bis(2-(2,4-dimethylcyclopenta-2,4-dien-1-yl)-1H-indole);zirconium(2+);dichloride

C30H30Cl2N2Zr — CID 175811739

IUPACbis(2-(2,4-dimethylcyclopenta-2,4-dien-1-yl)-1H-indole);zirconium(2+);dichloride
SMILESCC1=CC(c2cc3ccccc3[nH]2)C(C)=C1.CC1=CC(c2cc3ccccc3[nH]2)C(C)=C1.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/2C15H15N.2ClH.Zr/c2*1-10-7-11(2)13(8-10)15-9-12-5-3-4-6-14(12)16-15;;;/h2*3-9,13,16H,1-2H3;2*1H;/q;;;;+2/p-2
InChIKeyNFQYDFUAJMAPSN-UHFFFAOYSA-L
MW580.71 g/mol
LogP2.32
Rot. Bonds2

About bis(2-(2,4-dimethylcyclopenta-2,4-dien-1-yl)-1H-indole);zirconium(2+);dichloride

bis(2-(2,4-dimethylcyclopenta-2,4-dien-1-yl)-1H-indole);zirconium(2+);dichloride (PubChem CID 175811739) has the molecular formula C30H30Cl2N2Zr and a molecular weight of 580.71 g/mol. Its IUPAC name is bis(2-(2,4-dimethylcyclopenta-2,4-dien-1-yl)-1H-indole);zirconium(2+);dichloride.

Molecular Properties

Compound Namebis(2-(2,4-dimethylcyclopenta-2,4-dien-1-yl)-1H-indole);zirconium(2+);dichloride
PubChem CID175811739
Molecular FormulaC30H30Cl2N2Zr
Molecular Weight580.71 g/mol
Exact Mass578.08
IUPAC Namebis(2-(2,4-dimethylcyclopenta-2,4-dien-1-yl)-1H-indole);zirconium(2+);dichloride
SMILESCC1=CC(c2cc3ccccc3[nH]2)C(C)=C1.CC1=CC(c2cc3ccccc3[nH]2)C(C)=C1.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/2C15H15N.2ClH.Zr/c2*1-10-7-11(2)13(8-10)15-9-12-5-3-4-6-14(12)16-15;;;/h2*3-9,13,16H,1-2H3;2*1H;/q;;;;+2/p-2
InChIKeyNFQYDFUAJMAPSN-UHFFFAOYSA-L
XLogP2.32
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.71
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

Carbazole
CID 6854
3,3'-Diindolylmethane
CID 3071
2-Methylindole
CID 7224
LE-300
CID 4350931
2,3-Dimethylindole
CID 7053
2-Phenylindole
CID 13698
4,9-Dihydro-1-methyl-3H-pyrido(3,4-b)indole
CID 160510
4',6-Diamidino-2-Phenylindole
CID 2954
2,3-diphenyl-1H-indole
CID 77020
3-((Dimethylamino)methyl)-2-methylindole
CID 181513
2-(2-methyl-1H-indol-3-yl)acetonitrile
CID 2802388
3H-Pyrido(3,4-b)indole, 4,9-dihydro-
CID 145772

Frequently Asked Questions

What is the IUPAC name of bis(2-(2,4-dimethylcyclopenta-2,4-dien-1-yl)-1H-indole);zirconium(2+);dichloride?
The IUPAC name of bis(2-(2,4-dimethylcyclopenta-2,4-dien-1-yl)-1H-indole);zirconium(2+);dichloride (CID 175811739) is bis(2-(2,4-dimethylcyclopenta-2,4-dien-1-yl)-1H-indole);zirconium(2+);dichloride.
What is the SMILES notation for bis(2-(2,4-dimethylcyclopenta-2,4-dien-1-yl)-1H-indole);zirconium(2+);dichloride?
The canonical SMILES for bis(2-(2,4-dimethylcyclopenta-2,4-dien-1-yl)-1H-indole);zirconium(2+);dichloride is CC1=CC(c2cc3ccccc3[nH]2)C(C)=C1.CC1=CC(c2cc3ccccc3[nH]2)C(C)=C1.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of bis(2-(2,4-dimethylcyclopenta-2,4-dien-1-yl)-1H-indole);zirconium(2+);dichloride?
The InChIKey is NFQYDFUAJMAPSN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H15N.2ClH.Zr/c2*1-10-7-11(2)13(8-10)15-9-12-5-3-4-6-14(12)16-15;;;/h2*3-9,13,16H,1-2H3;2*1H;/q;;;;+2/p-2.
What are the key properties of bis(2-(2,4-dimethylcyclopenta-2,4-dien-1-yl)-1H-indole);zirconium(2+);dichloride?
bis(2-(2,4-dimethylcyclopenta-2,4-dien-1-yl)-1H-indole);zirconium(2+);dichloride has a molecular weight of 580.71 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(2,4-dimethylcyclopenta-2,4-dien-1-yl)-1H-indole);zirconium(2+);dichloride is sourced from PubChem (CID 175811739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).