(3,5-ditert-butylphenyl)-(3,5-diethylphenyl)-(3,5-dimethylphenyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;titanium(4+);trichloride

C40H53Cl3SiTi — CID 173473834

IUPAC(3,5-ditert-butylphenyl)-(3,5-diethylphenyl)-(3,5-dimethylphenyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;titanium(4+);trichloride
SMILESCCc1cc(CC)cc([Si](C2=CC[C-]=C2C(C)C)(c2cc(C)cc(C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C40H53Si.3ClH.Ti/c1-13-30-21-31(14-2)23-35(22-30)41(34-19-28(5)18-29(6)20-34,38-17-15-16-37(38)27(3)4)36-25-32(39(7,8)9)24-33(26-36)40(10,11)12;;;;/h17-27H,13-15H2,1-12H3;3*1H;/q-1;;;;+4/p-3
InChIKeyPXPFLXRTBYFUJC-UHFFFAOYSA-K
MW716.18 g/mol
LogP-0.24
Rot. Bonds7

About (3,5-ditert-butylphenyl)-(3,5-diethylphenyl)-(3,5-dimethylphenyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;titanium(4+);trichloride

(3,5-ditert-butylphenyl)-(3,5-diethylphenyl)-(3,5-dimethylphenyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;titanium(4+);trichloride (PubChem CID 173473834) has the molecular formula C40H53Cl3SiTi and a molecular weight of 716.18 g/mol. Its IUPAC name is (3,5-ditert-butylphenyl)-(3,5-diethylphenyl)-(3,5-dimethylphenyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;titanium(4+);trichloride.

Molecular Properties

Compound Name(3,5-ditert-butylphenyl)-(3,5-diethylphenyl)-(3,5-dimethylphenyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;titanium(4+);trichloride
PubChem CID173473834
Molecular FormulaC40H53Cl3SiTi
Molecular Weight716.18 g/mol
Exact Mass714.25
IUPAC Name(3,5-ditert-butylphenyl)-(3,5-diethylphenyl)-(3,5-dimethylphenyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;titanium(4+);trichloride
SMILESCCc1cc(CC)cc([Si](C2=CC[C-]=C2C(C)C)(c2cc(C)cc(C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C40H53Si.3ClH.Ti/c1-13-30-21-31(14-2)23-35(22-30)41(34-19-28(5)18-29(6)20-34,38-17-15-16-37(38)27(3)4)36-25-32(39(7,8)9)24-33(26-36)40(10,11)12;;;;/h17-27H,13-15H2,1-12H3;3*1H;/q-1;;;;+4/p-3
InChIKeyPXPFLXRTBYFUJC-UHFFFAOYSA-K
XLogP-0.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.18
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butylphenyl)-(3,5-diethylphenyl)-(3,5-dimethylphenyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;titanium(4+);trichloride?
The IUPAC name of (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) is (3,5-ditert-butylphenyl)-(3,5-diethylphenyl)-(3,5-dimethylphenyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;titanium(4+);trichloride.
What is the SMILES notation for (3,5-ditert-butylphenyl)-(3,5-diethylphenyl)-(3,5-dimethylphenyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;titanium(4+);trichloride?
The canonical SMILES for (3,5-ditert-butylphenyl)-(3,5-diethylphenyl)-(3,5-dimethylphenyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;titanium(4+);trichloride is CCc1cc(CC)cc([Si](C2=CC[C-]=C2C(C)C)(c2cc(C)cc(C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of (3,5-ditert-butylphenyl)-(3,5-diethylphenyl)-(3,5-dimethylphenyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;titanium(4+);trichloride?
The InChIKey is PXPFLXRTBYFUJC-UHFFFAOYSA-K. The full InChI is InChI=1S/C40H53Si.3ClH.Ti/c1-13-30-21-31(14-2)23-35(22-30)41(34-19-28(5)18-29(6)20-34,38-17-15-16-37(38)27(3)4)36-25-32(39(7,8)9)24-33(26-36)40(10,11)12;;;;/h17-27H,13-15H2,1-12H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of (3,5-ditert-butylphenyl)-(3,5-diethylphenyl)-(3,5-dimethylphenyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;titanium(4+);trichloride?
(3,5-ditert-butylphenyl)-(3,5-diethylphenyl)-(3,5-dimethylphenyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;titanium(4+);trichloride has a molecular weight of 716.18 g/mol, XLogP of -0.24, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butylphenyl)-(3,5-diethylphenyl)-(3,5-dimethylphenyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;titanium(4+);trichloride is sourced from PubChem (CID 173473834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).