(3,5-dihexylphenyl)-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-dimethylsilane;titanium(4+);trichloride

C27H43Cl3SiTi — CID 173384390

IUPAC(3,5-dihexylphenyl)-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-dimethylsilane;titanium(4+);trichloride
SMILESCCCCCCc1cc(CCCCCC)cc([Si](C)(C)[c-]2c(C)ccc2C)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C27H43Si.3ClH.Ti/c1-7-9-11-13-15-24-19-25(16-14-12-10-8-2)21-26(20-24)28(5,6)27-22(3)17-18-23(27)4;;;;/h17-21H,7-16H2,1-6H3;3*1H;/q-1;;;;+4/p-3
InChIKeyCOPFSQNRQYHWSI-UHFFFAOYSA-K
MW549.95 g/mol
LogP-1.90
Rot. Bonds12

About (3,5-dihexylphenyl)-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-dimethylsilane;titanium(4+);trichloride

(3,5-dihexylphenyl)-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-dimethylsilane;titanium(4+);trichloride (PubChem CID 173384390) has the molecular formula C27H43Cl3SiTi and a molecular weight of 549.95 g/mol. Its IUPAC name is (3,5-dihexylphenyl)-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-dimethylsilane;titanium(4+);trichloride.

Molecular Properties

Compound Name(3,5-dihexylphenyl)-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-dimethylsilane;titanium(4+);trichloride
PubChem CID173384390
Molecular FormulaC27H43Cl3SiTi
Molecular Weight549.95 g/mol
Exact Mass548.17
IUPAC Name(3,5-dihexylphenyl)-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-dimethylsilane;titanium(4+);trichloride
SMILESCCCCCCc1cc(CCCCCC)cc([Si](C)(C)[c-]2c(C)ccc2C)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C27H43Si.3ClH.Ti/c1-7-9-11-13-15-24-19-25(16-14-12-10-8-2)21-26(20-24)28(5,6)27-22(3)17-18-23(27)4;;;;/h17-21H,7-16H2,1-6H3;3*1H;/q-1;;;;+4/p-3
InChIKeyCOPFSQNRQYHWSI-UHFFFAOYSA-K
XLogP-1.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.95
LogP ≤ 5-1.90
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

titanium(4+);tris(3,5-dihexylphenyl)-(2,3,5-trimethylcyclopenta-2,4-dien-1-yl)silane;trichloride
CID 161043758
(3,5-dioctylphenyl)-trimethylsilane
CID 156630407
1-butyl-3,5-di(tetradecyl)benzene
CID 91192270
titanium(4+);tris(3,5-dihexylphenyl)-(3-propan-2-ylcyclopenta-2,4-dien-1-yl)silane;trichloride
CID 160610557
1-methyl-3,5-di(pentadecyl)benzene
CID 58289216
(3,5-dihexylphenyl)-(2,3-dimethylcyclopenta-2,4-dien-1-yl)-dimethylsilane
CID 173383512
(3,5-dihexylphenyl)-(1,2-dihydroinden-2-id-1-yl)-dimethylsilane;titanium(4+);trichloride
CID 173384911
1-ethyl-3,5-di(tetradecyl)benzene
CID 91801932
1,3-didecyl-5-(3,5-didecylphenyl)benzene
CID 150677432
titanium(4+);tris(3,5-dihexylphenyl)-(2,4-dimethylcyclopenta-1,3-dien-1-yl)silane;trichloride
CID 173384640
1,3-di(tetradecyl)benzene
CID 91053224
(4-decylphenyl)-trimethylsilane
CID 69331769

Frequently Asked Questions

What is the IUPAC name of (3,5-dihexylphenyl)-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-dimethylsilane;titanium(4+);trichloride?
The IUPAC name of (3,5-dihexylphenyl)-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-dimethylsilane;titanium(4+);trichloride (CID 173384390) is (3,5-dihexylphenyl)-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-dimethylsilane;titanium(4+);trichloride.
What is the SMILES notation for (3,5-dihexylphenyl)-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-dimethylsilane;titanium(4+);trichloride?
The canonical SMILES for (3,5-dihexylphenyl)-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-dimethylsilane;titanium(4+);trichloride is CCCCCCc1cc(CCCCCC)cc([Si](C)(C)[c-]2c(C)ccc2C)c1.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of (3,5-dihexylphenyl)-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-dimethylsilane;titanium(4+);trichloride?
The InChIKey is COPFSQNRQYHWSI-UHFFFAOYSA-K. The full InChI is InChI=1S/C27H43Si.3ClH.Ti/c1-7-9-11-13-15-24-19-25(16-14-12-10-8-2)21-26(20-24)28(5,6)27-22(3)17-18-23(27)4;;;;/h17-21H,7-16H2,1-6H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of (3,5-dihexylphenyl)-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-dimethylsilane;titanium(4+);trichloride?
(3,5-dihexylphenyl)-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-dimethylsilane;titanium(4+);trichloride has a molecular weight of 549.95 g/mol, XLogP of -1.90, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dihexylphenyl)-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-dimethylsilane;titanium(4+);trichloride is sourced from PubChem (CID 173384390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).