(4-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-cyclopentyl-dimethylsilane;(4-bromo-1H-inden-1-yl)-cyclopenta-2,4-dien-1-yl-dimethylsilane;carbanide;dichlorozirconium;ethane

C35H55Br2Cl2Si2Zr- — CID 162284092

IUPAC(4-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-cyclopentyl-dimethylsilane;(4-bromo-1H-inden-1-yl)-cyclopenta-2,4-dien-1-yl-dimethylsilane;carbanide;dichlorozirconium;ethane
SMILESCC.C[Si](C)(C1C=CC=C1)C1C=Cc2c(Br)cccc21.C[Si](C)(C1CCCC1)C1CCC2C(Br)CCCC21.Cl[Zr]Cl.[CH3-]
InChIInChI=1S/C16H29BrSi.C16H17BrSi.C2H6.CH3.2ClH.Zr/c2*1-18(2,12-6-3-4-7-12)16-11-10-13-14(16)8-5-9-15(13)17;1-2;;;;/h12-16H,3-11H2,1-2H3;3-12,16H,1-2H3;1-2H3;1H3;2*1H;/q;;;-1;;;+2/p-2
InChIKeyQLDUYMQKRAWBHV-UHFFFAOYSA-L
MW853.93 g/mol
LogP14.14
Rot. Bonds4

About (4-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-cyclopentyl-dimethylsilane;(4-bromo-1H-inden-1-yl)-cyclopenta-2,4-dien-1-yl-dimethylsilane;carbanide;dichlorozirconium;ethane

(4-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-cyclopentyl-dimethylsilane;(4-bromo-1H-inden-1-yl)-cyclopenta-2,4-dien-1-yl-dimethylsilane;carbanide;dichlorozirconium;ethane (PubChem CID 162284092) has the molecular formula C35H55Br2Cl2Si2Zr- and a molecular weight of 853.93 g/mol. Its IUPAC name is (4-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-cyclopentyl-dimethylsilane;(4-bromo-1H-inden-1-yl)-cyclopenta-2,4-dien-1-yl-dimethylsilane;carbanide;dichlorozirconium;ethane.

Molecular Properties

Compound Name(4-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-cyclopentyl-dimethylsilane;(4-bromo-1H-inden-1-yl)-cyclopenta-2,4-dien-1-yl-dimethylsilane;carbanide;dichlorozirconium;ethane
PubChem CID162284092
Molecular FormulaC35H55Br2Cl2Si2Zr-
Molecular Weight853.93 g/mol
Exact Mass849.06
IUPAC Name(4-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-cyclopentyl-dimethylsilane;(4-bromo-1H-inden-1-yl)-cyclopenta-2,4-dien-1-yl-dimethylsilane;carbanide;dichlorozirconium;ethane
SMILESCC.C[Si](C)(C1C=CC=C1)C1C=Cc2c(Br)cccc21.C[Si](C)(C1CCCC1)C1CCC2C(Br)CCCC21.Cl[Zr]Cl.[CH3-]
InChIInChI=1S/C16H29BrSi.C16H17BrSi.C2H6.CH3.2ClH.Zr/c2*1-18(2,12-6-3-4-7-12)16-11-10-13-14(16)8-5-9-15(13)17;1-2;;;;/h12-16H,3-11H2,1-2H3;3-12,16H,1-2H3;1-2H3;1H3;2*1H;/q;;;-1;;;+2/p-2
InChIKeyQLDUYMQKRAWBHV-UHFFFAOYSA-L
XLogP14.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.93
LogP ≤ 514.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 (4-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-cyclopentyl-dimethylsilane;(4-bromo-1H-inden-1-yl)-cyclopenta-2,4-dien-1-yl-dimethylsilane;carbanide;dichlorozirconium;ethane?
The IUPAC name of (4-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-cyclopentyl-dimethylsilane;(4-bromo-1H-inden-1-yl)-cyclopenta-2,4-dien-1-yl-dimethylsilane;carbanide;dichlorozirconium;ethane (CID 162284092) is (4-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-cyclopentyl-dimethylsilane;(4-bromo-1H-inden-1-yl)-cyclopenta-2,4-dien-1-yl-dimethylsilane;carbanide;dichlorozirconium;ethane.
What is the SMILES notation for (4-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-cyclopentyl-dimethylsilane;(4-bromo-1H-inden-1-yl)-cyclopenta-2,4-dien-1-yl-dimethylsilane;carbanide;dichlorozirconium;ethane?
The canonical SMILES for (4-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-cyclopentyl-dimethylsilane;(4-bromo-1H-inden-1-yl)-cyclopenta-2,4-dien-1-yl-dimethylsilane;carbanide;dichlorozirconium;ethane is CC.C[Si](C)(C1C=CC=C1)C1C=Cc2c(Br)cccc21.C[Si](C)(C1CCCC1)C1CCC2C(Br)CCCC21.Cl[Zr]Cl.[CH3-].
What is the InChIKey of (4-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-cyclopentyl-dimethylsilane;(4-bromo-1H-inden-1-yl)-cyclopenta-2,4-dien-1-yl-dimethylsilane;carbanide;dichlorozirconium;ethane?
The InChIKey is QLDUYMQKRAWBHV-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H29BrSi.C16H17BrSi.C2H6.CH3.2ClH.Zr/c2*1-18(2,12-6-3-4-7-12)16-11-10-13-14(16)8-5-9-15(13)17;1-2;;;;/h12-16H,3-11H2,1-2H3;3-12,16H,1-2H3;1-2H3;1H3;2*1H;/q;;;-1;;;+2/p-2.
What are the key properties of (4-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-cyclopentyl-dimethylsilane;(4-bromo-1H-inden-1-yl)-cyclopenta-2,4-dien-1-yl-dimethylsilane;carbanide;dichlorozirconium;ethane?
(4-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-cyclopentyl-dimethylsilane;(4-bromo-1H-inden-1-yl)-cyclopenta-2,4-dien-1-yl-dimethylsilane;carbanide;dichlorozirconium;ethane has a molecular weight of 853.93 g/mol, XLogP of 14.14, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-cyclopentyl-dimethylsilane;(4-bromo-1H-inden-1-yl)-cyclopenta-2,4-dien-1-yl-dimethylsilane;carbanide;dichlorozirconium;ethane is sourced from PubChem (CID 162284092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).