(3,5-dihexylphenyl)-dimethyl-(2-methyl-2,3,3a,7a-tetrahydro-1H-inden-3-id-1-yl)silane;titanium(4+);trichloride

C30H47Cl3SiTi — CID 173383480

IUPAC(3,5-dihexylphenyl)-dimethyl-(2-methyl-2,3,3a,7a-tetrahydro-1H-inden-3-id-1-yl)silane;titanium(4+);trichloride
SMILESCCCCCCc1cc(CCCCCC)cc([Si](C)(C)C2C(C)[CH-]C3C=CC=CC32)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C30H47Si.3ClH.Ti/c1-6-8-10-12-16-25-21-26(17-13-11-9-7-2)23-28(22-25)31(4,5)30-24(3)20-27-18-14-15-19-29(27)30;;;;/h14-15,18-24,27,29-30H,6-13,16-17H2,1-5H3;3*1H;/q-1;;;;+4/p-3
InChIKeyUEBPEINNOTYLSO-UHFFFAOYSA-K
MW590.02 g/mol
LogP-0.56
Rot. Bonds12

About (3,5-dihexylphenyl)-dimethyl-(2-methyl-2,3,3a,7a-tetrahydro-1H-inden-3-id-1-yl)silane;titanium(4+);trichloride

(3,5-dihexylphenyl)-dimethyl-(2-methyl-2,3,3a,7a-tetrahydro-1H-inden-3-id-1-yl)silane;titanium(4+);trichloride (PubChem CID 173383480) has the molecular formula C30H47Cl3SiTi and a molecular weight of 590.02 g/mol. Its IUPAC name is (3,5-dihexylphenyl)-dimethyl-(2-methyl-2,3,3a,7a-tetrahydro-1H-inden-3-id-1-yl)silane;titanium(4+);trichloride.

Molecular Properties

Compound Name(3,5-dihexylphenyl)-dimethyl-(2-methyl-2,3,3a,7a-tetrahydro-1H-inden-3-id-1-yl)silane;titanium(4+);trichloride
PubChem CID173383480
Molecular FormulaC30H47Cl3SiTi
Molecular Weight590.02 g/mol
Exact Mass588.20
IUPAC Name(3,5-dihexylphenyl)-dimethyl-(2-methyl-2,3,3a,7a-tetrahydro-1H-inden-3-id-1-yl)silane;titanium(4+);trichloride
SMILESCCCCCCc1cc(CCCCCC)cc([Si](C)(C)C2C(C)[CH-]C3C=CC=CC32)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C30H47Si.3ClH.Ti/c1-6-8-10-12-16-25-21-26(17-13-11-9-7-2)23-28(22-25)31(4,5)30-24(3)20-27-18-14-15-19-29(27)30;;;;/h14-15,18-24,27,29-30H,6-13,16-17H2,1-5H3;3*1H;/q-1;;;;+4/p-3
InChIKeyUEBPEINNOTYLSO-UHFFFAOYSA-K
XLogP-0.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.02
LogP ≤ 5-0.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl-(3,5-dihexylphenyl)-dimethylsilane
CID 173383793
(3,5-dioctylphenyl)-trimethylsilane
CID 156630407
(2-butylcyclopenta-2,4-dien-1-yl)-(3,5-dihexylphenyl)-dimethylsilane
CID 173383564
(3,5-dihexylphenyl)-(2,3-dimethylcyclopenta-2,4-dien-1-yl)-dimethylsilane
CID 173383512
1-butyl-3,5-di(tetradecyl)benzene
CID 91192270
(3,5-dihexylphenyl)-(1,2-dihydroinden-2-id-1-yl)-dimethylsilane;titanium(4+);trichloride
CID 173384911
(3,5-dihexylphenyl)-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-dimethylsilane;titanium(4+);trichloride
CID 173384390
1-methyl-3,5-di(pentadecyl)benzene
CID 58289216
titanium(4+);tris(3,5-dihexylphenyl)-(2,3,5-trimethylcyclopenta-2,4-dien-1-yl)silane;trichloride
CID 161043758
1-ethyl-3,5-di(tetradecyl)benzene
CID 91801932
1,3-didecyl-5-(3,5-didecylphenyl)benzene
CID 150677432
1,3,5-tris[(E)-2-(3,5-dihexylphenyl)ethenyl]benzene
CID 101355748

Frequently Asked Questions

What is the IUPAC name of (3,5-dihexylphenyl)-dimethyl-(2-methyl-2,3,3a,7a-tetrahydro-1H-inden-3-id-1-yl)silane;titanium(4+);trichloride?
The IUPAC name of (3,5-dihexylphenyl)-dimethyl-(2-methyl-2,3,3a,7a-tetrahydro-1H-inden-3-id-1-yl)silane;titanium(4+);trichloride (CID 173383480) is (3,5-dihexylphenyl)-dimethyl-(2-methyl-2,3,3a,7a-tetrahydro-1H-inden-3-id-1-yl)silane;titanium(4+);trichloride.
What is the SMILES notation for (3,5-dihexylphenyl)-dimethyl-(2-methyl-2,3,3a,7a-tetrahydro-1H-inden-3-id-1-yl)silane;titanium(4+);trichloride?
The canonical SMILES for (3,5-dihexylphenyl)-dimethyl-(2-methyl-2,3,3a,7a-tetrahydro-1H-inden-3-id-1-yl)silane;titanium(4+);trichloride is CCCCCCc1cc(CCCCCC)cc([Si](C)(C)C2C(C)[CH-]C3C=CC=CC32)c1.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of (3,5-dihexylphenyl)-dimethyl-(2-methyl-2,3,3a,7a-tetrahydro-1H-inden-3-id-1-yl)silane;titanium(4+);trichloride?
The InChIKey is UEBPEINNOTYLSO-UHFFFAOYSA-K. The full InChI is InChI=1S/C30H47Si.3ClH.Ti/c1-6-8-10-12-16-25-21-26(17-13-11-9-7-2)23-28(22-25)31(4,5)30-24(3)20-27-18-14-15-19-29(27)30;;;;/h14-15,18-24,27,29-30H,6-13,16-17H2,1-5H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of (3,5-dihexylphenyl)-dimethyl-(2-methyl-2,3,3a,7a-tetrahydro-1H-inden-3-id-1-yl)silane;titanium(4+);trichloride?
(3,5-dihexylphenyl)-dimethyl-(2-methyl-2,3,3a,7a-tetrahydro-1H-inden-3-id-1-yl)silane;titanium(4+);trichloride has a molecular weight of 590.02 g/mol, XLogP of -0.56, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dihexylphenyl)-dimethyl-(2-methyl-2,3,3a,7a-tetrahydro-1H-inden-3-id-1-yl)silane;titanium(4+);trichloride is sourced from PubChem (CID 173383480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).