cyclopenta-1,3-diene;1-[(2,6-difluorophenyl)methyl]-1,2-dihydroinden-2-ide;zirconium(4+);dichloride

C21H16Cl2F2Zr — CID 172834405

IUPACcyclopenta-1,3-diene;1-[(2,6-difluorophenyl)methyl]-1,2-dihydroinden-2-ide;zirconium(4+);dichloride
SMILESFc1cccc(F)c1CC1[C-]=Cc2ccccc21.[Cl-].[Cl-].[Zr+4].c1cc[cH-]c1
InChIInChI=1S/C16H11F2.C5H5.2ClH.Zr/c17-15-6-3-7-16(18)14(15)10-12-9-8-11-4-1-2-5-13(11)12;1-2-4-5-3-1;;;/h1-8,12H,10H2;1-5H;2*1H;/q2*-1;;;+4/p-2
InChIKeyPBCDPRXPNXEPLN-UHFFFAOYSA-L
MW468.49 g/mol
LogP-0.47
Rot. Bonds2

About cyclopenta-1,3-diene;1-[(2,6-difluorophenyl)methyl]-1,2-dihydroinden-2-ide;zirconium(4+);dichloride

cyclopenta-1,3-diene;1-[(2,6-difluorophenyl)methyl]-1,2-dihydroinden-2-ide;zirconium(4+);dichloride (PubChem CID 172834405) has the molecular formula C21H16Cl2F2Zr and a molecular weight of 468.49 g/mol. Its IUPAC name is cyclopenta-1,3-diene;1-[(2,6-difluorophenyl)methyl]-1,2-dihydroinden-2-ide;zirconium(4+);dichloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;1-[(2,6-difluorophenyl)methyl]-1,2-dihydroinden-2-ide;zirconium(4+);dichloride
PubChem CID172834405
Molecular FormulaC21H16Cl2F2Zr
Molecular Weight468.49 g/mol
Exact Mass465.96
IUPAC Namecyclopenta-1,3-diene;1-[(2,6-difluorophenyl)methyl]-1,2-dihydroinden-2-ide;zirconium(4+);dichloride
SMILESFc1cccc(F)c1CC1[C-]=Cc2ccccc21.[Cl-].[Cl-].[Zr+4].c1cc[cH-]c1
InChIInChI=1S/C16H11F2.C5H5.2ClH.Zr/c17-15-6-3-7-16(18)14(15)10-12-9-8-11-4-1-2-5-13(11)12;1-2-4-5-3-1;;;/h1-8,12H,10H2;1-5H;2*1H;/q2*-1;;;+4/p-2
InChIKeyPBCDPRXPNXEPLN-UHFFFAOYSA-L
XLogP-0.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 5-0.47
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 163362651
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CID 174711446
2-[(2,6-difluorophenyl)methyl]oxirane
CID 115410452
2-[(2,6-difluorophenyl)methyl]-1,3-difluorobenzene
CID 15013079
1-[bis(3-methylphenyl)methyl]-1,2-dihydroinden-2-ide;titanium(4+);trichloride
CID 159789565
carbanide;cyclopenta-1,3-diene;5,6-dimethyl-1-pentyl-1,2-dihydroinden-2-ide;hafnium
CID 156678434
1-methyl-1,2,4,5,6,7-hexahydroinden-2-ide;1-(2-methylpropyl)-1,2-dihydroinden-2-ide;titanium(4+);dichloride
CID 158169488
3-[(2,6-difluorophenyl)methyl]azetidine;hydrochloride
CID 54596092
cyclopenta-1,3-diene;1,4-dichlorobenzene;iron(2+)
CID 15191942
bis(cyclopenta-1,3-diene);titanium(2+);1,3,5-trifluorobenzene
CID 174499861
2-[(2,6-difluorophenyl)methyl]cyclobutan-1-amine
CID 114935142
ethylidenezirconium(2+);bis(1-methyl-1,2-dihydroinden-2-ide)
CID 140556750

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;1-[(2,6-difluorophenyl)methyl]-1,2-dihydroinden-2-ide;zirconium(4+);dichloride?
The IUPAC name of cyclopenta-1,3-diene;1-[(2,6-difluorophenyl)methyl]-1,2-dihydroinden-2-ide;zirconium(4+);dichloride (CID 172834405) is cyclopenta-1,3-diene;1-[(2,6-difluorophenyl)methyl]-1,2-dihydroinden-2-ide;zirconium(4+);dichloride.
What is the SMILES notation for cyclopenta-1,3-diene;1-[(2,6-difluorophenyl)methyl]-1,2-dihydroinden-2-ide;zirconium(4+);dichloride?
The canonical SMILES for cyclopenta-1,3-diene;1-[(2,6-difluorophenyl)methyl]-1,2-dihydroinden-2-ide;zirconium(4+);dichloride is Fc1cccc(F)c1CC1[C-]=Cc2ccccc21.[Cl-].[Cl-].[Zr+4].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;1-[(2,6-difluorophenyl)methyl]-1,2-dihydroinden-2-ide;zirconium(4+);dichloride?
The InChIKey is PBCDPRXPNXEPLN-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H11F2.C5H5.2ClH.Zr/c17-15-6-3-7-16(18)14(15)10-12-9-8-11-4-1-2-5-13(11)12;1-2-4-5-3-1;;;/h1-8,12H,10H2;1-5H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of cyclopenta-1,3-diene;1-[(2,6-difluorophenyl)methyl]-1,2-dihydroinden-2-ide;zirconium(4+);dichloride?
cyclopenta-1,3-diene;1-[(2,6-difluorophenyl)methyl]-1,2-dihydroinden-2-ide;zirconium(4+);dichloride has a molecular weight of 468.49 g/mol, XLogP of -0.47, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;1-[(2,6-difluorophenyl)methyl]-1,2-dihydroinden-2-ide;zirconium(4+);dichloride is sourced from PubChem (CID 172834405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).