carbanide;1-(cyclopentylmethyl)-2-fluorobenzene;1-(cyclopentylmethyl)-2-methylbenzene;dichlorozirconium(2+);methane

C28H43Cl2FZr — CID 162271587

IUPACcarbanide;1-(cyclopentylmethyl)-2-fluorobenzene;1-(cyclopentylmethyl)-2-methylbenzene;dichlorozirconium(2+);methane
SMILESC.Cc1ccccc1CC1CCCC1.Cl[Zr+2]Cl.Fc1ccccc1CC1CCCC1.[CH3-].[CH3-]
InChIInChI=1S/C13H18.C12H15F.CH4.2CH3.2ClH.Zr/c1-11-6-2-5-9-13(11)10-12-7-3-4-8-12;13-12-8-4-3-7-11(12)9-10-5-1-2-6-10;;;;;;/h2,5-6,9,12H,3-4,7-8,10H2,1H3;3-4,7-8,10H,1-2,5-6,9H2;1H4;2*1H3;2*1H;/q;;;2*-1;;;+4/p-2
InChIKeyZBXGBZPNHXDUHL-UHFFFAOYSA-L
MW560.78 g/mol
LogP10.20
Rot. Bonds4

About carbanide;1-(cyclopentylmethyl)-2-fluorobenzene;1-(cyclopentylmethyl)-2-methylbenzene;dichlorozirconium(2+);methane

carbanide;1-(cyclopentylmethyl)-2-fluorobenzene;1-(cyclopentylmethyl)-2-methylbenzene;dichlorozirconium(2+);methane (PubChem CID 162271587) has the molecular formula C28H43Cl2FZr and a molecular weight of 560.78 g/mol. Its IUPAC name is carbanide;1-(cyclopentylmethyl)-2-fluorobenzene;1-(cyclopentylmethyl)-2-methylbenzene;dichlorozirconium(2+);methane.

Molecular Properties

Compound Namecarbanide;1-(cyclopentylmethyl)-2-fluorobenzene;1-(cyclopentylmethyl)-2-methylbenzene;dichlorozirconium(2+);methane
PubChem CID162271587
Molecular FormulaC28H43Cl2FZr
Molecular Weight560.78 g/mol
Exact Mass558.18
IUPAC Namecarbanide;1-(cyclopentylmethyl)-2-fluorobenzene;1-(cyclopentylmethyl)-2-methylbenzene;dichlorozirconium(2+);methane
SMILESC.Cc1ccccc1CC1CCCC1.Cl[Zr+2]Cl.Fc1ccccc1CC1CCCC1.[CH3-].[CH3-]
InChIInChI=1S/C13H18.C12H15F.CH4.2CH3.2ClH.Zr/c1-11-6-2-5-9-13(11)10-12-7-3-4-8-12;13-12-8-4-3-7-11(12)9-10-5-1-2-6-10;;;;;;/h2,5-6,9,12H,3-4,7-8,10H2,1H3;3-4,7-8,10H,1-2,5-6,9H2;1H4;2*1H3;2*1H;/q;;;2*-1;;;+4/p-2
InChIKeyZBXGBZPNHXDUHL-UHFFFAOYSA-L
XLogP10.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.78
LogP ≤ 510.20
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 16212518
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Dichlorozirconium--1,1'-(ethane-1,2-diyl)di(1H-indene) (1/1)
CID 53486413
1-Ethyl-2-(1-phenylethyl)benzene
CID 87844
(3aS,6aS)-3,6-bis(4-fluorophenyl)-1,3a,4,6a-tetrahydropentalene
CID 101579983
Phenyl-o-xylylethane
CID 287165
1,1'-Biphenyl, (1-methylpropyl)-
CID 181594
Benzene, 1-(1-methylpropyl)-2-(phenylmethyl)-
CID 522026
2,2'-Diisopropylbiphenyl
CID 181500
4-Fluoro-2'-methyl-1,1'-biphenyl
CID 12577264
2-Fluoro-2'-methyl-1,1'-biphenyl
CID 15420921
Zirconium(4+) chloride 2-methyl-1H-inden-1-ide (1/2/2)
CID 22909881

Frequently Asked Questions

What is the IUPAC name of carbanide;1-(cyclopentylmethyl)-2-fluorobenzene;1-(cyclopentylmethyl)-2-methylbenzene;dichlorozirconium(2+);methane?
The IUPAC name of carbanide;1-(cyclopentylmethyl)-2-fluorobenzene;1-(cyclopentylmethyl)-2-methylbenzene;dichlorozirconium(2+);methane (CID 162271587) is carbanide;1-(cyclopentylmethyl)-2-fluorobenzene;1-(cyclopentylmethyl)-2-methylbenzene;dichlorozirconium(2+);methane.
What is the SMILES notation for carbanide;1-(cyclopentylmethyl)-2-fluorobenzene;1-(cyclopentylmethyl)-2-methylbenzene;dichlorozirconium(2+);methane?
The canonical SMILES for carbanide;1-(cyclopentylmethyl)-2-fluorobenzene;1-(cyclopentylmethyl)-2-methylbenzene;dichlorozirconium(2+);methane is C.Cc1ccccc1CC1CCCC1.Cl[Zr+2]Cl.Fc1ccccc1CC1CCCC1.[CH3-].[CH3-].
What is the InChIKey of carbanide;1-(cyclopentylmethyl)-2-fluorobenzene;1-(cyclopentylmethyl)-2-methylbenzene;dichlorozirconium(2+);methane?
The InChIKey is ZBXGBZPNHXDUHL-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H18.C12H15F.CH4.2CH3.2ClH.Zr/c1-11-6-2-5-9-13(11)10-12-7-3-4-8-12;13-12-8-4-3-7-11(12)9-10-5-1-2-6-10;;;;;;/h2,5-6,9,12H,3-4,7-8,10H2,1H3;3-4,7-8,10H,1-2,5-6,9H2;1H4;2*1H3;2*1H;/q;;;2*-1;;;+4/p-2.
What are the key properties of carbanide;1-(cyclopentylmethyl)-2-fluorobenzene;1-(cyclopentylmethyl)-2-methylbenzene;dichlorozirconium(2+);methane?
carbanide;1-(cyclopentylmethyl)-2-fluorobenzene;1-(cyclopentylmethyl)-2-methylbenzene;dichlorozirconium(2+);methane has a molecular weight of 560.78 g/mol, XLogP of 10.20, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;1-(cyclopentylmethyl)-2-fluorobenzene;1-(cyclopentylmethyl)-2-methylbenzene;dichlorozirconium(2+);methane is sourced from PubChem (CID 162271587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).