carbanide;[4-(3,5-ditert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-dimethylsilane;dichlorozirconium(2+)

C41H70Cl2SSiZr — CID 162298356

IUPACcarbanide;[4-(3,5-ditert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-dimethylsilane;dichlorozirconium(2+)
SMILESCC1CC2C(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)CCCC2C1[Si](C)(C)C1C(C)C(C)C2C3CCCCC3SC21.Cl[Zr+2]Cl.[CH3-].[CH3-]
InChIInChI=1S/C39H64SSi.2CH3.2ClH.Zr/c1-23-19-32-29(26-20-27(38(4,5)6)22-28(21-26)39(7,8)9)16-14-17-30(32)36(23)41(10,11)37-25(3)24(2)34-31-15-12-13-18-33(31)40-35(34)37;;;;;/h20-25,29-37H,12-19H2,1-11H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2
InChIKeyOGUFEWATKVMRJD-UHFFFAOYSA-L
MW785.29 g/mol
LogP14.12
Rot. Bonds3

About carbanide;[4-(3,5-ditert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-dimethylsilane;dichlorozirconium(2+)

carbanide;[4-(3,5-ditert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-dimethylsilane;dichlorozirconium(2+) (PubChem CID 162298356) has the molecular formula C41H70Cl2SSiZr and a molecular weight of 785.29 g/mol. Its IUPAC name is carbanide;[4-(3,5-ditert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-dimethylsilane;dichlorozirconium(2+).

Molecular Properties

Compound Namecarbanide;[4-(3,5-ditert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-dimethylsilane;dichlorozirconium(2+)
PubChem CID162298356
Molecular FormulaC41H70Cl2SSiZr
Molecular Weight785.29 g/mol
Exact Mass782.34
IUPAC Namecarbanide;[4-(3,5-ditert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-dimethylsilane;dichlorozirconium(2+)
SMILESCC1CC2C(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)CCCC2C1[Si](C)(C)C1C(C)C(C)C2C3CCCCC3SC21.Cl[Zr+2]Cl.[CH3-].[CH3-]
InChIInChI=1S/C39H64SSi.2CH3.2ClH.Zr/c1-23-19-32-29(26-20-27(38(4,5)6)22-28(21-26)39(7,8)9)16-14-17-30(32)36(23)41(10,11)37-25(3)24(2)34-31-15-12-13-18-33(31)40-35(34)37;;;;;/h20-25,29-37H,12-19H2,1-11H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2
InChIKeyOGUFEWATKVMRJD-UHFFFAOYSA-L
XLogP14.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.29
LogP ≤ 514.12
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'}

Analyze carbanide;[4-(3,5-ditert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-dimethylsilane;dichlorozirconium(2+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbanide;[4-(3,5-ditert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-dimethylsilane;dichlorozirconium(2+)?
The IUPAC name of carbanide;[4-(3,5-ditert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-dimethylsilane;dichlorozirconium(2+) (CID 162298356) is carbanide;[4-(3,5-ditert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-dimethylsilane;dichlorozirconium(2+).
What is the SMILES notation for carbanide;[4-(3,5-ditert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-dimethylsilane;dichlorozirconium(2+)?
The canonical SMILES for carbanide;[4-(3,5-ditert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-dimethylsilane;dichlorozirconium(2+) is CC1CC2C(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)CCCC2C1[Si](C)(C)C1C(C)C(C)C2C3CCCCC3SC21.Cl[Zr+2]Cl.[CH3-].[CH3-].
What is the InChIKey of carbanide;[4-(3,5-ditert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-dimethylsilane;dichlorozirconium(2+)?
The InChIKey is OGUFEWATKVMRJD-UHFFFAOYSA-L. The full InChI is InChI=1S/C39H64SSi.2CH3.2ClH.Zr/c1-23-19-32-29(26-20-27(38(4,5)6)22-28(21-26)39(7,8)9)16-14-17-30(32)36(23)41(10,11)37-25(3)24(2)34-31-15-12-13-18-33(31)40-35(34)37;;;;;/h20-25,29-37H,12-19H2,1-11H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2.
What are the key properties of carbanide;[4-(3,5-ditert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-dimethylsilane;dichlorozirconium(2+)?
carbanide;[4-(3,5-ditert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-dimethylsilane;dichlorozirconium(2+) has a molecular weight of 785.29 g/mol, XLogP of 14.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;[4-(3,5-ditert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-dimethylsilane;dichlorozirconium(2+) is sourced from PubChem (CID 162298356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).