2-methyl-3-[tris(3,5-dimethylphenyl)methyl]-1,2,7,7a-tetrahydroinden-3-ide;titanium(4+);trichloride

C35H39Cl3Ti — CID 157257314

IUPAC2-methyl-3-[tris(3,5-dimethylphenyl)methyl]-1,2,7,7a-tetrahydroinden-3-ide;titanium(4+);trichloride
SMILESCc1cc(C)cc(C(c2cc(C)cc(C)c2)(c2cc(C)cc(C)c2)[C-]2C3=CC=CCC3CC2C)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C35H39.3ClH.Ti/c1-22-12-23(2)16-30(15-22)35(31-17-24(3)13-25(4)18-31,32-19-26(5)14-27(6)20-32)34-28(7)21-29-10-8-9-11-33(29)34;;;;/h8-9,11-20,28-29H,10,21H2,1-7H3;3*1H;/q-1;;;;+4/p-3
InChIKeyVPCYIOYGKPAQEV-UHFFFAOYSA-K
MW613.92 g/mol
LogP-0.00
Rot. Bonds4

About 2-methyl-3-[tris(3,5-dimethylphenyl)methyl]-1,2,7,7a-tetrahydroinden-3-ide;titanium(4+);trichloride

2-methyl-3-[tris(3,5-dimethylphenyl)methyl]-1,2,7,7a-tetrahydroinden-3-ide;titanium(4+);trichloride (PubChem CID 157257314) has the molecular formula C35H39Cl3Ti and a molecular weight of 613.92 g/mol. Its IUPAC name is 2-methyl-3-[tris(3,5-dimethylphenyl)methyl]-1,2,7,7a-tetrahydroinden-3-ide;titanium(4+);trichloride.

Molecular Properties

Compound Name2-methyl-3-[tris(3,5-dimethylphenyl)methyl]-1,2,7,7a-tetrahydroinden-3-ide;titanium(4+);trichloride
PubChem CID157257314
Molecular FormulaC35H39Cl3Ti
Molecular Weight613.92 g/mol
Exact Mass612.16
IUPAC Name2-methyl-3-[tris(3,5-dimethylphenyl)methyl]-1,2,7,7a-tetrahydroinden-3-ide;titanium(4+);trichloride
SMILESCc1cc(C)cc(C(c2cc(C)cc(C)c2)(c2cc(C)cc(C)c2)[C-]2C3=CC=CCC3CC2C)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C35H39.3ClH.Ti/c1-22-12-23(2)16-30(15-22)35(31-17-24(3)13-25(4)18-31,32-19-26(5)14-27(6)20-32)34-28(7)21-29-10-8-9-11-33(29)34;;;;/h8-9,11-20,28-29H,10,21H2,1-7H3;3*1H;/q-1;;;;+4/p-3
InChIKeyVPCYIOYGKPAQEV-UHFFFAOYSA-K
XLogP-0.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.92
LogP ≤ 5-0.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

bis(2,3-dimethyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide
CID 158135805
2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3,5-dimethylphenyl)silane;titanium(4+);trichloride
CID 159960926
2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3,5-ditert-butylphenyl)silane;titanium(4+);trichloride
CID 157263207
3-(2,2-dimethyl-1,1-diphenylpropyl)-1,2,7,7a-tetrahydroinden-3-ide;titanium(4+);trichloride
CID 160652383
bis(3-methyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(2+)
CID 154115178
2,3,3a,4-tetrahydroinden-1-id-1-yl-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride
CID 162242567
2-methyl-2,3,3a,4-tetrahydroindol-1-ide
CID 19835384
1-(2,3,3a,4-tetrahydro-1H-inden-1-yl)ethane-1,2-diol;2-methylpropan-2-amine;titanium(2+);dichloride
CID 174427060
3-methyl-7,7a-dihydro-1H-indene
CID 90996575
methylcyclopentane;1,3,5-trimethylbenzene
CID 159091428
2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride
CID 159527380
(2-methyl-2,3,3a,4-tetrahydro-1H-inden-1-yl)-tris(3-methylphenyl)silane
CID 140588913

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[tris(3,5-dimethylphenyl)methyl]-1,2,7,7a-tetrahydroinden-3-ide;titanium(4+);trichloride?
The IUPAC name of 2-methyl-3-[tris(3,5-dimethylphenyl)methyl]-1,2,7,7a-tetrahydroinden-3-ide;titanium(4+);trichloride (CID 157257314) is 2-methyl-3-[tris(3,5-dimethylphenyl)methyl]-1,2,7,7a-tetrahydroinden-3-ide;titanium(4+);trichloride.
What is the SMILES notation for 2-methyl-3-[tris(3,5-dimethylphenyl)methyl]-1,2,7,7a-tetrahydroinden-3-ide;titanium(4+);trichloride?
The canonical SMILES for 2-methyl-3-[tris(3,5-dimethylphenyl)methyl]-1,2,7,7a-tetrahydroinden-3-ide;titanium(4+);trichloride is Cc1cc(C)cc(C(c2cc(C)cc(C)c2)(c2cc(C)cc(C)c2)[C-]2C3=CC=CCC3CC2C)c1.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of 2-methyl-3-[tris(3,5-dimethylphenyl)methyl]-1,2,7,7a-tetrahydroinden-3-ide;titanium(4+);trichloride?
The InChIKey is VPCYIOYGKPAQEV-UHFFFAOYSA-K. The full InChI is InChI=1S/C35H39.3ClH.Ti/c1-22-12-23(2)16-30(15-22)35(31-17-24(3)13-25(4)18-31,32-19-26(5)14-27(6)20-32)34-28(7)21-29-10-8-9-11-33(29)34;;;;/h8-9,11-20,28-29H,10,21H2,1-7H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of 2-methyl-3-[tris(3,5-dimethylphenyl)methyl]-1,2,7,7a-tetrahydroinden-3-ide;titanium(4+);trichloride?
2-methyl-3-[tris(3,5-dimethylphenyl)methyl]-1,2,7,7a-tetrahydroinden-3-ide;titanium(4+);trichloride has a molecular weight of 613.92 g/mol, XLogP of -0.00, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[tris(3,5-dimethylphenyl)methyl]-1,2,7,7a-tetrahydroinden-3-ide;titanium(4+);trichloride is sourced from PubChem (CID 157257314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).