bis(5-methyl-2-(4-naphthalen-2-yl-1H-inden-1-id-2-yl)pyridine);zirconium(4+);dichloride

C50H36Cl2N2Zr — CID 18420408

IUPACbis(5-methyl-2-(4-naphthalen-2-yl-1H-inden-1-id-2-yl)pyridine);zirconium(4+);dichloride
SMILESCc1ccc(-c2cc3c(-c4ccc5ccccc5c4)cccc3[cH-]2)nc1.Cc1ccc(-c2cc3c(-c4ccc5ccccc5c4)cccc3[cH-]2)nc1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C25H18N.2ClH.Zr/c2*1-17-9-12-25(26-16-17)22-14-20-7-4-8-23(24(20)15-22)21-11-10-18-5-2-3-6-19(18)13-21;;;/h2*2-16H,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyPLEHTFZIUUWPLJ-UHFFFAOYSA-L
MW826.98 g/mol
LogP7.50
Rot. Bonds4

About bis(5-methyl-2-(4-naphthalen-2-yl-1H-inden-1-id-2-yl)pyridine);zirconium(4+);dichloride

bis(5-methyl-2-(4-naphthalen-2-yl-1H-inden-1-id-2-yl)pyridine);zirconium(4+);dichloride (PubChem CID 18420408) has the molecular formula C50H36Cl2N2Zr and a molecular weight of 826.98 g/mol. Its IUPAC name is bis(5-methyl-2-(4-naphthalen-2-yl-1H-inden-1-id-2-yl)pyridine);zirconium(4+);dichloride.

Molecular Properties

Compound Namebis(5-methyl-2-(4-naphthalen-2-yl-1H-inden-1-id-2-yl)pyridine);zirconium(4+);dichloride
PubChem CID18420408
Molecular FormulaC50H36Cl2N2Zr
Molecular Weight826.98 g/mol
Exact Mass824.13
IUPAC Namebis(5-methyl-2-(4-naphthalen-2-yl-1H-inden-1-id-2-yl)pyridine);zirconium(4+);dichloride
SMILESCc1ccc(-c2cc3c(-c4ccc5ccccc5c4)cccc3[cH-]2)nc1.Cc1ccc(-c2cc3c(-c4ccc5ccccc5c4)cccc3[cH-]2)nc1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C25H18N.2ClH.Zr/c2*1-17-9-12-25(26-16-17)22-14-20-7-4-8-23(24(20)15-22)21-11-10-18-5-2-3-6-19(18)13-21;;;/h2*2-16H,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyPLEHTFZIUUWPLJ-UHFFFAOYSA-L
XLogP7.50
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.98
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze bis(5-methyl-2-(4-naphthalen-2-yl-1H-inden-1-id-2-yl)pyridine);zirconium(4+);dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(5-methyl-2-(4-naphthalen-2-yl-1H-inden-1-id-2-yl)pyridine);zirconium(4+);dichloride?
The IUPAC name of bis(5-methyl-2-(4-naphthalen-2-yl-1H-inden-1-id-2-yl)pyridine);zirconium(4+);dichloride (CID 18420408) is bis(5-methyl-2-(4-naphthalen-2-yl-1H-inden-1-id-2-yl)pyridine);zirconium(4+);dichloride.
What is the SMILES notation for bis(5-methyl-2-(4-naphthalen-2-yl-1H-inden-1-id-2-yl)pyridine);zirconium(4+);dichloride?
The canonical SMILES for bis(5-methyl-2-(4-naphthalen-2-yl-1H-inden-1-id-2-yl)pyridine);zirconium(4+);dichloride is Cc1ccc(-c2cc3c(-c4ccc5ccccc5c4)cccc3[cH-]2)nc1.Cc1ccc(-c2cc3c(-c4ccc5ccccc5c4)cccc3[cH-]2)nc1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of bis(5-methyl-2-(4-naphthalen-2-yl-1H-inden-1-id-2-yl)pyridine);zirconium(4+);dichloride?
The InChIKey is PLEHTFZIUUWPLJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C25H18N.2ClH.Zr/c2*1-17-9-12-25(26-16-17)22-14-20-7-4-8-23(24(20)15-22)21-11-10-18-5-2-3-6-19(18)13-21;;;/h2*2-16H,1H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(5-methyl-2-(4-naphthalen-2-yl-1H-inden-1-id-2-yl)pyridine);zirconium(4+);dichloride?
bis(5-methyl-2-(4-naphthalen-2-yl-1H-inden-1-id-2-yl)pyridine);zirconium(4+);dichloride has a molecular weight of 826.98 g/mol, XLogP of 7.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-methyl-2-(4-naphthalen-2-yl-1H-inden-1-id-2-yl)pyridine);zirconium(4+);dichloride is sourced from PubChem (CID 18420408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).