titanium(4+);tris(4-methyl-3-phenylphenyl)-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride

C48H45Cl3SiTi — CID 173474489

IUPACtitanium(4+);tris(4-methyl-3-phenylphenyl)-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride
SMILESCc1ccc([Si](c2ccc(C)c(-c3ccccc3)c2)(c2ccc(C)c(-c3ccccc3)c2)[c-]2c(C)c(C)c(C)c2C)cc1-c1ccccc1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C48H45Si.3ClH.Ti/c1-32-23-26-42(29-45(32)39-17-11-8-12-18-39)49(48-37(6)35(4)36(5)38(48)7,43-27-24-33(2)46(30-43)40-19-13-9-14-20-40)44-28-25-34(3)47(31-44)41-21-15-10-16-22-41;;;;/h8-31H,1-7H3;3*1H;/q-1;;;;+4/p-3
InChIKeyUWSRRRDRDNRAQP-UHFFFAOYSA-K
MW804.20 g/mol
LogP0.95
Rot. Bonds7

About titanium(4+);tris(4-methyl-3-phenylphenyl)-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride

titanium(4+);tris(4-methyl-3-phenylphenyl)-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride (PubChem CID 173474489) has the molecular formula C48H45Cl3SiTi and a molecular weight of 804.20 g/mol. Its IUPAC name is titanium(4+);tris(4-methyl-3-phenylphenyl)-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride.

Molecular Properties

Compound Nametitanium(4+);tris(4-methyl-3-phenylphenyl)-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride
PubChem CID173474489
Molecular FormulaC48H45Cl3SiTi
Molecular Weight804.20 g/mol
Exact Mass802.18
IUPAC Nametitanium(4+);tris(4-methyl-3-phenylphenyl)-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride
SMILESCc1ccc([Si](c2ccc(C)c(-c3ccccc3)c2)(c2ccc(C)c(-c3ccccc3)c2)[c-]2c(C)c(C)c(C)c2C)cc1-c1ccccc1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C48H45Si.3ClH.Ti/c1-32-23-26-42(29-45(32)39-17-11-8-12-18-39)49(48-37(6)35(4)36(5)38(48)7,43-27-24-33(2)46(30-43)40-19-13-9-14-20-40)44-28-25-34(3)47(31-44)41-21-15-10-16-22-41;;;;/h8-31H,1-7H3;3*1H;/q-1;;;;+4/p-3
InChIKeyUWSRRRDRDNRAQP-UHFFFAOYSA-K
XLogP0.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500804.20
LogP ≤ 50.95
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'}

Analyze titanium(4+);tris(4-methyl-3-phenylphenyl)-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of titanium(4+);tris(4-methyl-3-phenylphenyl)-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride?
The IUPAC name of titanium(4+);tris(4-methyl-3-phenylphenyl)-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride (CID 173474489) is titanium(4+);tris(4-methyl-3-phenylphenyl)-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride.
What is the SMILES notation for titanium(4+);tris(4-methyl-3-phenylphenyl)-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride?
The canonical SMILES for titanium(4+);tris(4-methyl-3-phenylphenyl)-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride is Cc1ccc([Si](c2ccc(C)c(-c3ccccc3)c2)(c2ccc(C)c(-c3ccccc3)c2)[c-]2c(C)c(C)c(C)c2C)cc1-c1ccccc1.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of titanium(4+);tris(4-methyl-3-phenylphenyl)-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride?
The InChIKey is UWSRRRDRDNRAQP-UHFFFAOYSA-K. The full InChI is InChI=1S/C48H45Si.3ClH.Ti/c1-32-23-26-42(29-45(32)39-17-11-8-12-18-39)49(48-37(6)35(4)36(5)38(48)7,43-27-24-33(2)46(30-43)40-19-13-9-14-20-40)44-28-25-34(3)47(31-44)41-21-15-10-16-22-41;;;;/h8-31H,1-7H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of titanium(4+);tris(4-methyl-3-phenylphenyl)-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride?
titanium(4+);tris(4-methyl-3-phenylphenyl)-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride has a molecular weight of 804.20 g/mol, XLogP of 0.95, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for titanium(4+);tris(4-methyl-3-phenylphenyl)-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride is sourced from PubChem (CID 173474489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).