CID 91866536

C43H92Al2N2Si2Ti2 — CID 91866536

IUPAC—
SMILESCC(C)(C)[N-][Si](C)(C)C1C(CCCCCC2CC3CCCCC3C2[Si](C)(C)[N-]C(C)(C)C)CC2CCCCC21.C[Al].C[Al].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Ti+4].[Ti+4]
InChIInChI=1S/C35H68N2Si2.8CH3.2Al.2Ti/c1-34(2,3)36-38(7,8)32-28(24-26-18-14-16-22-30(26)32)20-12-11-13-21-29-25-27-19-15-17-23-31(27)33(29)39(9,10)37-35(4,5)6;;;;;;;;;;;;/h26-33H,11-25H2,1-10H3;8*1H3;;;;/q-2;;;6*-1;;;2*+4
InChIKeyIOFIUZPZDSQEAL-UHFFFAOYSA-N
MW843.09 g/mol
LogP15.19
Rot. Bonds10

About CID 91866536

CID 91866536 (PubChem CID 91866536) has the molecular formula C43H92Al2N2Si2Ti2 and a molecular weight of 843.09 g/mol.

Molecular Properties

Compound NameCID 91866536
PubChem CID91866536
Molecular FormulaC43H92Al2N2Si2Ti2
Molecular Weight843.09 g/mol
Exact Mass842.54
IUPAC Name—
SMILESCC(C)(C)[N-][Si](C)(C)C1C(CCCCCC2CC3CCCCC3C2[Si](C)(C)[N-]C(C)(C)C)CC2CCCCC21.C[Al].C[Al].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Ti+4].[Ti+4]
InChIInChI=1S/C35H68N2Si2.8CH3.2Al.2Ti/c1-34(2,3)36-38(7,8)32-28(24-26-18-14-16-22-30(26)32)20-12-11-13-21-29-25-27-19-15-17-23-31(27)33(29)39(9,10)37-35(4,5)6;;;;;;;;;;;;/h26-33H,11-25H2,1-10H3;8*1H3;;;;/q-2;;;6*-1;;;2*+4
InChIKeyIOFIUZPZDSQEAL-UHFFFAOYSA-N
XLogP15.19
TPSA28.20 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.09
LogP ≤ 515.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(2,3-dimethyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)-dimethylsilyl]azanide;carbanide;titanium(4+)
CID 140621616
tert-butyl-[(5-ethyl-2,3,4,4a,5a,6,6a,7,8,9,10,10a,10b,10c-tetradecahydro-1H-indeno[2,1-b]indol-6-yl)-dimethylsilyl]azanide;carbanide;titanium(4+)
CID 146899502
2-methyl-4-[5-(2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)pentyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 166038561
1-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54214621
1-nonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139911728
[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-[4-[5-[1-[[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-dimethylsilyl]-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl]pentyl]-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-dimethylsilane
CID 166038573
9-(1,1-dideuterio-2,2-dimethylpropyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 140778080
tert-butyl-[[3-[2-[3-[tert-butylazanidyl(dimethyl)silyl]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]ethyl]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilyl]azanide;carbanide;titanium(4+);zirconium(4+)
CID 23232326
tert-butyl-[[4-(4-tert-butylcyclohexyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silyl]azanide;carbanide;titanium(4+)
CID 162699641
2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl-(2-benzyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane;2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl-dimethyl-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopentyl]silane;2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-9-yl-dimethyl-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopentyl]silane;bis(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane;bis(2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-9-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane;carbanide;tris(dichlorozirconium(2+));propane
CID 162279901
8-hexyltricyclo[5.2.1.02,6]decane
CID 18442200
N-[dimethyl-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]silyl]aniline
CID 153497921

Frequently Asked Questions

What is the IUPAC name of CID 91866536?
The IUPAC name of CID 91866536 (CID 91866536) is not available.
What is the SMILES notation for CID 91866536?
The canonical SMILES for CID 91866536 is CC(C)(C)[N-][Si](C)(C)C1C(CCCCCC2CC3CCCCC3C2[Si](C)(C)[N-]C(C)(C)C)CC2CCCCC21.C[Al].C[Al].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Ti+4].[Ti+4].
What is the InChIKey of CID 91866536?
The InChIKey is IOFIUZPZDSQEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H68N2Si2.8CH3.2Al.2Ti/c1-34(2,3)36-38(7,8)32-28(24-26-18-14-16-22-30(26)32)20-12-11-13-21-29-25-27-19-15-17-23-31(27)33(29)39(9,10)37-35(4,5)6;;;;;;;;;;;;/h26-33H,11-25H2,1-10H3;8*1H3;;;;/q-2;;;6*-1;;;2*+4.
What are the key properties of CID 91866536?
CID 91866536 has a molecular weight of 843.09 g/mol, XLogP of 15.19, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91866536 is sourced from PubChem (CID 91866536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).