(4-pentyl-3-phenylcyclopenta-1,3-dien-1-yl)-phenylsilane;titanium(4+);trichloride

C22H25Cl3SiTi — CID 173384714

IUPAC(4-pentyl-3-phenylcyclopenta-1,3-dien-1-yl)-phenylsilane;titanium(4+);trichloride
SMILESCCCCCC1=C(c2ccccc2)[C-]=C([SiH2]c2ccccc2)C1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C22H25Si.3ClH.Ti/c1-2-3-6-13-19-16-21(23-20-14-9-5-10-15-20)17-22(19)18-11-7-4-8-12-18;;;;/h4-5,7-12,14-15H,2-3,6,13,16,23H2,1H3;3*1H;/q-1;;;;+4/p-3
InChIKeyWATMSSJRCWRNPL-UHFFFAOYSA-K
MW471.75 g/mol
LogP-4.38
Rot. Bonds7

About (4-pentyl-3-phenylcyclopenta-1,3-dien-1-yl)-phenylsilane;titanium(4+);trichloride

(4-pentyl-3-phenylcyclopenta-1,3-dien-1-yl)-phenylsilane;titanium(4+);trichloride (PubChem CID 173384714) has the molecular formula C22H25Cl3SiTi and a molecular weight of 471.75 g/mol. Its IUPAC name is (4-pentyl-3-phenylcyclopenta-1,3-dien-1-yl)-phenylsilane;titanium(4+);trichloride.

Molecular Properties

Compound Name(4-pentyl-3-phenylcyclopenta-1,3-dien-1-yl)-phenylsilane;titanium(4+);trichloride
PubChem CID173384714
Molecular FormulaC22H25Cl3SiTi
Molecular Weight471.75 g/mol
Exact Mass470.03
IUPAC Name(4-pentyl-3-phenylcyclopenta-1,3-dien-1-yl)-phenylsilane;titanium(4+);trichloride
SMILESCCCCCC1=C(c2ccccc2)[C-]=C([SiH2]c2ccccc2)C1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C22H25Si.3ClH.Ti/c1-2-3-6-13-19-16-21(23-20-14-9-5-10-15-20)17-22(19)18-11-7-4-8-12-18;;;;/h4-5,7-12,14-15H,2-3,6,13,16,23H2,1H3;3*1H;/q-1;;;;+4/p-3
InChIKeyWATMSSJRCWRNPL-UHFFFAOYSA-K
XLogP-4.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.75
LogP ≤ 5-4.38
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

(3-ethyl-4-pentylcyclopenta-1,3-dien-1-yl)-phenylsilane;titanium(4+);trichloride
CID 173383832
(4-pentyl-3-phenylcyclopenta-1,3-dien-1-yl)-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride
CID 173385014
phenyl-(3-propan-2-yl-4-propylcyclopenta-1,3-dien-1-yl)silane;titanium(4+);trichloride
CID 173383628
[3-butyl-4-(cyclohexylmethyl)cyclopenta-1,3-dien-1-yl]-phenylsilane;titanium(4+);trichloride
CID 173384343
(3-ethyl-4-pentylcyclopenta-1,3-dien-1-yl)-(2,3,4,5,6-pentamethylphenyl)silane;titanium(4+);trichloride
CID 173384541
(2-decylcyclobuten-1-yl)benzene
CID 10825946
1,1'-biphenyl;hexadecane
CID 173308514
2-octylazulene
CID 101406191
1-pentadecyl-4-phenylbenzene
CID 57166115
(2-butyl-4-methyl-5-propan-2-ylcyclopenta-1,4-dien-1-yl)benzene
CID 139667609
1-hexyl-4-(2-phenylphenyl)benzene;sulfane
CID 158588704
1,2-diheptylcyclopropene
CID 557048

Frequently Asked Questions

What is the IUPAC name of (4-pentyl-3-phenylcyclopenta-1,3-dien-1-yl)-phenylsilane;titanium(4+);trichloride?
The IUPAC name of (4-pentyl-3-phenylcyclopenta-1,3-dien-1-yl)-phenylsilane;titanium(4+);trichloride (CID 173384714) is (4-pentyl-3-phenylcyclopenta-1,3-dien-1-yl)-phenylsilane;titanium(4+);trichloride.
What is the SMILES notation for (4-pentyl-3-phenylcyclopenta-1,3-dien-1-yl)-phenylsilane;titanium(4+);trichloride?
The canonical SMILES for (4-pentyl-3-phenylcyclopenta-1,3-dien-1-yl)-phenylsilane;titanium(4+);trichloride is CCCCCC1=C(c2ccccc2)[C-]=C([SiH2]c2ccccc2)C1.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of (4-pentyl-3-phenylcyclopenta-1,3-dien-1-yl)-phenylsilane;titanium(4+);trichloride?
The InChIKey is WATMSSJRCWRNPL-UHFFFAOYSA-K. The full InChI is InChI=1S/C22H25Si.3ClH.Ti/c1-2-3-6-13-19-16-21(23-20-14-9-5-10-15-20)17-22(19)18-11-7-4-8-12-18;;;;/h4-5,7-12,14-15H,2-3,6,13,16,23H2,1H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of (4-pentyl-3-phenylcyclopenta-1,3-dien-1-yl)-phenylsilane;titanium(4+);trichloride?
(4-pentyl-3-phenylcyclopenta-1,3-dien-1-yl)-phenylsilane;titanium(4+);trichloride has a molecular weight of 471.75 g/mol, XLogP of -4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentyl-3-phenylcyclopenta-1,3-dien-1-yl)-phenylsilane;titanium(4+);trichloride is sourced from PubChem (CID 173384714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).