1-(2-methyl-1H-inden-1-id-4-yl)indole;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride

C28H29Cl2NZr — CID 87863410

IUPAC1-(2-methyl-1H-inden-1-id-4-yl)indole;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride
SMILESCC1=[C-]C(C)(C)C(C)=C1C.Cc1cc2c(-n3ccc4ccccc43)cccc2[cH-]1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C18H14N.C10H15.2ClH.Zr/c1-13-11-15-6-4-8-18(16(15)12-13)19-10-9-14-5-2-3-7-17(14)19;1-7-6-10(4,5)9(3)8(7)2;;;/h2-12H,1H3;1-5H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyJUUWWYNDTLGVBA-UHFFFAOYSA-L
MW541.68 g/mol
LogP1.93
Rot. Bonds1

About 1-(2-methyl-1H-inden-1-id-4-yl)indole;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride

1-(2-methyl-1H-inden-1-id-4-yl)indole;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride (PubChem CID 87863410) has the molecular formula C28H29Cl2NZr and a molecular weight of 541.68 g/mol. Its IUPAC name is 1-(2-methyl-1H-inden-1-id-4-yl)indole;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride.

Molecular Properties

Compound Name1-(2-methyl-1H-inden-1-id-4-yl)indole;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride
PubChem CID87863410
Molecular FormulaC28H29Cl2NZr
Molecular Weight541.68 g/mol
Exact Mass539.07
IUPAC Name1-(2-methyl-1H-inden-1-id-4-yl)indole;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride
SMILESCC1=[C-]C(C)(C)C(C)=C1C.Cc1cc2c(-n3ccc4ccccc43)cccc2[cH-]1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C18H14N.C10H15.2ClH.Zr/c1-13-11-15-6-4-8-18(16(15)12-13)19-10-9-14-5-2-3-7-17(14)19;1-7-6-10(4,5)9(3)8(7)2;;;/h2-12H,1H3;1-5H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyJUUWWYNDTLGVBA-UHFFFAOYSA-L
XLogP1.93
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.68
LogP ≤ 51.93
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1H-inden-1-id-4-yl)indole;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The IUPAC name of 1-(2-methyl-1H-inden-1-id-4-yl)indole;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride (CID 87863410) is 1-(2-methyl-1H-inden-1-id-4-yl)indole;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride.
What is the SMILES notation for 1-(2-methyl-1H-inden-1-id-4-yl)indole;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The canonical SMILES for 1-(2-methyl-1H-inden-1-id-4-yl)indole;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride is CC1=[C-]C(C)(C)C(C)=C1C.Cc1cc2c(-n3ccc4ccccc43)cccc2[cH-]1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of 1-(2-methyl-1H-inden-1-id-4-yl)indole;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The InChIKey is JUUWWYNDTLGVBA-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H14N.C10H15.2ClH.Zr/c1-13-11-15-6-4-8-18(16(15)12-13)19-10-9-14-5-2-3-7-17(14)19;1-7-6-10(4,5)9(3)8(7)2;;;/h2-12H,1H3;1-5H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 1-(2-methyl-1H-inden-1-id-4-yl)indole;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride?
1-(2-methyl-1H-inden-1-id-4-yl)indole;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride has a molecular weight of 541.68 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1H-inden-1-id-4-yl)indole;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride is sourced from PubChem (CID 87863410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).