bis(tert-butyl-[dimethyl-(3-phenyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)silyl]azanide);carbanide;methane;(3E)-penta-1,3-diene;titanium(3+);titanium(4+)

C59H103N2Si2Ti2 — CID 162270826

IUPACbis(tert-butyl-[dimethyl-(3-phenyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)silyl]azanide);carbanide;methane;(3E)-penta-1,3-diene;titanium(3+);titanium(4+)
SMILESC.C=C/C=C/C.CC(C)(C)[N-][Si](C)(C)C1CC(c2ccccc2)C2CC3CCCC3CC21.CC(C)(C)[N-][Si](C)(C)C1CC(c2ccccc2)C2CC3CCCC3CC21.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Ti+3].[Ti+4]
InChIInChI=1S/2C24H38NSi.C5H8.CH4.5CH3.2Ti/c2*1-24(2,3)25-26(4,5)23-16-20(17-10-7-6-8-11-17)21-14-18-12-9-13-19(18)15-22(21)23;1-3-5-4-2;;;;;;;;/h2*6-8,10-11,18-23H,9,12-16H2,1-5H3;3-5H,1H2,2H3;1H4;5*1H3;;/q2*-1;;;5*-1;+3;+4/b;;5-4+;;;;;;;;
InChIKeyQMLWBKSFUSXIRG-CXIRVNNTSA-N
MW992.39 g/mol
LogP19.36
Rot. Bonds7

About bis(tert-butyl-[dimethyl-(3-phenyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)silyl]azanide);carbanide;methane;(3E)-penta-1,3-diene;titanium(3+);titanium(4+)

bis(tert-butyl-[dimethyl-(3-phenyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)silyl]azanide);carbanide;methane;(3E)-penta-1,3-diene;titanium(3+);titanium(4+) (PubChem CID 162270826) has the molecular formula C59H103N2Si2Ti2 and a molecular weight of 992.39 g/mol. Its IUPAC name is bis(tert-butyl-[dimethyl-(3-phenyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)silyl]azanide);carbanide;methane;(3E)-penta-1,3-diene;titanium(3+);titanium(4+).

Molecular Properties

Compound Namebis(tert-butyl-[dimethyl-(3-phenyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)silyl]azanide);carbanide;methane;(3E)-penta-1,3-diene;titanium(3+);titanium(4+)
PubChem CID162270826
Molecular FormulaC59H103N2Si2Ti2
Molecular Weight992.39 g/mol
Exact Mass991.66
IUPAC Namebis(tert-butyl-[dimethyl-(3-phenyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)silyl]azanide);carbanide;methane;(3E)-penta-1,3-diene;titanium(3+);titanium(4+)
SMILESC.C=C/C=C/C.CC(C)(C)[N-][Si](C)(C)C1CC(c2ccccc2)C2CC3CCCC3CC21.CC(C)(C)[N-][Si](C)(C)C1CC(c2ccccc2)C2CC3CCCC3CC21.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Ti+3].[Ti+4]
InChIInChI=1S/2C24H38NSi.C5H8.CH4.5CH3.2Ti/c2*1-24(2,3)25-26(4,5)23-16-20(17-10-7-6-8-11-17)21-14-18-12-9-13-19(18)15-22(21)23;1-3-5-4-2;;;;;;;;/h2*6-8,10-11,18-23H,9,12-16H2,1-5H3;3-5H,1H2,2H3;1H4;5*1H3;;/q2*-1;;;5*-1;+3;+4/b;;5-4+;;;;;;;;
InChIKeyQMLWBKSFUSXIRG-CXIRVNNTSA-N
XLogP19.36
TPSA28.20 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.39
LogP ≤ 519.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze bis(tert-butyl-[dimethyl-(3-phenyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)silyl]azanide);carbanide;methane;(3E)-penta-1,3-diene;titanium(3+);titanium(4+) with MolForge

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Related Compounds

[4-(4-tert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-dimethyl-(4-phenyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)silane
CID 171406225
dimethyl-bis(2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)silane
CID 91269102
[(1R)-2-[(1R,2S)-2-ethenylcyclopropyl]cyclopropyl]benzene
CID 134846677
methyl-bis(2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-[(2-methylpropan-2-yl)oxymethyl]silane
CID 123669309
2-methyl-N-[[2-(2-phenylcyclopropyl)cyclopentyl]methyl]propan-2-amine
CID 116518648
dimethyl-bis(4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)silane
CID 165155308
(7aS)-2-methyl-4-phenyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 67618847
penta-1,3-diene;styrene
CID 161284559
2-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-amine
CID 167142843
tert-butyl-[[3-(1,3-dihydroisoindol-2-yl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilyl]azanide;carbanide;titanium(4+)
CID 59038577
carbanide;ethane;hafnium(4+);methyl-(2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-(4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)borane;[(1E,3E)-4-phenylbuta-1,3-dienyl]benzene
CID 162268303
trimethyl-[methyl-[(1S,2R)-2-phenylcyclopropyl]-trimethylsilyloxysilyl]oxysilane
CID 102422598

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl-[dimethyl-(3-phenyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)silyl]azanide);carbanide;methane;(3E)-penta-1,3-diene;titanium(3+);titanium(4+)?
The IUPAC name of bis(tert-butyl-[dimethyl-(3-phenyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)silyl]azanide);carbanide;methane;(3E)-penta-1,3-diene;titanium(3+);titanium(4+) (CID 162270826) is bis(tert-butyl-[dimethyl-(3-phenyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)silyl]azanide);carbanide;methane;(3E)-penta-1,3-diene;titanium(3+);titanium(4+).
What is the SMILES notation for bis(tert-butyl-[dimethyl-(3-phenyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)silyl]azanide);carbanide;methane;(3E)-penta-1,3-diene;titanium(3+);titanium(4+)?
The canonical SMILES for bis(tert-butyl-[dimethyl-(3-phenyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)silyl]azanide);carbanide;methane;(3E)-penta-1,3-diene;titanium(3+);titanium(4+) is C.C=C/C=C/C.CC(C)(C)[N-][Si](C)(C)C1CC(c2ccccc2)C2CC3CCCC3CC21.CC(C)(C)[N-][Si](C)(C)C1CC(c2ccccc2)C2CC3CCCC3CC21.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Ti+3].[Ti+4].
What is the InChIKey of bis(tert-butyl-[dimethyl-(3-phenyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)silyl]azanide);carbanide;methane;(3E)-penta-1,3-diene;titanium(3+);titanium(4+)?
The InChIKey is QMLWBKSFUSXIRG-CXIRVNNTSA-N. The full InChI is InChI=1S/2C24H38NSi.C5H8.CH4.5CH3.2Ti/c2*1-24(2,3)25-26(4,5)23-16-20(17-10-7-6-8-11-17)21-14-18-12-9-13-19(18)15-22(21)23;1-3-5-4-2;;;;;;;;/h2*6-8,10-11,18-23H,9,12-16H2,1-5H3;3-5H,1H2,2H3;1H4;5*1H3;;/q2*-1;;;5*-1;+3;+4/b;;5-4+;;;;;;;;.
What are the key properties of bis(tert-butyl-[dimethyl-(3-phenyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)silyl]azanide);carbanide;methane;(3E)-penta-1,3-diene;titanium(3+);titanium(4+)?
bis(tert-butyl-[dimethyl-(3-phenyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)silyl]azanide);carbanide;methane;(3E)-penta-1,3-diene;titanium(3+);titanium(4+) has a molecular weight of 992.39 g/mol, XLogP of 19.36, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl-[dimethyl-(3-phenyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)silyl]azanide);carbanide;methane;(3E)-penta-1,3-diene;titanium(3+);titanium(4+) is sourced from PubChem (CID 162270826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).