2-[bis[2,6-bis(dimethylamino)-4-methylphenyl]-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silyl]-1-N,1-N,3-N,3-N,5-pentamethylbenzene-1,3-diamine;titanium(4+);trichloride

C42H63Cl3N6SiTi — CID 158211048

IUPAC2-[bis[2,6-bis(dimethylamino)-4-methylphenyl]-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silyl]-1-N,1-N,3-N,3-N,5-pentamethylbenzene-1,3-diamine;titanium(4+);trichloride
SMILESCc1cc(N(C)C)c([Si](c2c(N(C)C)cc(C)cc2N(C)C)(c2c(N(C)C)cc(C)cc2N(C)C)c2c(C)c(C)c(C)[c-]2C)c(N(C)C)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C42H63N6Si.3ClH.Ti/c1-26-20-33(43(8)9)40(34(21-26)44(10)11)49(39-31(6)29(4)30(5)32(39)7,41-35(45(12)13)22-27(2)23-36(41)46(14)15)42-37(47(16)17)24-28(3)25-38(42)48(18)19;;;;/h20-25H,1-19H3;3*1H;/q-1;;;;+4/p-3
InChIKeyDAPXERBTQOMFJO-UHFFFAOYSA-K
MW834.32 g/mol
LogP-3.65
Rot. Bonds10

About 2-[bis[2,6-bis(dimethylamino)-4-methylphenyl]-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silyl]-1-N,1-N,3-N,3-N,5-pentamethylbenzene-1,3-diamine;titanium(4+);trichloride

2-[bis[2,6-bis(dimethylamino)-4-methylphenyl]-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silyl]-1-N,1-N,3-N,3-N,5-pentamethylbenzene-1,3-diamine;titanium(4+);trichloride (PubChem CID 158211048) has the molecular formula C42H63Cl3N6SiTi and a molecular weight of 834.32 g/mol. Its IUPAC name is 2-[bis[2,6-bis(dimethylamino)-4-methylphenyl]-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silyl]-1-N,1-N,3-N,3-N,5-pentamethylbenzene-1,3-diamine;titanium(4+);trichloride.

Molecular Properties

Compound Name2-[bis[2,6-bis(dimethylamino)-4-methylphenyl]-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silyl]-1-N,1-N,3-N,3-N,5-pentamethylbenzene-1,3-diamine;titanium(4+);trichloride
PubChem CID158211048
Molecular FormulaC42H63Cl3N6SiTi
Molecular Weight834.32 g/mol
Exact Mass832.34
IUPAC Name2-[bis[2,6-bis(dimethylamino)-4-methylphenyl]-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silyl]-1-N,1-N,3-N,3-N,5-pentamethylbenzene-1,3-diamine;titanium(4+);trichloride
SMILESCc1cc(N(C)C)c([Si](c2c(N(C)C)cc(C)cc2N(C)C)(c2c(N(C)C)cc(C)cc2N(C)C)c2c(C)c(C)c(C)[c-]2C)c(N(C)C)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C42H63N6Si.3ClH.Ti/c1-26-20-33(43(8)9)40(34(21-26)44(10)11)49(39-31(6)29(4)30(5)32(39)7,41-35(45(12)13)22-27(2)23-36(41)46(14)15)42-37(47(16)17)24-28(3)25-38(42)48(18)19;;;;/h20-25H,1-19H3;3*1H;/q-1;;;;+4/p-3
InChIKeyDAPXERBTQOMFJO-UHFFFAOYSA-K
XLogP-3.65
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500834.32
LogP ≤ 5-3.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[bis[2,6-bis(dimethylamino)-4-methylphenyl]-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silyl]-1-N,1-N,3-N,3-N,5-pentamethylbenzene-1,3-diamine;titanium(4+);trichloride?
The IUPAC name of 2-[bis[2,6-bis(dimethylamino)-4-methylphenyl]-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silyl]-1-N,1-N,3-N,3-N,5-pentamethylbenzene-1,3-diamine;titanium(4+);trichloride (CID 158211048) is 2-[bis[2,6-bis(dimethylamino)-4-methylphenyl]-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silyl]-1-N,1-N,3-N,3-N,5-pentamethylbenzene-1,3-diamine;titanium(4+);trichloride.
What is the SMILES notation for 2-[bis[2,6-bis(dimethylamino)-4-methylphenyl]-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silyl]-1-N,1-N,3-N,3-N,5-pentamethylbenzene-1,3-diamine;titanium(4+);trichloride?
The canonical SMILES for 2-[bis[2,6-bis(dimethylamino)-4-methylphenyl]-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silyl]-1-N,1-N,3-N,3-N,5-pentamethylbenzene-1,3-diamine;titanium(4+);trichloride is Cc1cc(N(C)C)c([Si](c2c(N(C)C)cc(C)cc2N(C)C)(c2c(N(C)C)cc(C)cc2N(C)C)c2c(C)c(C)c(C)[c-]2C)c(N(C)C)c1.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of 2-[bis[2,6-bis(dimethylamino)-4-methylphenyl]-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silyl]-1-N,1-N,3-N,3-N,5-pentamethylbenzene-1,3-diamine;titanium(4+);trichloride?
The InChIKey is DAPXERBTQOMFJO-UHFFFAOYSA-K. The full InChI is InChI=1S/C42H63N6Si.3ClH.Ti/c1-26-20-33(43(8)9)40(34(21-26)44(10)11)49(39-31(6)29(4)30(5)32(39)7,41-35(45(12)13)22-27(2)23-36(41)46(14)15)42-37(47(16)17)24-28(3)25-38(42)48(18)19;;;;/h20-25H,1-19H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of 2-[bis[2,6-bis(dimethylamino)-4-methylphenyl]-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silyl]-1-N,1-N,3-N,3-N,5-pentamethylbenzene-1,3-diamine;titanium(4+);trichloride?
2-[bis[2,6-bis(dimethylamino)-4-methylphenyl]-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silyl]-1-N,1-N,3-N,3-N,5-pentamethylbenzene-1,3-diamine;titanium(4+);trichloride has a molecular weight of 834.32 g/mol, XLogP of -3.65, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2,6-bis(dimethylamino)-4-methylphenyl]-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silyl]-1-N,1-N,3-N,3-N,5-pentamethylbenzene-1,3-diamine;titanium(4+);trichloride is sourced from PubChem (CID 158211048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).