bis(5-phenyl-9,10-dihydroindeno[1,2-b]indol-9-ide);zirconium(4+);dichloride

C42H28Cl2N2Zr — CID 87876185

IUPACbis(5-phenyl-9,10-dihydroindeno[1,2-b]indol-9-ide);zirconium(4+);dichloride
SMILES[Cl-].[Cl-].[Zr+4].[c-]1cccc2c1c1c(n2-c2ccccc2)-c2ccccc2C1.[c-]1cccc2c1c1c(n2-c2ccccc2)-c2ccccc2C1
InChIInChI=1S/2C21H14N.2ClH.Zr/c2*1-2-9-16(10-3-1)22-20-13-7-6-12-18(20)19-14-15-8-4-5-11-17(15)21(19)22;;;/h2*1-11,13H,14H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyGXPPNLGJAKGTDH-UHFFFAOYSA-L
MW722.83 g/mol
LogP4.01
Rot. Bonds2

About bis(5-phenyl-9,10-dihydroindeno[1,2-b]indol-9-ide);zirconium(4+);dichloride

bis(5-phenyl-9,10-dihydroindeno[1,2-b]indol-9-ide);zirconium(4+);dichloride (PubChem CID 87876185) has the molecular formula C42H28Cl2N2Zr and a molecular weight of 722.83 g/mol. Its IUPAC name is bis(5-phenyl-9,10-dihydroindeno[1,2-b]indol-9-ide);zirconium(4+);dichloride.

Molecular Properties

Compound Namebis(5-phenyl-9,10-dihydroindeno[1,2-b]indol-9-ide);zirconium(4+);dichloride
PubChem CID87876185
Molecular FormulaC42H28Cl2N2Zr
Molecular Weight722.83 g/mol
Exact Mass720.07
IUPAC Namebis(5-phenyl-9,10-dihydroindeno[1,2-b]indol-9-ide);zirconium(4+);dichloride
SMILES[Cl-].[Cl-].[Zr+4].[c-]1cccc2c1c1c(n2-c2ccccc2)-c2ccccc2C1.[c-]1cccc2c1c1c(n2-c2ccccc2)-c2ccccc2C1
InChIInChI=1S/2C21H14N.2ClH.Zr/c2*1-2-9-16(10-3-1)22-20-13-7-6-12-18(20)19-14-15-8-4-5-11-17(15)21(19)22;;;/h2*1-11,13H,14H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyGXPPNLGJAKGTDH-UHFFFAOYSA-L
XLogP4.01
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.83
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
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Frequently Asked Questions

What is the IUPAC name of bis(5-phenyl-9,10-dihydroindeno[1,2-b]indol-9-ide);zirconium(4+);dichloride?
The IUPAC name of bis(5-phenyl-9,10-dihydroindeno[1,2-b]indol-9-ide);zirconium(4+);dichloride (CID 87876185) is bis(5-phenyl-9,10-dihydroindeno[1,2-b]indol-9-ide);zirconium(4+);dichloride.
What is the SMILES notation for bis(5-phenyl-9,10-dihydroindeno[1,2-b]indol-9-ide);zirconium(4+);dichloride?
The canonical SMILES for bis(5-phenyl-9,10-dihydroindeno[1,2-b]indol-9-ide);zirconium(4+);dichloride is [Cl-].[Cl-].[Zr+4].[c-]1cccc2c1c1c(n2-c2ccccc2)-c2ccccc2C1.[c-]1cccc2c1c1c(n2-c2ccccc2)-c2ccccc2C1.
What is the InChIKey of bis(5-phenyl-9,10-dihydroindeno[1,2-b]indol-9-ide);zirconium(4+);dichloride?
The InChIKey is GXPPNLGJAKGTDH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H14N.2ClH.Zr/c2*1-2-9-16(10-3-1)22-20-13-7-6-12-18(20)19-14-15-8-4-5-11-17(15)21(19)22;;;/h2*1-11,13H,14H2;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(5-phenyl-9,10-dihydroindeno[1,2-b]indol-9-ide);zirconium(4+);dichloride?
bis(5-phenyl-9,10-dihydroindeno[1,2-b]indol-9-ide);zirconium(4+);dichloride has a molecular weight of 722.83 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-phenyl-9,10-dihydroindeno[1,2-b]indol-9-ide);zirconium(4+);dichloride is sourced from PubChem (CID 87876185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).