carbanide;bis(1-(cyclopentylmethyl)-3,5-dimethylbenzene);dichlorozirconium(2+)

C30H46Cl2Zr — CID 162285999

IUPACcarbanide;bis(1-(cyclopentylmethyl)-3,5-dimethylbenzene);dichlorozirconium(2+)
SMILESCc1cc(C)cc(CC2CCCC2)c1.Cc1cc(C)cc(CC2CCCC2)c1.Cl[Zr+2]Cl.[CH3-].[CH3-]
InChIInChI=1S/2C14H20.2CH3.2ClH.Zr/c2*1-11-7-12(2)9-14(8-11)10-13-5-3-4-6-13;;;;;/h2*7-9,13H,3-6,10H2,1-2H3;2*1H3;2*1H;/q;;2*-1;;;+4/p-2
InChIKeyIGXXIHWSKVEESP-UHFFFAOYSA-L
MW568.83 g/mol
LogP10.35
Rot. Bonds4

About carbanide;bis(1-(cyclopentylmethyl)-3,5-dimethylbenzene);dichlorozirconium(2+)

carbanide;bis(1-(cyclopentylmethyl)-3,5-dimethylbenzene);dichlorozirconium(2+) (PubChem CID 162285999) has the molecular formula C30H46Cl2Zr and a molecular weight of 568.83 g/mol. Its IUPAC name is carbanide;bis(1-(cyclopentylmethyl)-3,5-dimethylbenzene);dichlorozirconium(2+).

Molecular Properties

Compound Namecarbanide;bis(1-(cyclopentylmethyl)-3,5-dimethylbenzene);dichlorozirconium(2+)
PubChem CID162285999
Molecular FormulaC30H46Cl2Zr
Molecular Weight568.83 g/mol
Exact Mass566.20
IUPAC Namecarbanide;bis(1-(cyclopentylmethyl)-3,5-dimethylbenzene);dichlorozirconium(2+)
SMILESCc1cc(C)cc(CC2CCCC2)c1.Cc1cc(C)cc(CC2CCCC2)c1.Cl[Zr+2]Cl.[CH3-].[CH3-]
InChIInChI=1S/2C14H20.2CH3.2ClH.Zr/c2*1-11-7-12(2)9-14(8-11)10-13-5-3-4-6-13;;;;;/h2*7-9,13H,3-6,10H2,1-2H3;2*1H3;2*1H;/q;;2*-1;;;+4/p-2
InChIKeyIGXXIHWSKVEESP-UHFFFAOYSA-L
XLogP10.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.83
LogP ≤ 510.35
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;bis(1-(cyclopentylmethyl)-3,5-dimethylbenzene);dichlorozirconium(2+)?
The IUPAC name of carbanide;bis(1-(cyclopentylmethyl)-3,5-dimethylbenzene);dichlorozirconium(2+) (CID 162285999) is carbanide;bis(1-(cyclopentylmethyl)-3,5-dimethylbenzene);dichlorozirconium(2+).
What is the SMILES notation for carbanide;bis(1-(cyclopentylmethyl)-3,5-dimethylbenzene);dichlorozirconium(2+)?
The canonical SMILES for carbanide;bis(1-(cyclopentylmethyl)-3,5-dimethylbenzene);dichlorozirconium(2+) is Cc1cc(C)cc(CC2CCCC2)c1.Cc1cc(C)cc(CC2CCCC2)c1.Cl[Zr+2]Cl.[CH3-].[CH3-].
What is the InChIKey of carbanide;bis(1-(cyclopentylmethyl)-3,5-dimethylbenzene);dichlorozirconium(2+)?
The InChIKey is IGXXIHWSKVEESP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H20.2CH3.2ClH.Zr/c2*1-11-7-12(2)9-14(8-11)10-13-5-3-4-6-13;;;;;/h2*7-9,13H,3-6,10H2,1-2H3;2*1H3;2*1H;/q;;2*-1;;;+4/p-2.
What are the key properties of carbanide;bis(1-(cyclopentylmethyl)-3,5-dimethylbenzene);dichlorozirconium(2+)?
carbanide;bis(1-(cyclopentylmethyl)-3,5-dimethylbenzene);dichlorozirconium(2+) has a molecular weight of 568.83 g/mol, XLogP of 10.35, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;bis(1-(cyclopentylmethyl)-3,5-dimethylbenzene);dichlorozirconium(2+) is sourced from PubChem (CID 162285999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).