carbanide;2,4-ditert-butyl-6-[(2,3,4,5,6,7-hexamethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)-dimethylsilyl]phenol;titanium(3+)

C34H59OSiTi — CID 171770986

IUPACcarbanide;2,4-ditert-butyl-6-[(2,3,4,5,6,7-hexamethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)-dimethylsilyl]phenol;titanium(3+)
SMILESCC1=C(C)C2C(C)C(C)C([Si](C)(C)c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)C2C(C)=C1C.[CH3-].[CH3-].[CH3-].[Ti+3]
InChIInChI=1S/C31H50OSi.3CH3.Ti/c1-17-18(2)20(4)27-26(19(17)3)21(5)22(6)29(27)33(13,14)25-16-23(30(7,8)9)15-24(28(25)32)31(10,11)12;;;;/h15-16,21-22,26-27,29,32H,1-14H3;3*1H3;/q;3*-1;+3
InChIKeyNQPHXZCHKKBTPG-UHFFFAOYSA-N
MW559.80 g/mol
LogP9.83
Rot. Bonds2

About carbanide;2,4-ditert-butyl-6-[(2,3,4,5,6,7-hexamethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)-dimethylsilyl]phenol;titanium(3+)

carbanide;2,4-ditert-butyl-6-[(2,3,4,5,6,7-hexamethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)-dimethylsilyl]phenol;titanium(3+) (PubChem CID 171770986) has the molecular formula C34H59OSiTi and a molecular weight of 559.80 g/mol. Its IUPAC name is carbanide;2,4-ditert-butyl-6-[(2,3,4,5,6,7-hexamethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)-dimethylsilyl]phenol;titanium(3+).

Molecular Properties

Compound Namecarbanide;2,4-ditert-butyl-6-[(2,3,4,5,6,7-hexamethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)-dimethylsilyl]phenol;titanium(3+)
PubChem CID171770986
Molecular FormulaC34H59OSiTi
Molecular Weight559.80 g/mol
Exact Mass559.38
IUPAC Namecarbanide;2,4-ditert-butyl-6-[(2,3,4,5,6,7-hexamethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)-dimethylsilyl]phenol;titanium(3+)
SMILESCC1=C(C)C2C(C)C(C)C([Si](C)(C)c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)C2C(C)=C1C.[CH3-].[CH3-].[CH3-].[Ti+3]
InChIInChI=1S/C31H50OSi.3CH3.Ti/c1-17-18(2)20(4)27-26(19(17)3)21(5)22(6)29(27)33(13,14)25-16-23(30(7,8)9)15-24(28(25)32)31(10,11)12;;;;/h15-16,21-22,26-27,29,32H,1-14H3;3*1H3;/q;3*-1;+3
InChIKeyNQPHXZCHKKBTPG-UHFFFAOYSA-N
XLogP9.83
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.80
LogP ≤ 59.83
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

2,4-ditert-butyl-6-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)phenol;titanium(2+);dichloride
CID 158755314
CID 135046337
CID 135046337
bis(2,6-ditert-butyl-4-methylphenol);bis(1,2,3,4,5-pentamethylcyclopentane);samarium
CID 23229297
2-tert-butyl-4-methyl-6-[methyl-phenyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silyl]phenol
CID 102299898
[dimethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silyl]-(2,4,6-tritert-butylphenyl)phosphane
CID 16685428
2,4-ditert-butyl-6-(1,3-dioxolan-2-yl)phenol
CID 170873937
2,4-ditert-butyl-6-[(4-tert-butylphenyl)methyl]phenol
CID 11792333
2,4-ditert-butyl-6-[4-tert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)-2-pyridinyl]phenol
CID 136669231
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-[(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-diethylsilyl]-4-methylphenol;carbanide;titanium(3+)
CID 172523481
2,4-ditert-butyl-6-(methylamino)phenol
CID 57470249
CID 158661910
CID 158661910

Frequently Asked Questions

What is the IUPAC name of carbanide;2,4-ditert-butyl-6-[(2,3,4,5,6,7-hexamethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)-dimethylsilyl]phenol;titanium(3+)?
The IUPAC name of carbanide;2,4-ditert-butyl-6-[(2,3,4,5,6,7-hexamethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)-dimethylsilyl]phenol;titanium(3+) (CID 171770986) is carbanide;2,4-ditert-butyl-6-[(2,3,4,5,6,7-hexamethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)-dimethylsilyl]phenol;titanium(3+).
What is the SMILES notation for carbanide;2,4-ditert-butyl-6-[(2,3,4,5,6,7-hexamethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)-dimethylsilyl]phenol;titanium(3+)?
The canonical SMILES for carbanide;2,4-ditert-butyl-6-[(2,3,4,5,6,7-hexamethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)-dimethylsilyl]phenol;titanium(3+) is CC1=C(C)C2C(C)C(C)C([Si](C)(C)c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)C2C(C)=C1C.[CH3-].[CH3-].[CH3-].[Ti+3].
What is the InChIKey of carbanide;2,4-ditert-butyl-6-[(2,3,4,5,6,7-hexamethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)-dimethylsilyl]phenol;titanium(3+)?
The InChIKey is NQPHXZCHKKBTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50OSi.3CH3.Ti/c1-17-18(2)20(4)27-26(19(17)3)21(5)22(6)29(27)33(13,14)25-16-23(30(7,8)9)15-24(28(25)32)31(10,11)12;;;;/h15-16,21-22,26-27,29,32H,1-14H3;3*1H3;/q;3*-1;+3.
What are the key properties of carbanide;2,4-ditert-butyl-6-[(2,3,4,5,6,7-hexamethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)-dimethylsilyl]phenol;titanium(3+)?
carbanide;2,4-ditert-butyl-6-[(2,3,4,5,6,7-hexamethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)-dimethylsilyl]phenol;titanium(3+) has a molecular weight of 559.80 g/mol, XLogP of 9.83, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;2,4-ditert-butyl-6-[(2,3,4,5,6,7-hexamethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)-dimethylsilyl]phenol;titanium(3+) is sourced from PubChem (CID 171770986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).