bis(4-methylphenyl)methylidenetitanium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;dichloride

C51H48Cl2Ti-2 — CID 87146902

About bis(4-methylphenyl)methylidenetitanium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;dichloride

bis(4-methylphenyl)methylidenetitanium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;dichloride (PubChem CID 87146902) has the molecular formula C51H48Cl2Ti-2 and a molecular weight of 779.72 g/mol. Its IUPAC name is bis(4-methylphenyl)methylidenetitanium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;dichloride.

Molecular Properties

• Compound Name: bis(4-methylphenyl)methylidenetitanium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;dichloride
• PubChem CID: 87146902
• Molecular Formula: C51H48Cl2Ti-2
• Molecular Weight: 779.72 g/mol
• Exact Mass: 778.26
• IUPAC Name: bis(4-methylphenyl)methylidenetitanium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;dichloride
• SMILES: Cc1cc(C)c(-c2ccc3c(c2)[cH-]c2cc(-c4c(C)cc(C)cc4C)ccc23)c(C)c1.Cc1ccc(C(=[Ti+2])c2ccc(C)cc2)cc1.[C-]1=CC=CC1.[Cl-].[Cl-]
• InChI: InChI=1S/C31H29.C15H14.C5H5.2ClH.Ti/c1-18-11-20(3)30(21(4)12-18)24-7-9-28-26(15-24)17-27-16-25(8-10-29(27)28)31-22(5)13-19(2)14-23(31)6;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-2-4-5-3-1;;;/h7-17H,1-6H3;3-10H,1-2H3;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: WXSWVKOCOKLUMJ-UHFFFAOYSA-L
• XLogP: 7.63
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.72
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(4-methylphenyl)methylidenetitanium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;dichloride?

The IUPAC name of bis(4-methylphenyl)methylidenetitanium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;dichloride (CID 87146902) is bis(4-methylphenyl)methylidenetitanium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;dichloride.

What is the SMILES notation for bis(4-methylphenyl)methylidenetitanium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;dichloride?

The canonical SMILES for bis(4-methylphenyl)methylidenetitanium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;dichloride is Cc1cc(C)c(-c2ccc3c(c2)[cH-]c2cc(-c4c(C)cc(C)cc4C)ccc23)c(C)c1.Cc1ccc(C(=[Ti+2])c2ccc(C)cc2)cc1.[C-]1=CC=CC1.[Cl-].[Cl-].

What is the InChIKey of bis(4-methylphenyl)methylidenetitanium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;dichloride?

The InChIKey is WXSWVKOCOKLUMJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H29.C15H14.C5H5.2ClH.Ti/c1-18-11-20(3)30(21(4)12-18)24-7-9-28-26(15-24)17-27-16-25(8-10-29(27)28)31-22(5)13-19(2)14-23(31)6;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-2-4-5-3-1;;;/h7-17H,1-6H3;3-10H,1-2H3;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.

What are the key properties of bis(4-methylphenyl)methylidenetitanium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;dichloride?

bis(4-methylphenyl)methylidenetitanium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;dichloride has a molecular weight of 779.72 g/mol, XLogP of 7.63, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-methylphenyl)methylidenetitanium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;dichloride is sourced from PubChem (CID 87146902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).