tris(3,5-ditert-butylphenyl)-(3,5-dimethylcyclopenta-1,4-dien-1-yl)silane

C49H72Si — CID 173473768

IUPACtris(3,5-ditert-butylphenyl)-(3,5-dimethylcyclopenta-1,4-dien-1-yl)silane
SMILESCC1=CC(C)C=C1[Si](c1cc(C(C)(C)C)cc(C(C)(C)C)c1)(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C49H72Si/c1-32-21-33(2)43(22-32)50(40-26-34(44(3,4)5)23-35(27-40)45(6,7)8,41-28-36(46(9,10)11)24-37(29-41)47(12,13)14)42-30-38(48(15,16)17)25-39(31-42)49(18,19)20/h21-32H,1-20H3
InChIKeyXSHRDLINRDMZTQ-UHFFFAOYSA-N
MW689.20 g/mol
LogP12.00
Rot. Bonds4

About tris(3,5-ditert-butylphenyl)-(3,5-dimethylcyclopenta-1,4-dien-1-yl)silane

tris(3,5-ditert-butylphenyl)-(3,5-dimethylcyclopenta-1,4-dien-1-yl)silane (PubChem CID 173473768) has the molecular formula C49H72Si and a molecular weight of 689.20 g/mol. Its IUPAC name is tris(3,5-ditert-butylphenyl)-(3,5-dimethylcyclopenta-1,4-dien-1-yl)silane.

Molecular Properties

Compound Nametris(3,5-ditert-butylphenyl)-(3,5-dimethylcyclopenta-1,4-dien-1-yl)silane
PubChem CID173473768
Molecular FormulaC49H72Si
Molecular Weight689.20 g/mol
Exact Mass688.54
IUPAC Nametris(3,5-ditert-butylphenyl)-(3,5-dimethylcyclopenta-1,4-dien-1-yl)silane
SMILESCC1=CC(C)C=C1[Si](c1cc(C(C)(C)C)cc(C(C)(C)C)c1)(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C49H72Si/c1-32-21-33(2)43(22-32)50(40-26-34(44(3,4)5)23-35(27-40)45(6,7)8,41-28-36(46(9,10)11)24-37(29-41)47(12,13)14)42-30-38(48(15,16)17)25-39(31-42)49(18,19)20/h21-32H,1-20H3
InChIKeyXSHRDLINRDMZTQ-UHFFFAOYSA-N
XLogP12.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.20
LogP ≤ 512.00
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-butyl-3,5-dimethylcyclopenta-1,3-diene
CID 18463881
tris(3,5-ditert-butylphenyl)-(2,5-dimethylcyclopenta-2,4-dien-1-yl)silane
CID 140852497
terbium;bis(1,3,5-tritert-butylbenzene)
CID 134902614
ethane;methane;1,3,5-tritert-butylbenzene
CID 144683024
cyclopenta-1,4-dien-1-yl-tris(3,5-ditert-butylphenyl)silane;titanium;trihydrochloride
CID 173474981
tris(3,5-ditert-butylphenyl)-(2-methyl-3H-inden-1-yl)silane
CID 173473387
1,3-ditert-butyl-5-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)benzene
CID 102260894
(3,5-ditert-butylphenyl)-(3,5-diethylphenyl)-(3,5-dimethylphenyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;titanium(4+);trichloride
CID 173473834
chloro-(3,5-ditert-butylphenyl)-(3,5-dimethylphenyl)-(4-trimethylsilylphenyl)silane
CID 88962756
(3-tert-butylphenyl)-tris(4-methylphenyl)silane
CID 140946146
chloro-(3,5-ditert-butylphenyl)-(3,5-dimethylphenyl)-(4-fluorophenyl)silane
CID 88962958
1,3-ditert-butyl-5-[2-(3,5-ditert-butylphenyl)ethenyl]benzene
CID 4625492

Frequently Asked Questions

What is the IUPAC name of tris(3,5-ditert-butylphenyl)-(3,5-dimethylcyclopenta-1,4-dien-1-yl)silane?
The IUPAC name of tris(3,5-ditert-butylphenyl)-(3,5-dimethylcyclopenta-1,4-dien-1-yl)silane (CID 173473768) is tris(3,5-ditert-butylphenyl)-(3,5-dimethylcyclopenta-1,4-dien-1-yl)silane.
What is the SMILES notation for tris(3,5-ditert-butylphenyl)-(3,5-dimethylcyclopenta-1,4-dien-1-yl)silane?
The canonical SMILES for tris(3,5-ditert-butylphenyl)-(3,5-dimethylcyclopenta-1,4-dien-1-yl)silane is CC1=CC(C)C=C1[Si](c1cc(C(C)(C)C)cc(C(C)(C)C)c1)(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of tris(3,5-ditert-butylphenyl)-(3,5-dimethylcyclopenta-1,4-dien-1-yl)silane?
The InChIKey is XSHRDLINRDMZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H72Si/c1-32-21-33(2)43(22-32)50(40-26-34(44(3,4)5)23-35(27-40)45(6,7)8,41-28-36(46(9,10)11)24-37(29-41)47(12,13)14)42-30-38(48(15,16)17)25-39(31-42)49(18,19)20/h21-32H,1-20H3.
What are the key properties of tris(3,5-ditert-butylphenyl)-(3,5-dimethylcyclopenta-1,4-dien-1-yl)silane?
tris(3,5-ditert-butylphenyl)-(3,5-dimethylcyclopenta-1,4-dien-1-yl)silane has a molecular weight of 689.20 g/mol, XLogP of 12.00, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3,5-ditert-butylphenyl)-(3,5-dimethylcyclopenta-1,4-dien-1-yl)silane is sourced from PubChem (CID 173473768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).