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

C39H51Cl3O9SiTi — CID 173474278

IUPAC(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)-tris(3,4,5-trimethoxy-2-methylphenyl)silane;titanium(4+);trichloride
SMILESCOc1cc([Si](c2cc(OC)c(OC)c(OC)c2C)(c2cc(OC)c(OC)c(OC)c2C)C2(C)[C-]=C(C)C(C)=C2C)c(C)c(OC)c1OC.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C39H51O9Si.3ClH.Ti/c1-21-20-39(7,26(6)22(21)2)49(30-17-27(40-8)36(46-14)33(43-11)23(30)3,31-18-28(41-9)37(47-15)34(44-12)24(31)4)32-19-29(42-10)38(48-16)35(45-13)25(32)5;;;;/h17-19H,1-16H3;3*1H;/q-1;;;;+4/p-3
InChIKeyVVTWNQXJBSCUNF-UHFFFAOYSA-K
MW846.14 g/mol
LogP-2.97
Rot. Bonds13

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

(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)-tris(3,4,5-trimethoxy-2-methylphenyl)silane;titanium(4+);trichloride (PubChem CID 173474278) has the molecular formula C39H51Cl3O9SiTi and a molecular weight of 846.14 g/mol. Its IUPAC name is (1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)-tris(3,4,5-trimethoxy-2-methylphenyl)silane;titanium(4+);trichloride.

Molecular Properties

Compound Name(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)-tris(3,4,5-trimethoxy-2-methylphenyl)silane;titanium(4+);trichloride
PubChem CID173474278
Molecular FormulaC39H51Cl3O9SiTi
Molecular Weight846.14 g/mol
Exact Mass844.18
IUPAC Name(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)-tris(3,4,5-trimethoxy-2-methylphenyl)silane;titanium(4+);trichloride
SMILESCOc1cc([Si](c2cc(OC)c(OC)c(OC)c2C)(c2cc(OC)c(OC)c(OC)c2C)C2(C)[C-]=C(C)C(C)=C2C)c(C)c(OC)c1OC.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C39H51O9Si.3ClH.Ti/c1-21-20-39(7,26(6)22(21)2)49(30-17-27(40-8)36(46-14)33(43-11)23(30)3,31-18-28(41-9)37(47-15)34(44-12)24(31)4)32-19-29(42-10)38(48-16)35(45-13)25(32)5;;;;/h17-19H,1-16H3;3*1H;/q-1;;;;+4/p-3
InChIKeyVVTWNQXJBSCUNF-UHFFFAOYSA-K
XLogP-2.97
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500846.14
LogP ≤ 5-2.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 (1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)-tris(3,4,5-trimethoxy-2-methylphenyl)silane;titanium(4+);trichloride?
The IUPAC name of (1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)-tris(3,4,5-trimethoxy-2-methylphenyl)silane;titanium(4+);trichloride (CID 173474278) is (1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)-tris(3,4,5-trimethoxy-2-methylphenyl)silane;titanium(4+);trichloride.
What is the SMILES notation for (1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)-tris(3,4,5-trimethoxy-2-methylphenyl)silane;titanium(4+);trichloride?
The canonical SMILES for (1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)-tris(3,4,5-trimethoxy-2-methylphenyl)silane;titanium(4+);trichloride is COc1cc([Si](c2cc(OC)c(OC)c(OC)c2C)(c2cc(OC)c(OC)c(OC)c2C)C2(C)[C-]=C(C)C(C)=C2C)c(C)c(OC)c1OC.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of (1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)-tris(3,4,5-trimethoxy-2-methylphenyl)silane;titanium(4+);trichloride?
The InChIKey is VVTWNQXJBSCUNF-UHFFFAOYSA-K. The full InChI is InChI=1S/C39H51O9Si.3ClH.Ti/c1-21-20-39(7,26(6)22(21)2)49(30-17-27(40-8)36(46-14)33(43-11)23(30)3,31-18-28(41-9)37(47-15)34(44-12)24(31)4)32-19-29(42-10)38(48-16)35(45-13)25(32)5;;;;/h17-19H,1-16H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of (1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)-tris(3,4,5-trimethoxy-2-methylphenyl)silane;titanium(4+);trichloride?
(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)-tris(3,4,5-trimethoxy-2-methylphenyl)silane;titanium(4+);trichloride has a molecular weight of 846.14 g/mol, XLogP of -2.97, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)-tris(3,4,5-trimethoxy-2-methylphenyl)silane;titanium(4+);trichloride is sourced from PubChem (CID 173474278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).