4-bromo-7-[(7-bromo-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)sulfanyl]-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;4-bromo-7-[(7-bromo-2-methyl-3H-inden-4-yl)sulfanyl]-2-methyl-1H-indene;carbanide;dichlorozirconium(2+)

C42H54Br4Cl2S2Zr — CID 162286298

IUPAC4-bromo-7-[(7-bromo-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)sulfanyl]-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;4-bromo-7-[(7-bromo-2-methyl-3H-inden-4-yl)sulfanyl]-2-methyl-1H-indene;carbanide;dichlorozirconium(2+)
SMILESCC1=Cc2c(Br)ccc(Sc3ccc(Br)c4c3CC(C)=C4)c2C1.CC1CC2C(Br)CCC(SC3CCC(Br)C4CC(C)CC34)C2C1.Cl[Zr+2]Cl.[CH3-].[CH3-]
InChIInChI=1S/C20H32Br2S.C20H16Br2S.2CH3.2ClH.Zr/c2*1-11-7-13-15(9-11)19(5-3-17(13)21)23-20-6-4-18(22)14-8-12(2)10-16(14)20;;;;;/h11-20H,3-10H2,1-2H3;3-8H,9-10H2,1-2H3;2*1H3;2*1H;/q;;2*-1;;;+4/p-2
InChIKeyYAFYLCWDXGKNGB-UHFFFAOYSA-L
MW1104.77 g/mol
LogP16.45
Rot. Bonds4

About 4-bromo-7-[(7-bromo-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)sulfanyl]-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;4-bromo-7-[(7-bromo-2-methyl-3H-inden-4-yl)sulfanyl]-2-methyl-1H-indene;carbanide;dichlorozirconium(2+)

4-bromo-7-[(7-bromo-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)sulfanyl]-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;4-bromo-7-[(7-bromo-2-methyl-3H-inden-4-yl)sulfanyl]-2-methyl-1H-indene;carbanide;dichlorozirconium(2+) (PubChem CID 162286298) has the molecular formula C42H54Br4Cl2S2Zr and a molecular weight of 1104.77 g/mol. Its IUPAC name is 4-bromo-7-[(7-bromo-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)sulfanyl]-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;4-bromo-7-[(7-bromo-2-methyl-3H-inden-4-yl)sulfanyl]-2-methyl-1H-indene;carbanide;dichlorozirconium(2+).

Molecular Properties

Compound Name4-bromo-7-[(7-bromo-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)sulfanyl]-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;4-bromo-7-[(7-bromo-2-methyl-3H-inden-4-yl)sulfanyl]-2-methyl-1H-indene;carbanide;dichlorozirconium(2+)
PubChem CID162286298
Molecular FormulaC42H54Br4Cl2S2Zr
Molecular Weight1104.77 g/mol
Exact Mass1097.88
IUPAC Name4-bromo-7-[(7-bromo-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)sulfanyl]-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;4-bromo-7-[(7-bromo-2-methyl-3H-inden-4-yl)sulfanyl]-2-methyl-1H-indene;carbanide;dichlorozirconium(2+)
SMILESCC1=Cc2c(Br)ccc(Sc3ccc(Br)c4c3CC(C)=C4)c2C1.CC1CC2C(Br)CCC(SC3CCC(Br)C4CC(C)CC34)C2C1.Cl[Zr+2]Cl.[CH3-].[CH3-]
InChIInChI=1S/C20H32Br2S.C20H16Br2S.2CH3.2ClH.Zr/c2*1-11-7-13-15(9-11)19(5-3-17(13)21)23-20-6-4-18(22)14-8-12(2)10-16(14)20;;;;;/h11-20H,3-10H2,1-2H3;3-8H,9-10H2,1-2H3;2*1H3;2*1H;/q;;2*-1;;;+4/p-2
InChIKeyYAFYLCWDXGKNGB-UHFFFAOYSA-L
XLogP16.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001104.77
LogP ≤ 516.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-7-[(7-bromo-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)sulfanyl]-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;4-bromo-7-[(7-bromo-2-methyl-3H-inden-4-yl)sulfanyl]-2-methyl-1H-indene;carbanide;dichlorozirconium(2+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-[(7-bromo-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)sulfanyl]-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;4-bromo-7-[(7-bromo-2-methyl-3H-inden-4-yl)sulfanyl]-2-methyl-1H-indene;carbanide;dichlorozirconium(2+)?
The IUPAC name of 4-bromo-7-[(7-bromo-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)sulfanyl]-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;4-bromo-7-[(7-bromo-2-methyl-3H-inden-4-yl)sulfanyl]-2-methyl-1H-indene;carbanide;dichlorozirconium(2+) (CID 162286298) is 4-bromo-7-[(7-bromo-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)sulfanyl]-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;4-bromo-7-[(7-bromo-2-methyl-3H-inden-4-yl)sulfanyl]-2-methyl-1H-indene;carbanide;dichlorozirconium(2+).
What is the SMILES notation for 4-bromo-7-[(7-bromo-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)sulfanyl]-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;4-bromo-7-[(7-bromo-2-methyl-3H-inden-4-yl)sulfanyl]-2-methyl-1H-indene;carbanide;dichlorozirconium(2+)?
The canonical SMILES for 4-bromo-7-[(7-bromo-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)sulfanyl]-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;4-bromo-7-[(7-bromo-2-methyl-3H-inden-4-yl)sulfanyl]-2-methyl-1H-indene;carbanide;dichlorozirconium(2+) is CC1=Cc2c(Br)ccc(Sc3ccc(Br)c4c3CC(C)=C4)c2C1.CC1CC2C(Br)CCC(SC3CCC(Br)C4CC(C)CC34)C2C1.Cl[Zr+2]Cl.[CH3-].[CH3-].
What is the InChIKey of 4-bromo-7-[(7-bromo-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)sulfanyl]-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;4-bromo-7-[(7-bromo-2-methyl-3H-inden-4-yl)sulfanyl]-2-methyl-1H-indene;carbanide;dichlorozirconium(2+)?
The InChIKey is YAFYLCWDXGKNGB-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H32Br2S.C20H16Br2S.2CH3.2ClH.Zr/c2*1-11-7-13-15(9-11)19(5-3-17(13)21)23-20-6-4-18(22)14-8-12(2)10-16(14)20;;;;;/h11-20H,3-10H2,1-2H3;3-8H,9-10H2,1-2H3;2*1H3;2*1H;/q;;2*-1;;;+4/p-2.
What are the key properties of 4-bromo-7-[(7-bromo-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)sulfanyl]-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;4-bromo-7-[(7-bromo-2-methyl-3H-inden-4-yl)sulfanyl]-2-methyl-1H-indene;carbanide;dichlorozirconium(2+)?
4-bromo-7-[(7-bromo-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)sulfanyl]-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;4-bromo-7-[(7-bromo-2-methyl-3H-inden-4-yl)sulfanyl]-2-methyl-1H-indene;carbanide;dichlorozirconium(2+) has a molecular weight of 1104.77 g/mol, XLogP of 16.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-[(7-bromo-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)sulfanyl]-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;4-bromo-7-[(7-bromo-2-methyl-3H-inden-4-yl)sulfanyl]-2-methyl-1H-indene;carbanide;dichlorozirconium(2+) is sourced from PubChem (CID 162286298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).