2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;1-phenylethylidenetitanium(2+);dichloride

C44H42Cl2Ti-2 — CID 87146804

About 2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;1-phenylethylidenetitanium(2+);dichloride

2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;1-phenylethylidenetitanium(2+);dichloride (PubChem CID 87146804) has the molecular formula C44H42Cl2Ti-2 and a molecular weight of 689.59 g/mol. Its IUPAC name is 2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;1-phenylethylidenetitanium(2+);dichloride.

Molecular Properties

• Compound Name: 2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;1-phenylethylidenetitanium(2+);dichloride
• PubChem CID: 87146804
• Molecular Formula: C44H42Cl2Ti-2
• Molecular Weight: 689.59 g/mol
• Exact Mass: 688.22
• IUPAC Name: 2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;1-phenylethylidenetitanium(2+);dichloride
• SMILES: CC(=[Ti+2])c1ccccc1.Cc1cc(C)c(-c2[c-]c3c(cc2)-c2ccc(-c4c(C)cc(C)cc4C)cc2C3)c(C)c1.[C-]1=CC=CC1.[Cl-].[Cl-]
• InChI: InChI=1S/C31H29.C8H8.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;1-2-8-6-4-3-5-7-8;1-2-4-5-3-1;;;/h7-15H,17H2,1-6H3;3-7H,1H3;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: ITNMCLPDSBFZEO-UHFFFAOYSA-L
• XLogP: 5.33
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.59
LogP ≤ 5	5.33
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 2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;1-phenylethylidenetitanium(2+);dichloride?

The IUPAC name of 2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;1-phenylethylidenetitanium(2+);dichloride (CID 87146804) is 2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;1-phenylethylidenetitanium(2+);dichloride.

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

The canonical SMILES for 2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;1-phenylethylidenetitanium(2+);dichloride is CC(=[Ti+2])c1ccccc1.Cc1cc(C)c(-c2[c-]c3c(cc2)-c2ccc(-c4c(C)cc(C)cc4C)cc2C3)c(C)c1.[C-]1=CC=CC1.[Cl-].[Cl-].

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

The InChIKey is ITNMCLPDSBFZEO-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H29.C8H8.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;1-2-8-6-4-3-5-7-8;1-2-4-5-3-1;;;/h7-15H,17H2,1-6H3;3-7H,1H3;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.

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

2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;1-phenylethylidenetitanium(2+);dichloride has a molecular weight of 689.59 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;1-phenylethylidenetitanium(2+);dichloride is sourced from PubChem (CID 87146804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).