(2-butylcyclopenta-1,3-dien-1-yl)-tris(4-butylphenyl)silane

C39H52Si — CID 123313636

IUPAC(2-butylcyclopenta-1,3-dien-1-yl)-tris(4-butylphenyl)silane
SMILESCCCCC1=C([Si](c2ccc(CCCC)cc2)(c2ccc(CCCC)cc2)c2ccc(CCCC)cc2)CC=C1
InChIInChI=1S/C39H52Si/c1-5-9-14-32-20-26-36(27-21-32)40(39-19-13-18-35(39)17-12-8-4,37-28-22-33(23-29-37)15-10-6-2)38-30-24-34(25-31-38)16-11-7-3/h13,18,20-31H,5-12,14-17,19H2,1-4H3
InChIKeyKUIYWRQEJWSUBD-UHFFFAOYSA-N
MW548.93 g/mol
LogP9.17
Rot. Bonds16

About (2-butylcyclopenta-1,3-dien-1-yl)-tris(4-butylphenyl)silane

(2-butylcyclopenta-1,3-dien-1-yl)-tris(4-butylphenyl)silane (PubChem CID 123313636) has the molecular formula C39H52Si and a molecular weight of 548.93 g/mol. Its IUPAC name is (2-butylcyclopenta-1,3-dien-1-yl)-tris(4-butylphenyl)silane.

Molecular Properties

Compound Name(2-butylcyclopenta-1,3-dien-1-yl)-tris(4-butylphenyl)silane
PubChem CID123313636
Molecular FormulaC39H52Si
Molecular Weight548.93 g/mol
Exact Mass548.38
IUPAC Name(2-butylcyclopenta-1,3-dien-1-yl)-tris(4-butylphenyl)silane
SMILESCCCCC1=C([Si](c2ccc(CCCC)cc2)(c2ccc(CCCC)cc2)c2ccc(CCCC)cc2)CC=C1
InChIInChI=1S/C39H52Si/c1-5-9-14-32-20-26-36(27-21-32)40(39-19-13-18-35(39)17-12-8-4,37-28-22-33(23-29-37)15-10-6-2)38-30-24-34(25-31-38)16-11-7-3/h13,18,20-31H,5-12,14-17,19H2,1-4H3
InChIKeyKUIYWRQEJWSUBD-UHFFFAOYSA-N
XLogP9.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.93
LogP ≤ 59.17
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

bis(4-butylphenyl)-phenyl-(2-phenylcyclopenta-1,3-dien-1-yl)silane
CID 123322742
(2-benzylcyclopenta-1,3-dien-1-yl)-tris(3,5-dihexylphenyl)silane
CID 140589095
titanium(4+);tris(4-butylphenyl)-(2-ethylcyclopenta-1,3-dien-1-yl)silane;trichloride
CID 173383958
(4-butylphenyl)-(2,4-dimethylcyclopenta-1,3-dien-1-yl)-diphenylsilane
CID 123280881
tris(4-butylphenyl)-(3-propylcyclopenta-1,3-dien-1-yl)silane
CID 140588491
bis(4-butylphenyl)-chloro-methylsilane
CID 59164914
tris(4-butylphenyl)-(3-propan-2-ylcyclopenta-1,3-dien-1-yl)silane
CID 140588633
(4-butylphenyl)-[(4-butylphenyl)methyl]-dimethylsilane
CID 139774073
(2-benzylcyclopenta-1,3-dien-1-yl)-(3,5-dimethylphenyl)-diphenylsilane
CID 173383727
1,4-bis[(4-butylphenyl)methyl]benzene
CID 58021495
1-butyl-4-[(4-butylphenyl)methyl]benzene
CID 57156341
1-butyl-4-nonylbenzene
CID 59545302

Frequently Asked Questions

What is the IUPAC name of (2-butylcyclopenta-1,3-dien-1-yl)-tris(4-butylphenyl)silane?
The IUPAC name of (2-butylcyclopenta-1,3-dien-1-yl)-tris(4-butylphenyl)silane (CID 123313636) is (2-butylcyclopenta-1,3-dien-1-yl)-tris(4-butylphenyl)silane.
What is the SMILES notation for (2-butylcyclopenta-1,3-dien-1-yl)-tris(4-butylphenyl)silane?
The canonical SMILES for (2-butylcyclopenta-1,3-dien-1-yl)-tris(4-butylphenyl)silane is CCCCC1=C([Si](c2ccc(CCCC)cc2)(c2ccc(CCCC)cc2)c2ccc(CCCC)cc2)CC=C1.
What is the InChIKey of (2-butylcyclopenta-1,3-dien-1-yl)-tris(4-butylphenyl)silane?
The InChIKey is KUIYWRQEJWSUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52Si/c1-5-9-14-32-20-26-36(27-21-32)40(39-19-13-18-35(39)17-12-8-4,37-28-22-33(23-29-37)15-10-6-2)38-30-24-34(25-31-38)16-11-7-3/h13,18,20-31H,5-12,14-17,19H2,1-4H3.
What are the key properties of (2-butylcyclopenta-1,3-dien-1-yl)-tris(4-butylphenyl)silane?
(2-butylcyclopenta-1,3-dien-1-yl)-tris(4-butylphenyl)silane has a molecular weight of 548.93 g/mol, XLogP of 9.17, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butylcyclopenta-1,3-dien-1-yl)-tris(4-butylphenyl)silane is sourced from PubChem (CID 123313636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).