1-(1H-inden-1-id-2-yl)pyrrole;2-propylcyclopenta-1,3-diene;zirconium(4+);dichloride

C21H21Cl2NZr — CID 87862557

IUPAC1-(1H-inden-1-id-2-yl)pyrrole;2-propylcyclopenta-1,3-diene;zirconium(4+);dichloride
SMILESCCCC1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(-n3cccc3)cc2c1
InChIInChI=1S/C13H10N.C8H11.2ClH.Zr/c1-2-6-12-10-13(9-11(12)5-1)14-7-3-4-8-14;1-2-5-8-6-3-4-7-8;;;/h1-10H;3,6H,2,4-5H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyXMVMXXYDLNPYNX-UHFFFAOYSA-L
MW449.54 g/mol
LogP-0.17
Rot. Bonds3

About 1-(1H-inden-1-id-2-yl)pyrrole;2-propylcyclopenta-1,3-diene;zirconium(4+);dichloride

1-(1H-inden-1-id-2-yl)pyrrole;2-propylcyclopenta-1,3-diene;zirconium(4+);dichloride (PubChem CID 87862557) has the molecular formula C21H21Cl2NZr and a molecular weight of 449.54 g/mol. Its IUPAC name is 1-(1H-inden-1-id-2-yl)pyrrole;2-propylcyclopenta-1,3-diene;zirconium(4+);dichloride.

Molecular Properties

Compound Name1-(1H-inden-1-id-2-yl)pyrrole;2-propylcyclopenta-1,3-diene;zirconium(4+);dichloride
PubChem CID87862557
Molecular FormulaC21H21Cl2NZr
Molecular Weight449.54 g/mol
Exact Mass447.01
IUPAC Name1-(1H-inden-1-id-2-yl)pyrrole;2-propylcyclopenta-1,3-diene;zirconium(4+);dichloride
SMILESCCCC1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(-n3cccc3)cc2c1
InChIInChI=1S/C13H10N.C8H11.2ClH.Zr/c1-2-6-12-10-13(9-11(12)5-1)14-7-3-4-8-14;1-2-5-8-6-3-4-7-8;;;/h1-10H;3,6H,2,4-5H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyXMVMXXYDLNPYNX-UHFFFAOYSA-L
XLogP-0.17
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[2-(2-pyrrolidin-1-ylethyl)-3H-inden-1-yl]ethyl]pyridine
CID 11099206
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CID 44457622
1-(9H-fluoren-2-yl)-1H-pyrrole
CID 1506040
1-(3,4-dimethylphenyl)-1H-pyrrole
CID 4123753
1H-Indole, 1-decyl-
CID 4552029
1-(4-butylphenyl)-1H-pyrrole
CID 4715223
1,3-Diphenyl-1H-pyrrole
CID 5324091
1-Butyl-2-methyl-3-phenylpyrrole
CID 10560554
1-Butyl-2-methyl-4-phenylpyrrole
CID 10943824
1H-Indole, 1-dodecyl-
CID 10968089
1-Octyl-1H-indole
CID 12827273
1H-Indole, 1-((2E)-3,7-dimethyl-2,6-octadien-1-yl)-
CID 6437147

Frequently Asked Questions

What is the IUPAC name of 1-(1H-inden-1-id-2-yl)pyrrole;2-propylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The IUPAC name of 1-(1H-inden-1-id-2-yl)pyrrole;2-propylcyclopenta-1,3-diene;zirconium(4+);dichloride (CID 87862557) is 1-(1H-inden-1-id-2-yl)pyrrole;2-propylcyclopenta-1,3-diene;zirconium(4+);dichloride.
What is the SMILES notation for 1-(1H-inden-1-id-2-yl)pyrrole;2-propylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The canonical SMILES for 1-(1H-inden-1-id-2-yl)pyrrole;2-propylcyclopenta-1,3-diene;zirconium(4+);dichloride is CCCC1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(-n3cccc3)cc2c1.
What is the InChIKey of 1-(1H-inden-1-id-2-yl)pyrrole;2-propylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The InChIKey is XMVMXXYDLNPYNX-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H10N.C8H11.2ClH.Zr/c1-2-6-12-10-13(9-11(12)5-1)14-7-3-4-8-14;1-2-5-8-6-3-4-7-8;;;/h1-10H;3,6H,2,4-5H2,1H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 1-(1H-inden-1-id-2-yl)pyrrole;2-propylcyclopenta-1,3-diene;zirconium(4+);dichloride?
1-(1H-inden-1-id-2-yl)pyrrole;2-propylcyclopenta-1,3-diene;zirconium(4+);dichloride has a molecular weight of 449.54 g/mol, XLogP of -0.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-inden-1-id-2-yl)pyrrole;2-propylcyclopenta-1,3-diene;zirconium(4+);dichloride is sourced from PubChem (CID 87862557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).