carbanide;dichlorozirconium(2+);[2,5-dimethyl-3-(2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-dimethyl-(2,4,6-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)silane

C32H52Cl2SSiZr — CID 162285497

IUPACcarbanide;dichlorozirconium(2+);[2,5-dimethyl-3-(2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-dimethyl-(2,4,6-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)silane
SMILESCC1=C(c2ccccc2C)C2CC(C)C([Si](C)(C)C3C(C)CC4C(C)CC(C)CC43)C2S1.Cl[Zr+2]Cl.[CH3-].[CH3-]
InChIInChI=1S/C30H46SSi.2CH3.2ClH.Zr/c1-17-13-19(3)24-15-20(4)29(25(24)14-17)32(7,8)30-21(5)16-26-27(22(6)31-28(26)30)23-12-10-9-11-18(23)2;;;;;/h9-12,17,19-21,24-26,28-30H,13-16H2,1-8H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2
InChIKeyLHBOTRCSRKTWAH-UHFFFAOYSA-L
MW659.05 g/mol
LogP11.56
Rot. Bonds3

About carbanide;dichlorozirconium(2+);[2,5-dimethyl-3-(2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-dimethyl-(2,4,6-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)silane

carbanide;dichlorozirconium(2+);[2,5-dimethyl-3-(2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-dimethyl-(2,4,6-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)silane (PubChem CID 162285497) has the molecular formula C32H52Cl2SSiZr and a molecular weight of 659.05 g/mol. Its IUPAC name is carbanide;dichlorozirconium(2+);[2,5-dimethyl-3-(2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-dimethyl-(2,4,6-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)silane.

Molecular Properties

Compound Namecarbanide;dichlorozirconium(2+);[2,5-dimethyl-3-(2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-dimethyl-(2,4,6-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)silane
PubChem CID162285497
Molecular FormulaC32H52Cl2SSiZr
Molecular Weight659.05 g/mol
Exact Mass656.20
IUPAC Namecarbanide;dichlorozirconium(2+);[2,5-dimethyl-3-(2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-dimethyl-(2,4,6-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)silane
SMILESCC1=C(c2ccccc2C)C2CC(C)C([Si](C)(C)C3C(C)CC4C(C)CC(C)CC43)C2S1.Cl[Zr+2]Cl.[CH3-].[CH3-]
InChIInChI=1S/C30H46SSi.2CH3.2ClH.Zr/c1-17-13-19(3)24-15-20(4)29(25(24)14-17)32(7,8)30-21(5)16-26-27(22(6)31-28(26)30)23-12-10-9-11-18(23)2;;;;;/h9-12,17,19-21,24-26,28-30H,13-16H2,1-8H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2
InChIKeyLHBOTRCSRKTWAH-UHFFFAOYSA-L
XLogP11.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.05
LogP ≤ 511.56
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 carbanide;dichlorozirconium(2+);[2,5-dimethyl-3-(2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-dimethyl-(2,4,6-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)silane?
The IUPAC name of carbanide;dichlorozirconium(2+);[2,5-dimethyl-3-(2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-dimethyl-(2,4,6-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)silane (CID 162285497) is carbanide;dichlorozirconium(2+);[2,5-dimethyl-3-(2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-dimethyl-(2,4,6-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)silane.
What is the SMILES notation for carbanide;dichlorozirconium(2+);[2,5-dimethyl-3-(2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-dimethyl-(2,4,6-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)silane?
The canonical SMILES for carbanide;dichlorozirconium(2+);[2,5-dimethyl-3-(2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-dimethyl-(2,4,6-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)silane is CC1=C(c2ccccc2C)C2CC(C)C([Si](C)(C)C3C(C)CC4C(C)CC(C)CC43)C2S1.Cl[Zr+2]Cl.[CH3-].[CH3-].
What is the InChIKey of carbanide;dichlorozirconium(2+);[2,5-dimethyl-3-(2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-dimethyl-(2,4,6-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)silane?
The InChIKey is LHBOTRCSRKTWAH-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H46SSi.2CH3.2ClH.Zr/c1-17-13-19(3)24-15-20(4)29(25(24)14-17)32(7,8)30-21(5)16-26-27(22(6)31-28(26)30)23-12-10-9-11-18(23)2;;;;;/h9-12,17,19-21,24-26,28-30H,13-16H2,1-8H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2.
What are the key properties of carbanide;dichlorozirconium(2+);[2,5-dimethyl-3-(2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-dimethyl-(2,4,6-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)silane?
carbanide;dichlorozirconium(2+);[2,5-dimethyl-3-(2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-dimethyl-(2,4,6-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)silane has a molecular weight of 659.05 g/mol, XLogP of 11.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;dichlorozirconium(2+);[2,5-dimethyl-3-(2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-dimethyl-(2,4,6-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)silane is sourced from PubChem (CID 162285497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).