2-(1H-inden-1-id-2-yl)-5-phenylfuran;2-methylcyclopenta[b]pyrrole;zirconium(3+);dichloride

C27H20Cl2NOZr — CID 18420689

IUPAC2-(1H-inden-1-id-2-yl)-5-phenylfuran;2-methylcyclopenta[b]pyrrole;zirconium(3+);dichloride
SMILESCC1=NC2=CC=CC2=C1.[Cl-].[Cl-].[Zr+3].c1ccc(-c2ccc(-c3cc4ccccc4[cH-]3)o2)cc1
InChIInChI=1S/C19H13O.C8H7N.2ClH.Zr/c1-2-6-14(7-3-1)18-10-11-19(20-18)17-12-15-8-4-5-9-16(15)13-17;1-6-5-7-3-2-4-8(7)9-6;;;/h1-13H;2-5H,1H3;2*1H;/q-1;;;;+3/p-2
InChIKeyAJDHMZLDNVIZIU-UHFFFAOYSA-L
MW536.59 g/mol
LogP1.33
Rot. Bonds2

About 2-(1H-inden-1-id-2-yl)-5-phenylfuran;2-methylcyclopenta[b]pyrrole;zirconium(3+);dichloride

2-(1H-inden-1-id-2-yl)-5-phenylfuran;2-methylcyclopenta[b]pyrrole;zirconium(3+);dichloride (PubChem CID 18420689) has the molecular formula C27H20Cl2NOZr and a molecular weight of 536.59 g/mol. Its IUPAC name is 2-(1H-inden-1-id-2-yl)-5-phenylfuran;2-methylcyclopenta[b]pyrrole;zirconium(3+);dichloride.

Molecular Properties

Compound Name2-(1H-inden-1-id-2-yl)-5-phenylfuran;2-methylcyclopenta[b]pyrrole;zirconium(3+);dichloride
PubChem CID18420689
Molecular FormulaC27H20Cl2NOZr
Molecular Weight536.59 g/mol
Exact Mass534.00
IUPAC Name2-(1H-inden-1-id-2-yl)-5-phenylfuran;2-methylcyclopenta[b]pyrrole;zirconium(3+);dichloride
SMILESCC1=NC2=CC=CC2=C1.[Cl-].[Cl-].[Zr+3].c1ccc(-c2ccc(-c3cc4ccccc4[cH-]3)o2)cc1
InChIInChI=1S/C19H13O.C8H7N.2ClH.Zr/c1-2-6-14(7-3-1)18-10-11-19(20-18)17-12-15-8-4-5-9-16(15)13-17;1-6-5-7-3-2-4-8(7)9-6;;;/h1-13H;2-5H,1H3;2*1H;/q-1;;;;+3/p-2
InChIKeyAJDHMZLDNVIZIU-UHFFFAOYSA-L
XLogP1.33
TPSA25.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.59
LogP ≤ 51.33
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

2-(1H-inden-1-id-2-yl)pyridine;2-methylcyclopenta[b]pyrrole;zirconium(3+);dichloride
CID 18420911
2-ethylcyclopenta[b]phosphole;2-(1H-inden-1-id-2-yl)-5-methylfuran;zirconium(3+);dichloride
CID 18420637
bis(2-phenyl-5-(4-phenyl-1H-inden-1-id-2-yl)furan);zirconium(4+);dichloride
CID 18420842
dimethylsilylidenetitanium(2+);bis(2-phenyl-1H-inden-1-ide);dichloride
CID 87100881
magnesium;carbanide;2-phenyl-1H-inden-1-ide
CID 141374926
dimethylsilylidenezirconium(2+);2-methyl-1H-inden-1-ide;2-phenyl-1H-inden-1-ide;dichloride
CID 18369835
ethylidenezirconium(2+);bis(2-phenyl-1H-inden-1-ide)
CID 173282953
bis(2-(3,5-dimethylphenyl)-1H-inden-1-ide);zirconium(4+);dichloride
CID 87971540
2-methyl-1H-inden-1-ide;2-phenyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride
CID 18369824
2-[4-(trifluoromethyl)phenyl]-1H-inden-1-ide;zirconium(3+);dichloride
CID 23216291
bis(1H-inden-1-id-2-yl(trimethyl)silane);vanadium;chloride
CID 173274406
2-[3,5-bis(5-phenylfuran-2-yl)phenyl]-5-phenylfuran
CID 20758324

Frequently Asked Questions

What is the IUPAC name of 2-(1H-inden-1-id-2-yl)-5-phenylfuran;2-methylcyclopenta[b]pyrrole;zirconium(3+);dichloride?
The IUPAC name of 2-(1H-inden-1-id-2-yl)-5-phenylfuran;2-methylcyclopenta[b]pyrrole;zirconium(3+);dichloride (CID 18420689) is 2-(1H-inden-1-id-2-yl)-5-phenylfuran;2-methylcyclopenta[b]pyrrole;zirconium(3+);dichloride.
What is the SMILES notation for 2-(1H-inden-1-id-2-yl)-5-phenylfuran;2-methylcyclopenta[b]pyrrole;zirconium(3+);dichloride?
The canonical SMILES for 2-(1H-inden-1-id-2-yl)-5-phenylfuran;2-methylcyclopenta[b]pyrrole;zirconium(3+);dichloride is CC1=NC2=CC=CC2=C1.[Cl-].[Cl-].[Zr+3].c1ccc(-c2ccc(-c3cc4ccccc4[cH-]3)o2)cc1.
What is the InChIKey of 2-(1H-inden-1-id-2-yl)-5-phenylfuran;2-methylcyclopenta[b]pyrrole;zirconium(3+);dichloride?
The InChIKey is AJDHMZLDNVIZIU-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H13O.C8H7N.2ClH.Zr/c1-2-6-14(7-3-1)18-10-11-19(20-18)17-12-15-8-4-5-9-16(15)13-17;1-6-5-7-3-2-4-8(7)9-6;;;/h1-13H;2-5H,1H3;2*1H;/q-1;;;;+3/p-2.
What are the key properties of 2-(1H-inden-1-id-2-yl)-5-phenylfuran;2-methylcyclopenta[b]pyrrole;zirconium(3+);dichloride?
2-(1H-inden-1-id-2-yl)-5-phenylfuran;2-methylcyclopenta[b]pyrrole;zirconium(3+);dichloride has a molecular weight of 536.59 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-inden-1-id-2-yl)-5-phenylfuran;2-methylcyclopenta[b]pyrrole;zirconium(3+);dichloride is sourced from PubChem (CID 18420689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).