carbanide;dichlorozirconium;bis(2,3-dimethylbutan-2-yl-[(1-methanidyl-2,3,3a,7a-tetrahydro-1H-inden-2-yl)oxy]-dimethylsilane)

C38H68Cl2O2Si2Zr-4 — CID 20678367

IUPACcarbanide;dichlorozirconium;bis(2,3-dimethylbutan-2-yl-[(1-methanidyl-2,3,3a,7a-tetrahydro-1H-inden-2-yl)oxy]-dimethylsilane)
SMILESCl[Zr]Cl.[CH2-]C1C(O[Si](C)(C)C(C)(C)C(C)C)CC2C=CC=CC21.[CH2-]C1C(O[Si](C)(C)C(C)(C)C(C)C)CC2C=CC=CC21.[CH3-].[CH3-]
InChIInChI=1S/2C18H31OSi.2CH3.2ClH.Zr/c2*1-13(2)18(4,5)20(6,7)19-17-12-15-10-8-9-11-16(15)14(17)3;;;;;/h2*8-11,13-17H,3,12H2,1-2,4-7H3;2*1H3;2*1H;/q4*-1;;;+2/p-2
InChIKeyBMYRUBCNKCBEGD-UHFFFAOYSA-L
MW775.26 g/mol
LogP12.73
Rot. Bonds8

About carbanide;dichlorozirconium;bis(2,3-dimethylbutan-2-yl-[(1-methanidyl-2,3,3a,7a-tetrahydro-1H-inden-2-yl)oxy]-dimethylsilane)

carbanide;dichlorozirconium;bis(2,3-dimethylbutan-2-yl-[(1-methanidyl-2,3,3a,7a-tetrahydro-1H-inden-2-yl)oxy]-dimethylsilane) (PubChem CID 20678367) has the molecular formula C38H68Cl2O2Si2Zr-4 and a molecular weight of 775.26 g/mol. Its IUPAC name is carbanide;dichlorozirconium;bis(2,3-dimethylbutan-2-yl-[(1-methanidyl-2,3,3a,7a-tetrahydro-1H-inden-2-yl)oxy]-dimethylsilane).

Molecular Properties

Compound Namecarbanide;dichlorozirconium;bis(2,3-dimethylbutan-2-yl-[(1-methanidyl-2,3,3a,7a-tetrahydro-1H-inden-2-yl)oxy]-dimethylsilane)
PubChem CID20678367
Molecular FormulaC38H68Cl2O2Si2Zr-4
Molecular Weight775.26 g/mol
Exact Mass772.32
IUPAC Namecarbanide;dichlorozirconium;bis(2,3-dimethylbutan-2-yl-[(1-methanidyl-2,3,3a,7a-tetrahydro-1H-inden-2-yl)oxy]-dimethylsilane)
SMILESCl[Zr]Cl.[CH2-]C1C(O[Si](C)(C)C(C)(C)C(C)C)CC2C=CC=CC21.[CH2-]C1C(O[Si](C)(C)C(C)(C)C(C)C)CC2C=CC=CC21.[CH3-].[CH3-]
InChIInChI=1S/2C18H31OSi.2CH3.2ClH.Zr/c2*1-13(2)18(4,5)20(6,7)19-17-12-15-10-8-9-11-16(15)14(17)3;;;;;/h2*8-11,13-17H,3,12H2,1-2,4-7H3;2*1H3;2*1H;/q4*-1;;;+2/p-2
InChIKeyBMYRUBCNKCBEGD-UHFFFAOYSA-L
XLogP12.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.26
LogP ≤ 512.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3,3-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride
CID 18622729
[2,2-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride
CID 18622844
bis[2-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane
CID 18736444
CID 18736445
CID 18736445
bis(tert-butyl-[(1-methanidyl-2,3,3a,7a-tetrahydro-1H-inden-2-yl)oxy]-dimethylsilane);carbanide;dichlorozirconium
CID 20678370
[1-[2-(2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)ethyl]-2,3,3a,7a-tetrahydro-1H-inden-2-yl]oxy-di(propan-2-yl)-prop-2-enylsilane
CID 58630452
2,3,3a,7a-tetrahydro-1H-inden-1-yloxy-(2-bicyclo[2.2.1]hept-5-enyl)-dimethylsilane
CID 58630456
2,3,3a,7a-tetrahydro-1H-inden-2-yloxy-(2-bicyclo[2.2.1]hept-5-enyl)-dimethylsilane
CID 58630457
[1-[2-[2-[di(propan-2-yl)-prop-2-enylsilyl]oxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]ethyl]-2,3,3a,7a-tetrahydro-1H-inden-2-yl]oxy-di(propan-2-yl)-prop-2-enylsilane
CID 58630461
but-3-enyl-[[1-[2-[2-[but-3-enyl-di(propan-2-yl)silyl]oxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]ethyl]-2,3,3a,7a-tetrahydro-1H-inden-2-yl]oxy]-di(propan-2-yl)silane
CID 58630463
[3-[2-[3-[di(propan-2-yl)-prop-2-enylsilyl]oxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]ethyl]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]oxy-di(propan-2-yl)-prop-2-enylsilane
CID 58630468
carbanide;dichlorozirconium;bis([3-methanidyl-1-tri(propan-2-yl)silyloxy-2,3,3a,7a-tetrahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane)
CID 58666136

Frequently Asked Questions

What is the IUPAC name of carbanide;dichlorozirconium;bis(2,3-dimethylbutan-2-yl-[(1-methanidyl-2,3,3a,7a-tetrahydro-1H-inden-2-yl)oxy]-dimethylsilane)?
The IUPAC name of carbanide;dichlorozirconium;bis(2,3-dimethylbutan-2-yl-[(1-methanidyl-2,3,3a,7a-tetrahydro-1H-inden-2-yl)oxy]-dimethylsilane) (CID 20678367) is carbanide;dichlorozirconium;bis(2,3-dimethylbutan-2-yl-[(1-methanidyl-2,3,3a,7a-tetrahydro-1H-inden-2-yl)oxy]-dimethylsilane).
What is the SMILES notation for carbanide;dichlorozirconium;bis(2,3-dimethylbutan-2-yl-[(1-methanidyl-2,3,3a,7a-tetrahydro-1H-inden-2-yl)oxy]-dimethylsilane)?
The canonical SMILES for carbanide;dichlorozirconium;bis(2,3-dimethylbutan-2-yl-[(1-methanidyl-2,3,3a,7a-tetrahydro-1H-inden-2-yl)oxy]-dimethylsilane) is Cl[Zr]Cl.[CH2-]C1C(O[Si](C)(C)C(C)(C)C(C)C)CC2C=CC=CC21.[CH2-]C1C(O[Si](C)(C)C(C)(C)C(C)C)CC2C=CC=CC21.[CH3-].[CH3-].
What is the InChIKey of carbanide;dichlorozirconium;bis(2,3-dimethylbutan-2-yl-[(1-methanidyl-2,3,3a,7a-tetrahydro-1H-inden-2-yl)oxy]-dimethylsilane)?
The InChIKey is BMYRUBCNKCBEGD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H31OSi.2CH3.2ClH.Zr/c2*1-13(2)18(4,5)20(6,7)19-17-12-15-10-8-9-11-16(15)14(17)3;;;;;/h2*8-11,13-17H,3,12H2,1-2,4-7H3;2*1H3;2*1H;/q4*-1;;;+2/p-2.
What are the key properties of carbanide;dichlorozirconium;bis(2,3-dimethylbutan-2-yl-[(1-methanidyl-2,3,3a,7a-tetrahydro-1H-inden-2-yl)oxy]-dimethylsilane)?
carbanide;dichlorozirconium;bis(2,3-dimethylbutan-2-yl-[(1-methanidyl-2,3,3a,7a-tetrahydro-1H-inden-2-yl)oxy]-dimethylsilane) has a molecular weight of 775.26 g/mol, XLogP of 12.73, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;dichlorozirconium;bis(2,3-dimethylbutan-2-yl-[(1-methanidyl-2,3,3a,7a-tetrahydro-1H-inden-2-yl)oxy]-dimethylsilane) is sourced from PubChem (CID 20678367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).