titanium(4+);tris[3,4-dimethyl-2,5,6-tris(trimethylsilyl)phenyl]-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride

C60H111Cl3Si10Ti — CID 173474243

IUPACtitanium(4+);tris[3,4-dimethyl-2,5,6-tris(trimethylsilyl)phenyl]-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride
SMILESCC1=[C-]C(C)([Si](c2c([Si](C)(C)C)c(C)c(C)c([Si](C)(C)C)c2[Si](C)(C)C)(c2c([Si](C)(C)C)c(C)c(C)c([Si](C)(C)C)c2[Si](C)(C)C)c2c([Si](C)(C)C)c(C)c(C)c([Si](C)(C)C)c2[Si](C)(C)C)C(C)=C1C.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C60H111Si10.3ClH.Ti/c1-39-38-60(10,47(9)40(39)2)70(57-51(64(20,21)22)44(6)41(3)48(61(11,12)13)54(57)67(29,30)31,58-52(65(23,24)25)45(7)42(4)49(62(14,15)16)55(58)68(32,33)34)59-53(66(26,27)28)46(8)43(5)50(63(17,18)19)56(59)69(35,36)37;;;;/h1-37H3;3*1H;/q-1;;;;+4/p-3
InChIKeyTYFCVSZMZANAMJ-UHFFFAOYSA-K
MW1267.63 g/mol
LogP2.78
Rot. Bonds13

About titanium(4+);tris[3,4-dimethyl-2,5,6-tris(trimethylsilyl)phenyl]-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride

titanium(4+);tris[3,4-dimethyl-2,5,6-tris(trimethylsilyl)phenyl]-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride (PubChem CID 173474243) has the molecular formula C60H111Cl3Si10Ti and a molecular weight of 1267.63 g/mol. Its IUPAC name is titanium(4+);tris[3,4-dimethyl-2,5,6-tris(trimethylsilyl)phenyl]-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride.

Molecular Properties

Compound Nametitanium(4+);tris[3,4-dimethyl-2,5,6-tris(trimethylsilyl)phenyl]-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride
PubChem CID173474243
Molecular FormulaC60H111Cl3Si10Ti
Molecular Weight1267.63 g/mol
Exact Mass1264.49
IUPAC Nametitanium(4+);tris[3,4-dimethyl-2,5,6-tris(trimethylsilyl)phenyl]-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride
SMILESCC1=[C-]C(C)([Si](c2c([Si](C)(C)C)c(C)c(C)c([Si](C)(C)C)c2[Si](C)(C)C)(c2c([Si](C)(C)C)c(C)c(C)c([Si](C)(C)C)c2[Si](C)(C)C)c2c([Si](C)(C)C)c(C)c(C)c([Si](C)(C)C)c2[Si](C)(C)C)C(C)=C1C.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C60H111Si10.3ClH.Ti/c1-39-38-60(10,47(9)40(39)2)70(57-51(64(20,21)22)44(6)41(3)48(61(11,12)13)54(57)67(29,30)31,58-52(65(23,24)25)45(7)42(4)49(62(14,15)16)55(58)68(32,33)34)59-53(66(26,27)28)46(8)43(5)50(63(17,18)19)56(59)69(35,36)37;;;;/h1-37H3;3*1H;/q-1;;;;+4/p-3
InChIKeyTYFCVSZMZANAMJ-UHFFFAOYSA-K
XLogP2.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms74
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001267.63
LogP ≤ 52.78
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+);tris[3,4-dimethyl-2,5,6-tris(trimethylsilyl)phenyl]-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride?
The IUPAC name of titanium(4+);tris[3,4-dimethyl-2,5,6-tris(trimethylsilyl)phenyl]-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride (CID 173474243) is titanium(4+);tris[3,4-dimethyl-2,5,6-tris(trimethylsilyl)phenyl]-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride.
What is the SMILES notation for titanium(4+);tris[3,4-dimethyl-2,5,6-tris(trimethylsilyl)phenyl]-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride?
The canonical SMILES for titanium(4+);tris[3,4-dimethyl-2,5,6-tris(trimethylsilyl)phenyl]-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride is CC1=[C-]C(C)([Si](c2c([Si](C)(C)C)c(C)c(C)c([Si](C)(C)C)c2[Si](C)(C)C)(c2c([Si](C)(C)C)c(C)c(C)c([Si](C)(C)C)c2[Si](C)(C)C)c2c([Si](C)(C)C)c(C)c(C)c([Si](C)(C)C)c2[Si](C)(C)C)C(C)=C1C.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of titanium(4+);tris[3,4-dimethyl-2,5,6-tris(trimethylsilyl)phenyl]-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride?
The InChIKey is TYFCVSZMZANAMJ-UHFFFAOYSA-K. The full InChI is InChI=1S/C60H111Si10.3ClH.Ti/c1-39-38-60(10,47(9)40(39)2)70(57-51(64(20,21)22)44(6)41(3)48(61(11,12)13)54(57)67(29,30)31,58-52(65(23,24)25)45(7)42(4)49(62(14,15)16)55(58)68(32,33)34)59-53(66(26,27)28)46(8)43(5)50(63(17,18)19)56(59)69(35,36)37;;;;/h1-37H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of titanium(4+);tris[3,4-dimethyl-2,5,6-tris(trimethylsilyl)phenyl]-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride?
titanium(4+);tris[3,4-dimethyl-2,5,6-tris(trimethylsilyl)phenyl]-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride has a molecular weight of 1267.63 g/mol, XLogP of 2.78, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for titanium(4+);tris[3,4-dimethyl-2,5,6-tris(trimethylsilyl)phenyl]-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride is sourced from PubChem (CID 173474243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).