2-tert-butyl-6-[(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-diethylsilyl]-4-methylphenol;carbanide;titanium(3+)

C39H63OSiTi — CID 172523481

IUPAC2-tert-butyl-6-[(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-diethylsilyl]-4-methylphenol;carbanide;titanium(3+)
SMILESCC[Si](CC)(c1cc(C)cc(C(C)(C)C)c1O)C1C2C=C(C(C)(C)C)C=CC2C2C=CC(C(C)(C)C)=CC21.[CH3-].[CH3-].[CH3-].[Ti+3]
InChIInChI=1S/C36H54OSi.3CH3.Ti/c1-13-38(14-2,31-20-23(3)19-30(32(31)37)36(10,11)12)33-28-21-24(34(4,5)6)15-17-26(28)27-18-16-25(22-29(27)33)35(7,8)9;;;;/h15-22,26-29,33,37H,13-14H2,1-12H3;3*1H3;/q;3*-1;+3
InChIKeyOXCRPLAZJIIRNO-UHFFFAOYSA-N
MW623.89 g/mol
LogP10.98
Rot. Bonds4

About 2-tert-butyl-6-[(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-diethylsilyl]-4-methylphenol;carbanide;titanium(3+)

2-tert-butyl-6-[(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-diethylsilyl]-4-methylphenol;carbanide;titanium(3+) (PubChem CID 172523481) has the molecular formula C39H63OSiTi and a molecular weight of 623.89 g/mol. Its IUPAC name is 2-tert-butyl-6-[(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-diethylsilyl]-4-methylphenol;carbanide;titanium(3+).

Molecular Properties

Compound Name2-tert-butyl-6-[(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-diethylsilyl]-4-methylphenol;carbanide;titanium(3+)
PubChem CID172523481
Molecular FormulaC39H63OSiTi
Molecular Weight623.89 g/mol
Exact Mass623.41
IUPAC Name2-tert-butyl-6-[(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-diethylsilyl]-4-methylphenol;carbanide;titanium(3+)
SMILESCC[Si](CC)(c1cc(C)cc(C(C)(C)C)c1O)C1C2C=C(C(C)(C)C)C=CC2C2C=CC(C(C)(C)C)=CC21.[CH3-].[CH3-].[CH3-].[Ti+3]
InChIInChI=1S/C36H54OSi.3CH3.Ti/c1-13-38(14-2,31-20-23(3)19-30(32(31)37)36(10,11)12)33-28-21-24(34(4,5)6)15-17-26(28)27-18-16-25(22-29(27)33)35(7,8)9;;;;/h15-22,26-29,33,37H,13-14H2,1-12H3;3*1H3;/q;3*-1;+3
InChIKeyOXCRPLAZJIIRNO-UHFFFAOYSA-N
XLogP10.98
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.89
LogP ≤ 510.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-6-[(6-tert-butyl-3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)-diethylsilyl]-4-methylphenol
CID 172523473
2-tert-butyl-6-[(4,10-dimethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-3,10-dien-7-yl)-diethylsilyl]-4-methylphenol;carbanide;dichlorotitanium
CID 162303901
2-tert-butyl-6-[[(2R)-1,2-dimethyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl]-diethylsilyl]-4-methylphenol;carbanide;dichlorotitanium
CID 156679945
2-tert-butyl-6-[diethyl-(8-methyl-5-pentyl-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl)silyl]-4-methylphenol;carbanide;dichlorotitanium
CID 172523454
2,4-ditert-butyl-6-[1-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-2-methylprop-1-enyl]phenol
CID 166025891
2,6-ditert-butyl-4-methylphenol;methanol
CID 161478470
tris(2,6-ditert-butyl-4-methylphenol);samarium
CID 11193670
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-, sodium salt
CID 87970249
2,6-ditert-butyl-4-methylphenol;ethane-1,2-diol
CID 175362699
2,6-ditert-butyl-4-methylphenol;zirconium;hydrochloride
CID 87931050
2,6-ditert-butyl-4-methylphenol;titanium(2+);dichloride
CID 87485865
(3-tert-butyl-2-methoxy-5-methylphenyl)-diethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane
CID 87556260

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-diethylsilyl]-4-methylphenol;carbanide;titanium(3+)?
The IUPAC name of 2-tert-butyl-6-[(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-diethylsilyl]-4-methylphenol;carbanide;titanium(3+) (CID 172523481) is 2-tert-butyl-6-[(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-diethylsilyl]-4-methylphenol;carbanide;titanium(3+).
What is the SMILES notation for 2-tert-butyl-6-[(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-diethylsilyl]-4-methylphenol;carbanide;titanium(3+)?
The canonical SMILES for 2-tert-butyl-6-[(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-diethylsilyl]-4-methylphenol;carbanide;titanium(3+) is CC[Si](CC)(c1cc(C)cc(C(C)(C)C)c1O)C1C2C=C(C(C)(C)C)C=CC2C2C=CC(C(C)(C)C)=CC21.[CH3-].[CH3-].[CH3-].[Ti+3].
What is the InChIKey of 2-tert-butyl-6-[(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-diethylsilyl]-4-methylphenol;carbanide;titanium(3+)?
The InChIKey is OXCRPLAZJIIRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54OSi.3CH3.Ti/c1-13-38(14-2,31-20-23(3)19-30(32(31)37)36(10,11)12)33-28-21-24(34(4,5)6)15-17-26(28)27-18-16-25(22-29(27)33)35(7,8)9;;;;/h15-22,26-29,33,37H,13-14H2,1-12H3;3*1H3;/q;3*-1;+3.
What are the key properties of 2-tert-butyl-6-[(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-diethylsilyl]-4-methylphenol;carbanide;titanium(3+)?
2-tert-butyl-6-[(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-diethylsilyl]-4-methylphenol;carbanide;titanium(3+) has a molecular weight of 623.89 g/mol, XLogP of 10.98, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-diethylsilyl]-4-methylphenol;carbanide;titanium(3+) is sourced from PubChem (CID 172523481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).