carbanide;[4-(3,5-ditert-butyl-4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-[dimethyl-[3-(trimethylsilylmethyl)cyclopentyl]silyl]-dimethylsilane;dichlorozirconium(2+)

C39H74Cl2OSi3Zr — CID 162293983

IUPACcarbanide;[4-(3,5-ditert-butyl-4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-[dimethyl-[3-(trimethylsilylmethyl)cyclopentyl]silyl]-dimethylsilane;dichlorozirconium(2+)
SMILESCOc1c(C(C)(C)C)cc(C2CCCC3C2CCC3[Si](C)(C)[Si](C)(C)C2CCC(C[Si](C)(C)C)C2)cc1C(C)(C)C.Cl[Zr+2]Cl.[CH3-].[CH3-]
InChIInChI=1S/C37H68OSi3.2CH3.2ClH.Zr/c1-36(2,3)32-23-27(24-33(35(32)38-7)37(4,5)6)29-16-15-17-31-30(29)20-21-34(31)41(13,14)40(11,12)28-19-18-26(22-28)25-39(8,9)10;;;;;/h23-24,26,28-31,34H,15-22,25H2,1-14H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2
InChIKeyXLKZHSAGXMQXIT-UHFFFAOYSA-L
MW805.41 g/mol
LogP14.23
Rot. Bonds7

About carbanide;[4-(3,5-ditert-butyl-4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-[dimethyl-[3-(trimethylsilylmethyl)cyclopentyl]silyl]-dimethylsilane;dichlorozirconium(2+)

carbanide;[4-(3,5-ditert-butyl-4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-[dimethyl-[3-(trimethylsilylmethyl)cyclopentyl]silyl]-dimethylsilane;dichlorozirconium(2+) (PubChem CID 162293983) has the molecular formula C39H74Cl2OSi3Zr and a molecular weight of 805.41 g/mol. Its IUPAC name is carbanide;[4-(3,5-ditert-butyl-4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-[dimethyl-[3-(trimethylsilylmethyl)cyclopentyl]silyl]-dimethylsilane;dichlorozirconium(2+).

Molecular Properties

Compound Namecarbanide;[4-(3,5-ditert-butyl-4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-[dimethyl-[3-(trimethylsilylmethyl)cyclopentyl]silyl]-dimethylsilane;dichlorozirconium(2+)
PubChem CID162293983
Molecular FormulaC39H74Cl2OSi3Zr
Molecular Weight805.41 g/mol
Exact Mass802.35
IUPAC Namecarbanide;[4-(3,5-ditert-butyl-4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-[dimethyl-[3-(trimethylsilylmethyl)cyclopentyl]silyl]-dimethylsilane;dichlorozirconium(2+)
SMILESCOc1c(C(C)(C)C)cc(C2CCCC3C2CCC3[Si](C)(C)[Si](C)(C)C2CCC(C[Si](C)(C)C)C2)cc1C(C)(C)C.Cl[Zr+2]Cl.[CH3-].[CH3-]
InChIInChI=1S/C37H68OSi3.2CH3.2ClH.Zr/c1-36(2,3)32-23-27(24-33(35(32)38-7)37(4,5)6)29-16-15-17-31-30(29)20-21-34(31)41(13,14)40(11,12)28-19-18-26(22-28)25-39(8,9)10;;;;;/h23-24,26,28-31,34H,15-22,25H2,1-14H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2
InChIKeyXLKZHSAGXMQXIT-UHFFFAOYSA-L
XLogP14.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.41
LogP ≤ 514.23
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-butyl-4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-[dimethyl-[3-(trimethylsilylmethyl)cyclopentyl]silyl]-dimethylsilane;dichlorozirconium(2+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of carbanide;[4-(3,5-ditert-butyl-4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-[dimethyl-[3-(trimethylsilylmethyl)cyclopentyl]silyl]-dimethylsilane;dichlorozirconium(2+)?
The IUPAC name of carbanide;[4-(3,5-ditert-butyl-4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-[dimethyl-[3-(trimethylsilylmethyl)cyclopentyl]silyl]-dimethylsilane;dichlorozirconium(2+) (CID 162293983) is carbanide;[4-(3,5-ditert-butyl-4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-[dimethyl-[3-(trimethylsilylmethyl)cyclopentyl]silyl]-dimethylsilane;dichlorozirconium(2+).
What is the SMILES notation for carbanide;[4-(3,5-ditert-butyl-4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-[dimethyl-[3-(trimethylsilylmethyl)cyclopentyl]silyl]-dimethylsilane;dichlorozirconium(2+)?
The canonical SMILES for carbanide;[4-(3,5-ditert-butyl-4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-[dimethyl-[3-(trimethylsilylmethyl)cyclopentyl]silyl]-dimethylsilane;dichlorozirconium(2+) is COc1c(C(C)(C)C)cc(C2CCCC3C2CCC3[Si](C)(C)[Si](C)(C)C2CCC(C[Si](C)(C)C)C2)cc1C(C)(C)C.Cl[Zr+2]Cl.[CH3-].[CH3-].
What is the InChIKey of carbanide;[4-(3,5-ditert-butyl-4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-[dimethyl-[3-(trimethylsilylmethyl)cyclopentyl]silyl]-dimethylsilane;dichlorozirconium(2+)?
The InChIKey is XLKZHSAGXMQXIT-UHFFFAOYSA-L. The full InChI is InChI=1S/C37H68OSi3.2CH3.2ClH.Zr/c1-36(2,3)32-23-27(24-33(35(32)38-7)37(4,5)6)29-16-15-17-31-30(29)20-21-34(31)41(13,14)40(11,12)28-19-18-26(22-28)25-39(8,9)10;;;;;/h23-24,26,28-31,34H,15-22,25H2,1-14H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2.
What are the key properties of carbanide;[4-(3,5-ditert-butyl-4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-[dimethyl-[3-(trimethylsilylmethyl)cyclopentyl]silyl]-dimethylsilane;dichlorozirconium(2+)?
carbanide;[4-(3,5-ditert-butyl-4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-[dimethyl-[3-(trimethylsilylmethyl)cyclopentyl]silyl]-dimethylsilane;dichlorozirconium(2+) has a molecular weight of 805.41 g/mol, XLogP of 14.23, 7 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-butyl-4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-[dimethyl-[3-(trimethylsilylmethyl)cyclopentyl]silyl]-dimethylsilane;dichlorozirconium(2+) is sourced from PubChem (CID 162293983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).