2-tert-butyl-6-(9H-fluoren-2-yl)-4-methylphenol;carbanide;titanium(3+)

C27H33OTi — CID 59270156

IUPAC2-tert-butyl-6-(9H-fluoren-2-yl)-4-methylphenol;carbanide;titanium(3+)
SMILESCc1cc(-c2ccc3c(c2)Cc2ccccc2-3)c(O)c(C(C)(C)C)c1.[CH3-].[CH3-].[CH3-].[Ti+3]
InChIInChI=1S/C24H24O.3CH3.Ti/c1-15-11-21(23(25)22(12-15)24(2,3)4)17-9-10-20-18(14-17)13-16-7-5-6-8-19(16)20;;;;/h5-12,14,25H,13H2,1-4H3;3*1H3;/q;3*-1;+3
InChIKeyFOBWJVMMKWIEKZ-UHFFFAOYSA-N
MW421.43 g/mol
LogP7.58
Rot. Bonds1

About 2-tert-butyl-6-(9H-fluoren-2-yl)-4-methylphenol;carbanide;titanium(3+)

2-tert-butyl-6-(9H-fluoren-2-yl)-4-methylphenol;carbanide;titanium(3+) (PubChem CID 59270156) has the molecular formula C27H33OTi and a molecular weight of 421.43 g/mol. Its IUPAC name is 2-tert-butyl-6-(9H-fluoren-2-yl)-4-methylphenol;carbanide;titanium(3+).

Molecular Properties

Compound Name2-tert-butyl-6-(9H-fluoren-2-yl)-4-methylphenol;carbanide;titanium(3+)
PubChem CID59270156
Molecular FormulaC27H33OTi
Molecular Weight421.43 g/mol
Exact Mass421.20
IUPAC Name2-tert-butyl-6-(9H-fluoren-2-yl)-4-methylphenol;carbanide;titanium(3+)
SMILESCc1cc(-c2ccc3c(c2)Cc2ccccc2-3)c(O)c(C(C)(C)C)c1.[CH3-].[CH3-].[CH3-].[Ti+3]
InChIInChI=1S/C24H24O.3CH3.Ti/c1-15-11-21(23(25)22(12-15)24(2,3)4)17-9-10-20-18(14-17)13-16-7-5-6-8-19(16)20;;;;/h5-12,14,25H,13H2,1-4H3;3*1H3;/q;3*-1;+3
InChIKeyFOBWJVMMKWIEKZ-UHFFFAOYSA-N
XLogP7.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.43
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(9H-fluoren-2-yl)-4-methylphenol;carbanide;titanium(3+)?
The IUPAC name of 2-tert-butyl-6-(9H-fluoren-2-yl)-4-methylphenol;carbanide;titanium(3+) (CID 59270156) is 2-tert-butyl-6-(9H-fluoren-2-yl)-4-methylphenol;carbanide;titanium(3+).
What is the SMILES notation for 2-tert-butyl-6-(9H-fluoren-2-yl)-4-methylphenol;carbanide;titanium(3+)?
The canonical SMILES for 2-tert-butyl-6-(9H-fluoren-2-yl)-4-methylphenol;carbanide;titanium(3+) is Cc1cc(-c2ccc3c(c2)Cc2ccccc2-3)c(O)c(C(C)(C)C)c1.[CH3-].[CH3-].[CH3-].[Ti+3].
What is the InChIKey of 2-tert-butyl-6-(9H-fluoren-2-yl)-4-methylphenol;carbanide;titanium(3+)?
The InChIKey is FOBWJVMMKWIEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O.3CH3.Ti/c1-15-11-21(23(25)22(12-15)24(2,3)4)17-9-10-20-18(14-17)13-16-7-5-6-8-19(16)20;;;;/h5-12,14,25H,13H2,1-4H3;3*1H3;/q;3*-1;+3.
What are the key properties of 2-tert-butyl-6-(9H-fluoren-2-yl)-4-methylphenol;carbanide;titanium(3+)?
2-tert-butyl-6-(9H-fluoren-2-yl)-4-methylphenol;carbanide;titanium(3+) has a molecular weight of 421.43 g/mol, XLogP of 7.58, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(9H-fluoren-2-yl)-4-methylphenol;carbanide;titanium(3+) is sourced from PubChem (CID 59270156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).