carbanide;cyclohexane;dichlorozirconium;bis(2,4-dimethyl-1H-inden-1-ide)

C29H36Cl2Zr-4 — CID 173008328

IUPACcarbanide;cyclohexane;dichlorozirconium;bis(2,4-dimethyl-1H-inden-1-ide)
SMILESCc1cc2c(C)cccc2[cH-]1.Cc1cc2c(C)cccc2[cH-]1.Cl[Zr]Cl.[CH-]1CCCCC1.[CH3-]
InChIInChI=1S/2C11H11.C6H11.CH3.2ClH.Zr/c2*1-8-6-10-5-3-4-9(2)11(10)7-8;1-2-4-6-5-3-1;;;;/h2*3-7H,1-2H3;1H,2-6H2;1H3;2*1H;/q4*-1;;;+2/p-2
InChIKeyVOAJNXDXAPYBRO-UHFFFAOYSA-L
MW546.74 g/mol
LogP10.33
Rot. Bonds

About carbanide;cyclohexane;dichlorozirconium;bis(2,4-dimethyl-1H-inden-1-ide)

carbanide;cyclohexane;dichlorozirconium;bis(2,4-dimethyl-1H-inden-1-ide) (PubChem CID 173008328) has the molecular formula C29H36Cl2Zr-4 and a molecular weight of 546.74 g/mol. Its IUPAC name is carbanide;cyclohexane;dichlorozirconium;bis(2,4-dimethyl-1H-inden-1-ide).

Molecular Properties

Compound Namecarbanide;cyclohexane;dichlorozirconium;bis(2,4-dimethyl-1H-inden-1-ide)
PubChem CID173008328
Molecular FormulaC29H36Cl2Zr-4
Molecular Weight546.74 g/mol
Exact Mass544.13
IUPAC Namecarbanide;cyclohexane;dichlorozirconium;bis(2,4-dimethyl-1H-inden-1-ide)
SMILESCc1cc2c(C)cccc2[cH-]1.Cc1cc2c(C)cccc2[cH-]1.Cl[Zr]Cl.[CH-]1CCCCC1.[CH3-]
InChIInChI=1S/2C11H11.C6H11.CH3.2ClH.Zr/c2*1-8-6-10-5-3-4-9(2)11(10)7-8;1-2-4-6-5-3-1;;;;/h2*3-7H,1-2H3;1H,2-6H2;1H3;2*1H;/q4*-1;;;+2/p-2
InChIKeyVOAJNXDXAPYBRO-UHFFFAOYSA-L
XLogP10.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.74
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbanide;cyclohexane;dichlorozirconium;bis(2,4-dimethyl-1H-inden-1-ide)?
The IUPAC name of carbanide;cyclohexane;dichlorozirconium;bis(2,4-dimethyl-1H-inden-1-ide) (CID 173008328) is carbanide;cyclohexane;dichlorozirconium;bis(2,4-dimethyl-1H-inden-1-ide).
What is the SMILES notation for carbanide;cyclohexane;dichlorozirconium;bis(2,4-dimethyl-1H-inden-1-ide)?
The canonical SMILES for carbanide;cyclohexane;dichlorozirconium;bis(2,4-dimethyl-1H-inden-1-ide) is Cc1cc2c(C)cccc2[cH-]1.Cc1cc2c(C)cccc2[cH-]1.Cl[Zr]Cl.[CH-]1CCCCC1.[CH3-].
What is the InChIKey of carbanide;cyclohexane;dichlorozirconium;bis(2,4-dimethyl-1H-inden-1-ide)?
The InChIKey is VOAJNXDXAPYBRO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H11.C6H11.CH3.2ClH.Zr/c2*1-8-6-10-5-3-4-9(2)11(10)7-8;1-2-4-6-5-3-1;;;;/h2*3-7H,1-2H3;1H,2-6H2;1H3;2*1H;/q4*-1;;;+2/p-2.
What are the key properties of carbanide;cyclohexane;dichlorozirconium;bis(2,4-dimethyl-1H-inden-1-ide)?
carbanide;cyclohexane;dichlorozirconium;bis(2,4-dimethyl-1H-inden-1-ide) has a molecular weight of 546.74 g/mol, XLogP of 10.33, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;cyclohexane;dichlorozirconium;bis(2,4-dimethyl-1H-inden-1-ide) is sourced from PubChem (CID 173008328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).