(5-benzylcyclopenta-1,4-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium;trihydrochloride

C39H46Cl3SiTi- — CID 173475028

About (5-benzylcyclopenta-1,4-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium;trihydrochloride

(5-benzylcyclopenta-1,4-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium;trihydrochloride (PubChem CID 173475028) has the molecular formula C39H46Cl3SiTi- and a molecular weight of 697.11 g/mol. Its IUPAC name is (5-benzylcyclopenta-1,4-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium;trihydrochloride.

Molecular Properties

• Compound Name: (5-benzylcyclopenta-1,4-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium;trihydrochloride
• PubChem CID: 173475028
• Molecular Formula: C39H46Cl3SiTi-
• Molecular Weight: 697.11 g/mol
• Exact Mass: 695.19
• IUPAC Name: (5-benzylcyclopenta-1,4-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium;trihydrochloride
• SMILES: CC(C)c1cccc([Si](C2=[C-]CC=C2Cc2ccccc2)(c2cccc(C(C)C)c2)c2cccc(C(C)C)c2)c1.Cl.Cl.Cl.[Ti]
• InChI: InChI=1S/C39H43Si.3ClH.Ti/c1-28(2)32-16-10-20-36(25-32)40(37-21-11-17-33(26-37)29(3)4,38-22-12-18-34(27-38)30(5)6)39-23-13-19-35(39)24-31-14-8-7-9-15-31;;;;/h7-12,14-22,25-30H,13,24H2,1-6H3;3*1H;/q-1
• InChIKey: DRJGNNSMSAYOHX-UHFFFAOYSA-N
• XLogP: 9.63
• TPSA: 0.00 Ų
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.11
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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'}

Frequently Asked Questions

What is the IUPAC name of (5-benzylcyclopenta-1,4-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium;trihydrochloride?

The IUPAC name of (5-benzylcyclopenta-1,4-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium;trihydrochloride (CID 173475028) is (5-benzylcyclopenta-1,4-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium;trihydrochloride.

What is the SMILES notation for (5-benzylcyclopenta-1,4-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium;trihydrochloride?

The canonical SMILES for (5-benzylcyclopenta-1,4-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium;trihydrochloride is CC(C)c1cccc([Si](C2=[C-]CC=C2Cc2ccccc2)(c2cccc(C(C)C)c2)c2cccc(C(C)C)c2)c1.Cl.Cl.Cl.[Ti].

What is the InChIKey of (5-benzylcyclopenta-1,4-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium;trihydrochloride?

The InChIKey is DRJGNNSMSAYOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43Si.3ClH.Ti/c1-28(2)32-16-10-20-36(25-32)40(37-21-11-17-33(26-37)29(3)4,38-22-12-18-34(27-38)30(5)6)39-23-13-19-35(39)24-31-14-8-7-9-15-31;;;;/h7-12,14-22,25-30H,13,24H2,1-6H3;3*1H;/q-1;;;;.

What are the key properties of (5-benzylcyclopenta-1,4-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium;trihydrochloride?

(5-benzylcyclopenta-1,4-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium;trihydrochloride has a molecular weight of 697.11 g/mol, XLogP of 9.63, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (5-benzylcyclopenta-1,4-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium;trihydrochloride is sourced from PubChem (CID 173475028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).