carbanide;dichlorozirconium(2+);[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

C32H52Cl2OSiZr — CID 162277359

IUPACcarbanide;dichlorozirconium(2+);[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
SMILESC=CC[Si](OC1CC2C=CC=CC2C1CCC1C(C)CC2C=CC=CC21)(C(C)C)C(C)C.Cl[Zr+2]Cl.[CH3-].[CH3-]
InChIInChI=1S/C30H46OSi.2CH3.2ClH.Zr/c1-7-18-32(21(2)3,22(4)5)31-30-20-25-13-9-11-15-28(25)29(30)17-16-26-23(6)19-24-12-8-10-14-27(24)26;;;;;/h7-15,21-30H,1,16-20H2,2-6H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2
InChIKeyVCWHMXMUKRFQPL-UHFFFAOYSA-L
MW642.98 g/mol
LogP10.77
Rot. Bonds9

About carbanide;dichlorozirconium(2+);[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

carbanide;dichlorozirconium(2+);[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 (PubChem CID 162277359) has the molecular formula C32H52Cl2OSiZr and a molecular weight of 642.98 g/mol. Its IUPAC name is carbanide;dichlorozirconium(2+);[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.

Molecular Properties

Compound Namecarbanide;dichlorozirconium(2+);[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
PubChem CID162277359
Molecular FormulaC32H52Cl2OSiZr
Molecular Weight642.98 g/mol
Exact Mass640.22
IUPAC Namecarbanide;dichlorozirconium(2+);[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
SMILESC=CC[Si](OC1CC2C=CC=CC2C1CCC1C(C)CC2C=CC=CC21)(C(C)C)C(C)C.Cl[Zr+2]Cl.[CH3-].[CH3-]
InChIInChI=1S/C30H46OSi.2CH3.2ClH.Zr/c1-7-18-32(21(2)3,22(4)5)31-30-20-25-13-9-11-15-28(25)29(30)17-16-26-23(6)19-24-12-8-10-14-27(24)26;;;;;/h7-15,21-30H,1,16-20H2,2-6H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2
InChIKeyVCWHMXMUKRFQPL-UHFFFAOYSA-L
XLogP10.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.98
LogP ≤ 510.77
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbanide;dichlorozirconium(2+);[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?
The IUPAC name of carbanide;dichlorozirconium(2+);[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 162277359) is carbanide;dichlorozirconium(2+);[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.
What is the SMILES notation for carbanide;dichlorozirconium(2+);[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?
The canonical SMILES for carbanide;dichlorozirconium(2+);[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 is C=CC[Si](OC1CC2C=CC=CC2C1CCC1C(C)CC2C=CC=CC21)(C(C)C)C(C)C.Cl[Zr+2]Cl.[CH3-].[CH3-].
What is the InChIKey of carbanide;dichlorozirconium(2+);[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?
The InChIKey is VCWHMXMUKRFQPL-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H46OSi.2CH3.2ClH.Zr/c1-7-18-32(21(2)3,22(4)5)31-30-20-25-13-9-11-15-28(25)29(30)17-16-26-23(6)19-24-12-8-10-14-27(24)26;;;;;/h7-15,21-30H,1,16-20H2,2-6H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2.
What are the key properties of carbanide;dichlorozirconium(2+);[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?
carbanide;dichlorozirconium(2+);[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 has a molecular weight of 642.98 g/mol, XLogP of 10.77, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;dichlorozirconium(2+);[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 is sourced from PubChem (CID 162277359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).