titanium(4+);trimethyl-[3-methyl-5-[(4-methylphenyl)-phenyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silyl]phenyl]silane;trichloride

C32H39Cl3Si2Ti — CID 173474303

IUPACtitanium(4+);trimethyl-[3-methyl-5-[(4-methylphenyl)-phenyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silyl]phenyl]silane;trichloride
SMILESCC1=[C-]C(C)([Si](c2ccccc2)(c2ccc(C)cc2)c2cc(C)cc([Si](C)(C)C)c2)C(C)=C1C.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C32H39Si2.3ClH.Ti/c1-23-15-17-29(18-16-23)34(28-13-11-10-12-14-28,32(6)22-25(3)26(4)27(32)5)31-20-24(2)19-30(21-31)33(7,8)9;;;;/h10-21H,1-9H3;3*1H;/q-1;;;;+4/p-3
InChIKeyQXNWOCWEEQWFKM-UHFFFAOYSA-K
MW634.06 g/mol
LogP-2.81
Rot. Bonds5

About titanium(4+);trimethyl-[3-methyl-5-[(4-methylphenyl)-phenyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silyl]phenyl]silane;trichloride

titanium(4+);trimethyl-[3-methyl-5-[(4-methylphenyl)-phenyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silyl]phenyl]silane;trichloride (PubChem CID 173474303) has the molecular formula C32H39Cl3Si2Ti and a molecular weight of 634.06 g/mol. Its IUPAC name is titanium(4+);trimethyl-[3-methyl-5-[(4-methylphenyl)-phenyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silyl]phenyl]silane;trichloride.

Molecular Properties

Compound Nametitanium(4+);trimethyl-[3-methyl-5-[(4-methylphenyl)-phenyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silyl]phenyl]silane;trichloride
PubChem CID173474303
Molecular FormulaC32H39Cl3Si2Ti
Molecular Weight634.06 g/mol
Exact Mass632.11
IUPAC Nametitanium(4+);trimethyl-[3-methyl-5-[(4-methylphenyl)-phenyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silyl]phenyl]silane;trichloride
SMILESCC1=[C-]C(C)([Si](c2ccccc2)(c2ccc(C)cc2)c2cc(C)cc([Si](C)(C)C)c2)C(C)=C1C.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C32H39Si2.3ClH.Ti/c1-23-15-17-29(18-16-23)34(28-13-11-10-12-14-28,32(6)22-25(3)26(4)27(32)5)31-20-24(2)19-30(21-31)33(7,8)9;;;;/h10-21H,1-9H3;3*1H;/q-1;;;;+4/p-3
InChIKeyQXNWOCWEEQWFKM-UHFFFAOYSA-K
XLogP-2.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.06
LogP ≤ 5-2.81
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 titanium(4+);trimethyl-[3-methyl-5-[(4-methylphenyl)-phenyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silyl]phenyl]silane;trichloride?
The IUPAC name of titanium(4+);trimethyl-[3-methyl-5-[(4-methylphenyl)-phenyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silyl]phenyl]silane;trichloride (CID 173474303) is titanium(4+);trimethyl-[3-methyl-5-[(4-methylphenyl)-phenyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silyl]phenyl]silane;trichloride.
What is the SMILES notation for titanium(4+);trimethyl-[3-methyl-5-[(4-methylphenyl)-phenyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silyl]phenyl]silane;trichloride?
The canonical SMILES for titanium(4+);trimethyl-[3-methyl-5-[(4-methylphenyl)-phenyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silyl]phenyl]silane;trichloride is CC1=[C-]C(C)([Si](c2ccccc2)(c2ccc(C)cc2)c2cc(C)cc([Si](C)(C)C)c2)C(C)=C1C.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of titanium(4+);trimethyl-[3-methyl-5-[(4-methylphenyl)-phenyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silyl]phenyl]silane;trichloride?
The InChIKey is QXNWOCWEEQWFKM-UHFFFAOYSA-K. The full InChI is InChI=1S/C32H39Si2.3ClH.Ti/c1-23-15-17-29(18-16-23)34(28-13-11-10-12-14-28,32(6)22-25(3)26(4)27(32)5)31-20-24(2)19-30(21-31)33(7,8)9;;;;/h10-21H,1-9H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of titanium(4+);trimethyl-[3-methyl-5-[(4-methylphenyl)-phenyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silyl]phenyl]silane;trichloride?
titanium(4+);trimethyl-[3-methyl-5-[(4-methylphenyl)-phenyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silyl]phenyl]silane;trichloride has a molecular weight of 634.06 g/mol, XLogP of -2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for titanium(4+);trimethyl-[3-methyl-5-[(4-methylphenyl)-phenyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silyl]phenyl]silane;trichloride is sourced from PubChem (CID 173474303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).