carbanide;bis(1-(cyclopentylmethyl)-4-fluorobenzene);dichlorozirconium(2+)

C26H36Cl2F2Zr — CID 162298590

IUPACcarbanide;bis(1-(cyclopentylmethyl)-4-fluorobenzene);dichlorozirconium(2+)
SMILESCl[Zr+2]Cl.Fc1ccc(CC2CCCC2)cc1.Fc1ccc(CC2CCCC2)cc1.[CH3-].[CH3-]
InChIInChI=1S/2C12H15F.2CH3.2ClH.Zr/c2*13-12-7-5-11(6-8-12)9-10-3-1-2-4-10;;;;;/h2*5-8,10H,1-4,9H2;2*1H3;2*1H;/q;;2*-1;;;+4/p-2
InChIKeyUTVJROZUXNBBRN-UHFFFAOYSA-L
MW548.70 g/mol
LogP9.39
Rot. Bonds4

About carbanide;bis(1-(cyclopentylmethyl)-4-fluorobenzene);dichlorozirconium(2+)

carbanide;bis(1-(cyclopentylmethyl)-4-fluorobenzene);dichlorozirconium(2+) (PubChem CID 162298590) has the molecular formula C26H36Cl2F2Zr and a molecular weight of 548.70 g/mol. Its IUPAC name is carbanide;bis(1-(cyclopentylmethyl)-4-fluorobenzene);dichlorozirconium(2+).

Molecular Properties

Compound Namecarbanide;bis(1-(cyclopentylmethyl)-4-fluorobenzene);dichlorozirconium(2+)
PubChem CID162298590
Molecular FormulaC26H36Cl2F2Zr
Molecular Weight548.70 g/mol
Exact Mass546.12
IUPAC Namecarbanide;bis(1-(cyclopentylmethyl)-4-fluorobenzene);dichlorozirconium(2+)
SMILESCl[Zr+2]Cl.Fc1ccc(CC2CCCC2)cc1.Fc1ccc(CC2CCCC2)cc1.[CH3-].[CH3-]
InChIInChI=1S/2C12H15F.2CH3.2ClH.Zr/c2*13-12-7-5-11(6-8-12)9-10-3-1-2-4-10;;;;;/h2*5-8,10H,1-4,9H2;2*1H3;2*1H;/q;;2*-1;;;+4/p-2
InChIKeyUTVJROZUXNBBRN-UHFFFAOYSA-L
XLogP9.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.70
LogP ≤ 59.39
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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Related Compounds

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CID 18754946
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1-bromo-4-(cyclohexylmethyl)benzene
CID 54108075
1-(cyclohexylmethyl)-4-methylbenzene
CID 11008690
1-(cyclohexylmethyl)-4-(trifluoromethyl)benzene
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3-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octane
CID 22287007

Frequently Asked Questions

What is the IUPAC name of carbanide;bis(1-(cyclopentylmethyl)-4-fluorobenzene);dichlorozirconium(2+)?
The IUPAC name of carbanide;bis(1-(cyclopentylmethyl)-4-fluorobenzene);dichlorozirconium(2+) (CID 162298590) is carbanide;bis(1-(cyclopentylmethyl)-4-fluorobenzene);dichlorozirconium(2+).
What is the SMILES notation for carbanide;bis(1-(cyclopentylmethyl)-4-fluorobenzene);dichlorozirconium(2+)?
The canonical SMILES for carbanide;bis(1-(cyclopentylmethyl)-4-fluorobenzene);dichlorozirconium(2+) is Cl[Zr+2]Cl.Fc1ccc(CC2CCCC2)cc1.Fc1ccc(CC2CCCC2)cc1.[CH3-].[CH3-].
What is the InChIKey of carbanide;bis(1-(cyclopentylmethyl)-4-fluorobenzene);dichlorozirconium(2+)?
The InChIKey is UTVJROZUXNBBRN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H15F.2CH3.2ClH.Zr/c2*13-12-7-5-11(6-8-12)9-10-3-1-2-4-10;;;;;/h2*5-8,10H,1-4,9H2;2*1H3;2*1H;/q;;2*-1;;;+4/p-2.
What are the key properties of carbanide;bis(1-(cyclopentylmethyl)-4-fluorobenzene);dichlorozirconium(2+)?
carbanide;bis(1-(cyclopentylmethyl)-4-fluorobenzene);dichlorozirconium(2+) has a molecular weight of 548.70 g/mol, XLogP of 9.39, 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)-4-fluorobenzene);dichlorozirconium(2+) is sourced from PubChem (CID 162298590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).