2-tert-butyl-4-methyl-6-[9-(2-methylbutyl)-9-(2-methylpropyl)fluoren-2-yl]phenol;carbanide;titanium(3+)

C36H51OTi — CID 59270151

About 2-tert-butyl-4-methyl-6-[9-(2-methylbutyl)-9-(2-methylpropyl)fluoren-2-yl]phenol;carbanide;titanium(3+)

2-tert-butyl-4-methyl-6-[9-(2-methylbutyl)-9-(2-methylpropyl)fluoren-2-yl]phenol;carbanide;titanium(3+) (PubChem CID 59270151) has the molecular formula C36H51OTi and a molecular weight of 547.67 g/mol. Its IUPAC name is 2-tert-butyl-4-methyl-6-[9-(2-methylbutyl)-9-(2-methylpropyl)fluoren-2-yl]phenol;carbanide;titanium(3+).

Molecular Properties

• Compound Name: 2-tert-butyl-4-methyl-6-[9-(2-methylbutyl)-9-(2-methylpropyl)fluoren-2-yl]phenol;carbanide;titanium(3+)
• PubChem CID: 59270151
• Molecular Formula: C36H51OTi
• Molecular Weight: 547.67 g/mol
• Exact Mass: 547.34
• IUPAC Name: 2-tert-butyl-4-methyl-6-[9-(2-methylbutyl)-9-(2-methylpropyl)fluoren-2-yl]phenol;carbanide;titanium(3+)
• SMILES: CCC(C)CC1(CC(C)C)c2ccccc2-c2ccc(-c3cc(C)cc(C(C)(C)C)c3O)cc21.[CH3-].[CH3-].[CH3-].[Ti+3]
• InChI: InChI=1S/C33H42O.3CH3.Ti/c1-9-22(4)20-33(19-21(2)3)28-13-11-10-12-25(28)26-15-14-24(18-29(26)33)27-16-23(5)17-30(31(27)34)32(6,7)8;;;;/h10-18,21-22,34H,9,19-20H2,1-8H3;3*1H3;/q;3*-1;+3
• InChIKey: PNZNPGCCIJDQMA-UHFFFAOYSA-N
• XLogP: 10.76
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.67
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-methyl-6-[9-(2-methylbutyl)-9-(2-methylpropyl)fluoren-2-yl]phenol;carbanide;titanium(3+)?

The IUPAC name of 2-tert-butyl-4-methyl-6-[9-(2-methylbutyl)-9-(2-methylpropyl)fluoren-2-yl]phenol;carbanide;titanium(3+) (CID 59270151) is 2-tert-butyl-4-methyl-6-[9-(2-methylbutyl)-9-(2-methylpropyl)fluoren-2-yl]phenol;carbanide;titanium(3+).

What is the SMILES notation for 2-tert-butyl-4-methyl-6-[9-(2-methylbutyl)-9-(2-methylpropyl)fluoren-2-yl]phenol;carbanide;titanium(3+)?

The canonical SMILES for 2-tert-butyl-4-methyl-6-[9-(2-methylbutyl)-9-(2-methylpropyl)fluoren-2-yl]phenol;carbanide;titanium(3+) is CCC(C)CC1(CC(C)C)c2ccccc2-c2ccc(-c3cc(C)cc(C(C)(C)C)c3O)cc21.[CH3-].[CH3-].[CH3-].[Ti+3].

What is the InChIKey of 2-tert-butyl-4-methyl-6-[9-(2-methylbutyl)-9-(2-methylpropyl)fluoren-2-yl]phenol;carbanide;titanium(3+)?

The InChIKey is PNZNPGCCIJDQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42O.3CH3.Ti/c1-9-22(4)20-33(19-21(2)3)28-13-11-10-12-25(28)26-15-14-24(18-29(26)33)27-16-23(5)17-30(31(27)34)32(6,7)8;;;;/h10-18,21-22,34H,9,19-20H2,1-8H3;3*1H3;/q;3*-1;+3.

What are the key properties of 2-tert-butyl-4-methyl-6-[9-(2-methylbutyl)-9-(2-methylpropyl)fluoren-2-yl]phenol;carbanide;titanium(3+)?

2-tert-butyl-4-methyl-6-[9-(2-methylbutyl)-9-(2-methylpropyl)fluoren-2-yl]phenol;carbanide;titanium(3+) has a molecular weight of 547.67 g/mol, XLogP of 10.76, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-methyl-6-[9-(2-methylbutyl)-9-(2-methylpropyl)fluoren-2-yl]phenol;carbanide;titanium(3+) is sourced from PubChem (CID 59270151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).