bis(barium(2+));carbanide;bis(cyclohexyl-dimethyl-[(1S,4S,5R)-2,3,4,5-tetramethylcyclopent-2-en-1-yl]silane);propane;propane

C44H91Ba2Si2- — CID 159660256

IUPACbis(barium(2+));carbanide;bis(cyclohexyl-dimethyl-[(1S,4S,5R)-2,3,4,5-tetramethylcyclopent-2-en-1-yl]silane);propane;propane
SMILESCC1=C(C)[C@@H]([Si](C)(C)C2CCCCC2)[C@H](C)[C@@H]1C.CC1=C(C)[C@@H]([Si](C)(C)C2CCCCC2)[C@H](C)[C@@H]1C.CCC.[Ba+2].[Ba+2].[CH2-]CC.[CH3-].[CH3-].[CH3-].[CH3-]
InChIInChI=1S/2C17H32Si.C3H8.C3H7.4CH3.2Ba/c2*1-12-13(2)15(4)17(14(12)3)18(5,6)16-10-8-7-9-11-16;2*1-3-2;;;;;;/h2*12,14,16-17H,7-11H2,1-6H3;3H2,1-2H3;1,3H2,2H3;4*1H3;;/q;;;5*-1;2*+2/t2*12-,14-,17+;;;;;;;;/m11......../s1
InChIKeyOBSJESULHFQDSC-OVEIMZSPSA-N
MW951.04 g/mol
LogP15.73
Rot. Bonds4

About bis(barium(2+));carbanide;bis(cyclohexyl-dimethyl-[(1S,4S,5R)-2,3,4,5-tetramethylcyclopent-2-en-1-yl]silane);propane;propane

bis(barium(2+));carbanide;bis(cyclohexyl-dimethyl-[(1S,4S,5R)-2,3,4,5-tetramethylcyclopent-2-en-1-yl]silane);propane;propane (PubChem CID 159660256) has the molecular formula C44H91Ba2Si2- and a molecular weight of 951.04 g/mol. Its IUPAC name is bis(barium(2+));carbanide;bis(cyclohexyl-dimethyl-[(1S,4S,5R)-2,3,4,5-tetramethylcyclopent-2-en-1-yl]silane);propane;propane.

Molecular Properties

Compound Namebis(barium(2+));carbanide;bis(cyclohexyl-dimethyl-[(1S,4S,5R)-2,3,4,5-tetramethylcyclopent-2-en-1-yl]silane);propane;propane
PubChem CID159660256
Molecular FormulaC44H91Ba2Si2-
Molecular Weight951.04 g/mol
Exact Mass951.48
IUPAC Namebis(barium(2+));carbanide;bis(cyclohexyl-dimethyl-[(1S,4S,5R)-2,3,4,5-tetramethylcyclopent-2-en-1-yl]silane);propane;propane
SMILESCC1=C(C)[C@@H]([Si](C)(C)C2CCCCC2)[C@H](C)[C@@H]1C.CC1=C(C)[C@@H]([Si](C)(C)C2CCCCC2)[C@H](C)[C@@H]1C.CCC.[Ba+2].[Ba+2].[CH2-]CC.[CH3-].[CH3-].[CH3-].[CH3-]
InChIInChI=1S/2C17H32Si.C3H8.C3H7.4CH3.2Ba/c2*1-12-13(2)15(4)17(14(12)3)18(5,6)16-10-8-7-9-11-16;2*1-3-2;;;;;;/h2*12,14,16-17H,7-11H2,1-6H3;3H2,1-2H3;1,3H2,2H3;4*1H3;;/q;;;5*-1;2*+2/t2*12-,14-,17+;;;;;;;;/m11......../s1
InChIKeyOBSJESULHFQDSC-OVEIMZSPSA-N
XLogP15.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.04
LogP ≤ 515.73
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl-bis(2-methyl-3a,4,5,6,7,7a-hexahydro-3H-inden-1-yl)silane
CID 54417051
cyclohexyl-dimethyl-[(1R,5R)-2,3,4,5-tetramethylcyclopent-2-en-1-yl]silane
CID 59895391
cyclohexyl-dimethyl-[(1S,4S,5R)-2,3,4,5-tetramethylcyclopent-2-en-1-yl]silane;propane
CID 90989258
cyclohexyl-dimethyl-[(1S,4S,5R)-2,3,4,5-tetramethylcyclopent-2-en-1-yl]silane
CID 90989259
cyclohexyl-dimethyl-[(1R,4S,5R)-2,3,4,5-tetramethylcyclopent-2-en-1-yl]silane
CID 91510943
2-(4-Cyclohexylcyclohexyl)-5-(1,1-diethyl-3,4,5-trimethylsilol-2-yl)-1,1-diethyl-3,4-dimethylsilole
CID 140435075
trimethyl-[2-methyl-3-[2-(2-methyl-3-trimethylsilyl-3a,4,5,6,7,7a-hexahydro-3H-inden-1-yl)ethyl]-3a,4,5,6,7,7a-hexahydro-1H-inden-1-yl]silane
CID 140437584
bis[(3aS)-2,3,4,5,6,7-hexamethyl-3a,7a-dihydro-1H-inden-1-yl]-methyl-propylsilane
CID 140769834
bis[(3aS)-2,3,4,5,6,7-hexamethyl-3a,7a-dihydro-1H-inden-1-yl]-dimethylsilane
CID 140769840
cyclohexyl-dimethyl-[(1R,4S,5R)-2,3,4,5-tetramethylcyclopent-2-en-1-yl]silane;cyclohexyl-dimethyl-[(1S,4S,5R)-2,3,4,5-tetramethylcyclopent-2-en-1-yl]silane;ethane;propane
CID 158449192
barium(2+);carbanide;cyclohexyl-dimethyl-[(1R,4S,5R)-2,3,4,5-tetramethylcyclopent-2-en-1-yl]silane;cyclohexyl-dimethyl-[(1S,4S,5R)-2,3,4,5-tetramethylcyclopent-2-en-1-yl]silane;ethane
CID 160425408
Cyclohexyl-dimethyl-(2,3,4,5-tetramethylcyclopent-2-en-1-yl)silane
CID 21343074

Frequently Asked Questions

What is the IUPAC name of bis(barium(2+));carbanide;bis(cyclohexyl-dimethyl-[(1S,4S,5R)-2,3,4,5-tetramethylcyclopent-2-en-1-yl]silane);propane;propane?
The IUPAC name of bis(barium(2+));carbanide;bis(cyclohexyl-dimethyl-[(1S,4S,5R)-2,3,4,5-tetramethylcyclopent-2-en-1-yl]silane);propane;propane (CID 159660256) is bis(barium(2+));carbanide;bis(cyclohexyl-dimethyl-[(1S,4S,5R)-2,3,4,5-tetramethylcyclopent-2-en-1-yl]silane);propane;propane.
What is the SMILES notation for bis(barium(2+));carbanide;bis(cyclohexyl-dimethyl-[(1S,4S,5R)-2,3,4,5-tetramethylcyclopent-2-en-1-yl]silane);propane;propane?
The canonical SMILES for bis(barium(2+));carbanide;bis(cyclohexyl-dimethyl-[(1S,4S,5R)-2,3,4,5-tetramethylcyclopent-2-en-1-yl]silane);propane;propane is CC1=C(C)[C@@H]([Si](C)(C)C2CCCCC2)[C@H](C)[C@@H]1C.CC1=C(C)[C@@H]([Si](C)(C)C2CCCCC2)[C@H](C)[C@@H]1C.CCC.[Ba+2].[Ba+2].[CH2-]CC.[CH3-].[CH3-].[CH3-].[CH3-].
What is the InChIKey of bis(barium(2+));carbanide;bis(cyclohexyl-dimethyl-[(1S,4S,5R)-2,3,4,5-tetramethylcyclopent-2-en-1-yl]silane);propane;propane?
The InChIKey is OBSJESULHFQDSC-OVEIMZSPSA-N. The full InChI is InChI=1S/2C17H32Si.C3H8.C3H7.4CH3.2Ba/c2*1-12-13(2)15(4)17(14(12)3)18(5,6)16-10-8-7-9-11-16;2*1-3-2;;;;;;/h2*12,14,16-17H,7-11H2,1-6H3;3H2,1-2H3;1,3H2,2H3;4*1H3;;/q;;;5*-1;2*+2/t2*12-,14-,17+;;;;;;;;/m11......../s1.
What are the key properties of bis(barium(2+));carbanide;bis(cyclohexyl-dimethyl-[(1S,4S,5R)-2,3,4,5-tetramethylcyclopent-2-en-1-yl]silane);propane;propane?
bis(barium(2+));carbanide;bis(cyclohexyl-dimethyl-[(1S,4S,5R)-2,3,4,5-tetramethylcyclopent-2-en-1-yl]silane);propane;propane has a molecular weight of 951.04 g/mol, XLogP of 15.73, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(barium(2+));carbanide;bis(cyclohexyl-dimethyl-[(1S,4S,5R)-2,3,4,5-tetramethylcyclopent-2-en-1-yl]silane);propane;propane is sourced from PubChem (CID 159660256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).