tris(3,5-ditert-butylphenyl)-(2,5-dimethylcyclopenta-2,4-dien-1-yl)silane

C49H72Si — CID 140852497

IUPACtris(3,5-ditert-butylphenyl)-(2,5-dimethylcyclopenta-2,4-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/c1-32-21-22-33(2)43(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/h21-31,43H,1-20H3
InChIKeyHALCEKHIKLCKJI-UHFFFAOYSA-N
MW689.20 g/mol
LogP12.22
Rot. Bonds4

About tris(3,5-ditert-butylphenyl)-(2,5-dimethylcyclopenta-2,4-dien-1-yl)silane

tris(3,5-ditert-butylphenyl)-(2,5-dimethylcyclopenta-2,4-dien-1-yl)silane (PubChem CID 140852497) has the molecular formula C49H72Si and a molecular weight of 689.20 g/mol. Its IUPAC name is tris(3,5-ditert-butylphenyl)-(2,5-dimethylcyclopenta-2,4-dien-1-yl)silane.

Molecular Properties

Compound Nametris(3,5-ditert-butylphenyl)-(2,5-dimethylcyclopenta-2,4-dien-1-yl)silane
PubChem CID140852497
Molecular FormulaC49H72Si
Molecular Weight689.20 g/mol
Exact Mass688.54
IUPAC Nametris(3,5-ditert-butylphenyl)-(2,5-dimethylcyclopenta-2,4-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/c1-32-21-22-33(2)43(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/h21-31,43H,1-20H3
InChIKeyHALCEKHIKLCKJI-UHFFFAOYSA-N
XLogP12.22
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 ≤ 512.22
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

terbium;bis(1,3,5-tritert-butylbenzene)
CID 134902614
ethane;methane;1,3,5-tritert-butylbenzene
CID 144683024
tris(3,5-ditert-butylphenyl)-(3,5-dimethylcyclopenta-1,4-dien-1-yl)silane
CID 173473768
trichlorotitanium(1+);tris(3,5-ditert-butylphenyl)-(1,9-dihydrofluoren-1-id-9-yl)silane
CID 88592905
1,3-ditert-butyl-5-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)benzene
CID 102260894
1,3-ditert-butyl-5-(2-methylbutan-2-yl)benzene
CID 123729518
2,3,3a,7a-tetrahydro-1H-inden-2-id-1-yl-tris(3,5-ditert-butylphenyl)silane;titanium(4+);trichloride
CID 173384971
diiodopalladium;bis(tris(3,5-ditert-butylphenyl)phosphanium)
CID 153412297
[2,5-bis(3,5-ditert-butylphenyl)cyclopenta-2,4-dien-1-yl]stibane
CID 177442086
chloro-(3,5-ditert-butylphenyl)-(3,5-dimethylphenyl)-(4-trimethylsilylphenyl)silane
CID 88962756
(3,5-ditert-butylphenyl)-(3,5-diethylphenyl)-(3,5-dimethylphenyl)-(2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silane
CID 173473434
2,3-bis(4-tert-butyl-2,6-dimethylphenyl)cycloprop-2-en-1-one
CID 164518953

Frequently Asked Questions

What is the IUPAC name of tris(3,5-ditert-butylphenyl)-(2,5-dimethylcyclopenta-2,4-dien-1-yl)silane?
The IUPAC name of tris(3,5-ditert-butylphenyl)-(2,5-dimethylcyclopenta-2,4-dien-1-yl)silane (CID 140852497) is tris(3,5-ditert-butylphenyl)-(2,5-dimethylcyclopenta-2,4-dien-1-yl)silane.
What is the SMILES notation for tris(3,5-ditert-butylphenyl)-(2,5-dimethylcyclopenta-2,4-dien-1-yl)silane?
The canonical SMILES for tris(3,5-ditert-butylphenyl)-(2,5-dimethylcyclopenta-2,4-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)-(2,5-dimethylcyclopenta-2,4-dien-1-yl)silane?
The InChIKey is HALCEKHIKLCKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H72Si/c1-32-21-22-33(2)43(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/h21-31,43H,1-20H3.
What are the key properties of tris(3,5-ditert-butylphenyl)-(2,5-dimethylcyclopenta-2,4-dien-1-yl)silane?
tris(3,5-ditert-butylphenyl)-(2,5-dimethylcyclopenta-2,4-dien-1-yl)silane has a molecular weight of 689.20 g/mol, XLogP of 12.22, 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)-(2,5-dimethylcyclopenta-2,4-dien-1-yl)silane is sourced from PubChem (CID 140852497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).