9-[(3-but-3-enylcyclopentyl)-diphenylmethyl]-2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;chlorotitanium(3+)

C46H63ClTi — CID 162277215

About 9-[(3-but-3-enylcyclopentyl)-diphenylmethyl]-2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;chlorotitanium(3+)

9-[(3-but-3-enylcyclopentyl)-diphenylmethyl]-2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;chlorotitanium(3+) (PubChem CID 162277215) has the molecular formula C46H63ClTi and a molecular weight of 699.33 g/mol. Its IUPAC name is 9-[(3-but-3-enylcyclopentyl)-diphenylmethyl]-2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;chlorotitanium(3+).

Molecular Properties

• Compound Name: 9-[(3-but-3-enylcyclopentyl)-diphenylmethyl]-2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;chlorotitanium(3+)
• PubChem CID: 162277215
• Molecular Formula: C46H63ClTi
• Molecular Weight: 699.33 g/mol
• Exact Mass: 698.41
• IUPAC Name: 9-[(3-but-3-enylcyclopentyl)-diphenylmethyl]-2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;chlorotitanium(3+)
• SMILES: C=CCCC1CCC(C(c2ccccc2)(c2ccccc2)C2C3C=C(C(C)(C)C)C=CC3C3C=CC(C(C)(C)C)=CC32)C1.Cl[Ti+3].[CH3-].[CH3-].[CH3-]
• InChI: InChI=1S/C43H54.3CH3.ClH.Ti/c1-8-9-16-30-21-22-35(27-30)43(31-17-12-10-13-18-31,32-19-14-11-15-20-32)40-38-28-33(41(2,3)4)23-25-36(38)37-26-24-34(29-39(37)40)42(5,6)7;;;;;/h8,10-15,17-20,23-26,28-30,35-40H,1,9,16,21-22,27H2,2-7H3;3*1H3;1H;/q;3*-1;;+4/p-1
• InChIKey: YYOJOEXOPRJBJS-UHFFFAOYSA-M
• XLogP: 13.57
• TPSA: 0.00 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.33
LogP ≤ 5	13.57
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(3-but-3-enylcyclopentyl)-diphenylmethyl]-2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;chlorotitanium(3+)?

The IUPAC name of 9-[(3-but-3-enylcyclopentyl)-diphenylmethyl]-2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;chlorotitanium(3+) (CID 162277215) is 9-[(3-but-3-enylcyclopentyl)-diphenylmethyl]-2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;chlorotitanium(3+).

What is the SMILES notation for 9-[(3-but-3-enylcyclopentyl)-diphenylmethyl]-2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;chlorotitanium(3+)?

The canonical SMILES for 9-[(3-but-3-enylcyclopentyl)-diphenylmethyl]-2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;chlorotitanium(3+) is C=CCCC1CCC(C(c2ccccc2)(c2ccccc2)C2C3C=C(C(C)(C)C)C=CC3C3C=CC(C(C)(C)C)=CC32)C1.Cl[Ti+3].[CH3-].[CH3-].[CH3-].

What is the InChIKey of 9-[(3-but-3-enylcyclopentyl)-diphenylmethyl]-2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;chlorotitanium(3+)?

The InChIKey is YYOJOEXOPRJBJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C43H54.3CH3.ClH.Ti/c1-8-9-16-30-21-22-35(27-30)43(31-17-12-10-13-18-31,32-19-14-11-15-20-32)40-38-28-33(41(2,3)4)23-25-36(38)37-26-24-34(29-39(37)40)42(5,6)7;;;;;/h8,10-15,17-20,23-26,28-30,35-40H,1,9,16,21-22,27H2,2-7H3;3*1H3;1H;/q;3*-1;;+4/p-1.

What are the key properties of 9-[(3-but-3-enylcyclopentyl)-diphenylmethyl]-2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;chlorotitanium(3+)?

9-[(3-but-3-enylcyclopentyl)-diphenylmethyl]-2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;chlorotitanium(3+) has a molecular weight of 699.33 g/mol, XLogP of 13.57, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(3-but-3-enylcyclopentyl)-diphenylmethyl]-2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;chlorotitanium(3+) is sourced from PubChem (CID 162277215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).