bis(1-(1H-inden-1-id-4-yl)pyrrole);zirconium(4+);dichloride

C26H20Cl2N2Zr — CID 87863389

IUPACbis(1-(1H-inden-1-id-4-yl)pyrrole);zirconium(4+);dichloride
SMILES[Cl-].[Cl-].[Zr+4].c1cc(-n2cccc2)c2cc[cH-]c2c1.c1cc(-n2cccc2)c2cc[cH-]c2c1
InChIInChI=1S/2C13H10N.2ClH.Zr/c2*1-2-10-14(9-1)13-8-4-6-11-5-3-7-12(11)13;;;/h2*1-10H;2*1H;/q2*-1;;;+4/p-2
InChIKeyGFYIHOVYXULREY-UHFFFAOYSA-L
MW522.59 g/mol
LogP0.70
Rot. Bonds2

About bis(1-(1H-inden-1-id-4-yl)pyrrole);zirconium(4+);dichloride

bis(1-(1H-inden-1-id-4-yl)pyrrole);zirconium(4+);dichloride (PubChem CID 87863389) has the molecular formula C26H20Cl2N2Zr and a molecular weight of 522.59 g/mol. Its IUPAC name is bis(1-(1H-inden-1-id-4-yl)pyrrole);zirconium(4+);dichloride.

Molecular Properties

Compound Namebis(1-(1H-inden-1-id-4-yl)pyrrole);zirconium(4+);dichloride
PubChem CID87863389
Molecular FormulaC26H20Cl2N2Zr
Molecular Weight522.59 g/mol
Exact Mass520.01
IUPAC Namebis(1-(1H-inden-1-id-4-yl)pyrrole);zirconium(4+);dichloride
SMILES[Cl-].[Cl-].[Zr+4].c1cc(-n2cccc2)c2cc[cH-]c2c1.c1cc(-n2cccc2)c2cc[cH-]c2c1
InChIInChI=1S/2C13H10N.2ClH.Zr/c2*1-2-10-14(9-1)13-8-4-6-11-5-3-7-12(11)13;;;/h2*1-10H;2*1H;/q2*-1;;;+4/p-2
InChIKeyGFYIHOVYXULREY-UHFFFAOYSA-L
XLogP0.70
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.59
LogP ≤ 50.70
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

(3R,4S)-1-[(1S)-2,3-dihydro-1H-inden-1-yl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine
CID 137641587
1-(4-Indol-1-ylbutyl)indole
CID 316313
1-Methyl-3-[(1-methylindol-3-yl)methyl]indole
CID 9878666
4-Methyl-8-pyrrolidin-1-yl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2,5,7,9-tetraene
CID 51360565
4-Methyl-8-(2-methylphenyl)-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene
CID 51360679
1,6-Bis-(indol-1-yl)-hexane
CID 45270972
1,5-Bis-(indol-1-yl)-pentane
CID 45269293
1,3-Bis-(indol-1-yl)-propane
CID 45272760
4-Methyl-8-pyridin-3-yl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene
CID 51360669
2-[(2E,4E)-5-(1-benzylindol-4-yl)penta-2,4-dienylidene]propanedinitrile
CID 172439646
2-[(E)-3-(1-benzylindol-4-yl)prop-2-enylidene]propanedinitrile
CID 172441688
2-[(1-Benzylindol-4-yl)methylidene]propanedinitrile
CID 172447264

Frequently Asked Questions

What is the IUPAC name of bis(1-(1H-inden-1-id-4-yl)pyrrole);zirconium(4+);dichloride?
The IUPAC name of bis(1-(1H-inden-1-id-4-yl)pyrrole);zirconium(4+);dichloride (CID 87863389) is bis(1-(1H-inden-1-id-4-yl)pyrrole);zirconium(4+);dichloride.
What is the SMILES notation for bis(1-(1H-inden-1-id-4-yl)pyrrole);zirconium(4+);dichloride?
The canonical SMILES for bis(1-(1H-inden-1-id-4-yl)pyrrole);zirconium(4+);dichloride is [Cl-].[Cl-].[Zr+4].c1cc(-n2cccc2)c2cc[cH-]c2c1.c1cc(-n2cccc2)c2cc[cH-]c2c1.
What is the InChIKey of bis(1-(1H-inden-1-id-4-yl)pyrrole);zirconium(4+);dichloride?
The InChIKey is GFYIHOVYXULREY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H10N.2ClH.Zr/c2*1-2-10-14(9-1)13-8-4-6-11-5-3-7-12(11)13;;;/h2*1-10H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(1-(1H-inden-1-id-4-yl)pyrrole);zirconium(4+);dichloride?
bis(1-(1H-inden-1-id-4-yl)pyrrole);zirconium(4+);dichloride has a molecular weight of 522.59 g/mol, XLogP of 0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(1H-inden-1-id-4-yl)pyrrole);zirconium(4+);dichloride is sourced from PubChem (CID 87863389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).