C39H52Si — CID 140589137

IUPAC(2-butan-2-ylcyclopenta-1,3-dien-1-yl)-tris(3,5-diethylphenyl)silane
SMILESCCc1cc(CC)cc([Si](C2=C(C(C)CC)C=CC2)(c2cc(CC)cc(CC)c2)c2cc(CC)cc(CC)c2)c1
InChIInChI=1S/C39H52Si/c1-9-28(8)38-17-16-18-39(38)40(35-22-29(10-2)19-30(11-3)23-35,36-24-31(12-4)20-32(13-5)25-36)37-26-33(14-6)21-34(15-7)27-37/h16-17,19-28H,9-15,18H2,1-8H3
InChIKeyXNYXNNWCOKQMFT-UHFFFAOYSA-N
MW548.93 g/mol
LogP8.37
Rot. Bonds12

About (2-butan-2-ylcyclopenta-1,3-dien-1-yl)-tris(3,5-diethylphenyl)silane

(2-butan-2-ylcyclopenta-1,3-dien-1-yl)-tris(3,5-diethylphenyl)silane (PubChem CID 140589137) has the molecular formula C39H52Si and a molecular weight of 548.93 g/mol. Its IUPAC name is (2-butan-2-ylcyclopenta-1,3-dien-1-yl)-tris(3,5-diethylphenyl)silane.

Molecular Properties

Compound Name(2-butan-2-ylcyclopenta-1,3-dien-1-yl)-tris(3,5-diethylphenyl)silane
PubChem CID140589137
Molecular FormulaC39H52Si
Molecular Weight548.93 g/mol
Exact Mass548.38
IUPAC Name(2-butan-2-ylcyclopenta-1,3-dien-1-yl)-tris(3,5-diethylphenyl)silane
SMILESCCc1cc(CC)cc([Si](C2=C(C(C)CC)C=CC2)(c2cc(CC)cc(CC)c2)c2cc(CC)cc(CC)c2)c1
InChIInChI=1S/C39H52Si/c1-9-28(8)38-17-16-18-39(38)40(35-22-29(10-2)19-30(11-3)23-35,36-24-31(12-4)20-32(13-5)25-36)37-26-33(14-6)21-34(15-7)27-37/h16-17,19-28H,9-15,18H2,1-8H3
InChIKeyXNYXNNWCOKQMFT-UHFFFAOYSA-N
XLogP8.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.93
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(2-tert-butylcyclopenta-1,3-dien-1-yl)-tris(3,5-diethylphenyl)silane
CID 140588540
tris[3,5-di(propan-2-yl)phenyl]-(2-propan-2-ylcyclopenta-1,3-dien-1-yl)silane
CID 140588892
tris[3,5-di(propan-2-yl)phenyl]-(2-ethylcyclopenta-1,3-dien-1-yl)silane
CID 140588420
titanium(4+);tris(3,5-diethylphenyl)-(2-methylcyclopenta-1,3-dien-1-yl)silane;trichloride
CID 173384117
titanium(4+);tris(3,5-diethylphenyl)-(2,4-dimethylcyclopenta-1,3-dien-1-yl)silane;trichloride
CID 173383402
tris(3,5-dimethylphenyl)-(2-propylcyclopenta-1,3-dien-1-yl)silane
CID 123161934
3-ethylpentane;1,3,5-triethylbenzene
CID 159585163
(2-butan-2-ylcyclopenta-1,3-dien-1-yl)-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride
CID 173384332
tris(3,5-diethylphenyl)-(3-propan-2-ylcyclopenta-2,4-dien-1-yl)silane
CID 140852278
tris(3,5-diethylphenyl)-(2,5-dimethylcyclopenta-1,3-dien-1-yl)silane
CID 140589121
2-butan-2-yl-6-[(3-butan-2-yl-5-ethyl-2-hydroxyphenyl)disulfanyl]-4-ethylphenol
CID 21499302
2-butan-2-yl-4-ethyl-1-propan-2-ylbenzene
CID 123761837

Frequently Asked Questions

What is the IUPAC name of (2-butan-2-ylcyclopenta-1,3-dien-1-yl)-tris(3,5-diethylphenyl)silane?
The IUPAC name of (2-butan-2-ylcyclopenta-1,3-dien-1-yl)-tris(3,5-diethylphenyl)silane (CID 140589137) is (2-butan-2-ylcyclopenta-1,3-dien-1-yl)-tris(3,5-diethylphenyl)silane.
What is the SMILES notation for (2-butan-2-ylcyclopenta-1,3-dien-1-yl)-tris(3,5-diethylphenyl)silane?
The canonical SMILES for (2-butan-2-ylcyclopenta-1,3-dien-1-yl)-tris(3,5-diethylphenyl)silane is CCc1cc(CC)cc([Si](C2=C(C(C)CC)C=CC2)(c2cc(CC)cc(CC)c2)c2cc(CC)cc(CC)c2)c1.
What is the InChIKey of (2-butan-2-ylcyclopenta-1,3-dien-1-yl)-tris(3,5-diethylphenyl)silane?
The InChIKey is XNYXNNWCOKQMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52Si/c1-9-28(8)38-17-16-18-39(38)40(35-22-29(10-2)19-30(11-3)23-35,36-24-31(12-4)20-32(13-5)25-36)37-26-33(14-6)21-34(15-7)27-37/h16-17,19-28H,9-15,18H2,1-8H3.
What are the key properties of (2-butan-2-ylcyclopenta-1,3-dien-1-yl)-tris(3,5-diethylphenyl)silane?
(2-butan-2-ylcyclopenta-1,3-dien-1-yl)-tris(3,5-diethylphenyl)silane has a molecular weight of 548.93 g/mol, XLogP of 8.37, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butan-2-ylcyclopenta-1,3-dien-1-yl)-tris(3,5-diethylphenyl)silane is sourced from PubChem (CID 140589137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).