tert-butyl-[methyl-phenyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;carbanide;titanium(4+)

C27H44N2SiTi — CID 154624728

IUPACtert-butyl-[methyl-phenyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;carbanide;titanium(4+)
SMILESCC(C)(C)[N-][Si](C)(c1ccccc1)C1CC(N2CCCC2)C2C=CC=CC21.[CH3-].[CH3-].[CH3-].[Ti+4]
InChIInChI=1S/C24H35N2Si.3CH3.Ti/c1-24(2,3)25-27(4,19-12-6-5-7-13-19)23-18-22(26-16-10-11-17-26)20-14-8-9-15-21(20)23;;;;/h5-9,12-15,20-23H,10-11,16-18H2,1-4H3;3*1H3;/q4*-1;+4
InChIKeySKFSTTHFJIBEAR-UHFFFAOYSA-N
MW472.62 g/mol
LogP6.59
Rot. Bonds4

About tert-butyl-[methyl-phenyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;carbanide;titanium(4+)

tert-butyl-[methyl-phenyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;carbanide;titanium(4+) (PubChem CID 154624728) has the molecular formula C27H44N2SiTi and a molecular weight of 472.62 g/mol. Its IUPAC name is tert-butyl-[methyl-phenyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;carbanide;titanium(4+).

Molecular Properties

Compound Nametert-butyl-[methyl-phenyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;carbanide;titanium(4+)
PubChem CID154624728
Molecular FormulaC27H44N2SiTi
Molecular Weight472.62 g/mol
Exact Mass472.28
IUPAC Nametert-butyl-[methyl-phenyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;carbanide;titanium(4+)
SMILESCC(C)(C)[N-][Si](C)(c1ccccc1)C1CC(N2CCCC2)C2C=CC=CC21.[CH3-].[CH3-].[CH3-].[Ti+4]
InChIInChI=1S/C24H35N2Si.3CH3.Ti/c1-24(2,3)25-27(4,19-12-6-5-7-13-19)23-18-22(26-16-10-11-17-26)20-14-8-9-15-21(20)23;;;;/h5-9,12-15,20-23H,10-11,16-18H2,1-4H3;3*1H3;/q4*-1;+4
InChIKeySKFSTTHFJIBEAR-UHFFFAOYSA-N
XLogP6.59
TPSA17.34 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.62
LogP ≤ 56.59
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[methyl-phenyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;carbanide;titanium(4+)?
The IUPAC name of tert-butyl-[methyl-phenyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;carbanide;titanium(4+) (CID 154624728) is tert-butyl-[methyl-phenyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;carbanide;titanium(4+).
What is the SMILES notation for tert-butyl-[methyl-phenyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;carbanide;titanium(4+)?
The canonical SMILES for tert-butyl-[methyl-phenyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;carbanide;titanium(4+) is CC(C)(C)[N-][Si](C)(c1ccccc1)C1CC(N2CCCC2)C2C=CC=CC21.[CH3-].[CH3-].[CH3-].[Ti+4].
What is the InChIKey of tert-butyl-[methyl-phenyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;carbanide;titanium(4+)?
The InChIKey is SKFSTTHFJIBEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N2Si.3CH3.Ti/c1-24(2,3)25-27(4,19-12-6-5-7-13-19)23-18-22(26-16-10-11-17-26)20-14-8-9-15-21(20)23;;;;/h5-9,12-15,20-23H,10-11,16-18H2,1-4H3;3*1H3;/q4*-1;+4.
What are the key properties of tert-butyl-[methyl-phenyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;carbanide;titanium(4+)?
tert-butyl-[methyl-phenyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;carbanide;titanium(4+) has a molecular weight of 472.62 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[methyl-phenyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;carbanide;titanium(4+) is sourced from PubChem (CID 154624728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).