1-(7-chloro-2-methyl-1H-inden-1-id-4-yl)naphthalene;1-(2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene;zirconium(4+);dichloride

C42H33Cl3Zr — CID 87421410

IUPAC1-(7-chloro-2-methyl-1H-inden-1-id-4-yl)naphthalene;1-(2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene;zirconium(4+);dichloride
SMILESCC(C)c1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.Cc1cc2c(-c3cccc4ccccc34)ccc(Cl)c2[cH-]1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C22H19.C20H14Cl.2ClH.Zr/c1-15(2)18-13-17-9-6-12-21(22(17)14-18)20-11-5-8-16-7-3-4-10-19(16)20;1-13-11-18-17(9-10-20(21)19(18)12-13)16-8-4-6-14-5-2-3-7-15(14)16;;;/h3-15H,1-2H3;2-12H,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyIEMYEXWWAYAEHR-UHFFFAOYSA-L
MW735.31 g/mol
LogP6.85
Rot. Bonds3

About 1-(7-chloro-2-methyl-1H-inden-1-id-4-yl)naphthalene;1-(2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene;zirconium(4+);dichloride

1-(7-chloro-2-methyl-1H-inden-1-id-4-yl)naphthalene;1-(2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene;zirconium(4+);dichloride (PubChem CID 87421410) has the molecular formula C42H33Cl3Zr and a molecular weight of 735.31 g/mol. Its IUPAC name is 1-(7-chloro-2-methyl-1H-inden-1-id-4-yl)naphthalene;1-(2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene;zirconium(4+);dichloride.

Molecular Properties

Compound Name1-(7-chloro-2-methyl-1H-inden-1-id-4-yl)naphthalene;1-(2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene;zirconium(4+);dichloride
PubChem CID87421410
Molecular FormulaC42H33Cl3Zr
Molecular Weight735.31 g/mol
Exact Mass732.07
IUPAC Name1-(7-chloro-2-methyl-1H-inden-1-id-4-yl)naphthalene;1-(2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene;zirconium(4+);dichloride
SMILESCC(C)c1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.Cc1cc2c(-c3cccc4ccccc34)ccc(Cl)c2[cH-]1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C22H19.C20H14Cl.2ClH.Zr/c1-15(2)18-13-17-9-6-12-21(22(17)14-18)20-11-5-8-16-7-3-4-10-19(16)20;1-13-11-18-17(9-10-20(21)19(18)12-13)16-8-4-6-14-5-2-3-7-15(14)16;;;/h3-15H,1-2H3;2-12H,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyIEMYEXWWAYAEHR-UHFFFAOYSA-L
XLogP6.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.31
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(7-chloro-2-methyl-1H-inden-1-id-4-yl)naphthalene;1-(2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene;zirconium(4+);dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 173027545
CID 173027545
CID 87188426
CID 87188426
CID 87188683
CID 87188683
1-(7-butyl-2-methyl-1H-inden-1-id-4-yl)naphthalene;dimethylsilylidenezirconium(2+);1-(2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene;dichloride
CID 159830116
1-(2,7-dimethyl-1H-inden-1-id-4-yl)naphthalene;dimethylsilylidenezirconium(2+);4-(3-methylphenyl)-2-propan-2-yl-1H-inden-1-ide;dichloride
CID 158823228
CID 87189232
CID 87189232
CID 174645912
CID 174645912
CID 173103967
CID 173103967
CID 173161432
CID 173161432
CID 173314324
CID 173314324
carbanide;methanidyl(dimethyl)silane;bis(1-(2-methyl-1H-inden-1-id-4-yl)naphthalene);zirconium(4+)
CID 151603512
dichlorozirconium;ethane;bis(1-(7-methyl-2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene)
CID 87984278

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-2-methyl-1H-inden-1-id-4-yl)naphthalene;1-(2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene;zirconium(4+);dichloride?
The IUPAC name of 1-(7-chloro-2-methyl-1H-inden-1-id-4-yl)naphthalene;1-(2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene;zirconium(4+);dichloride (CID 87421410) is 1-(7-chloro-2-methyl-1H-inden-1-id-4-yl)naphthalene;1-(2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene;zirconium(4+);dichloride.
What is the SMILES notation for 1-(7-chloro-2-methyl-1H-inden-1-id-4-yl)naphthalene;1-(2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene;zirconium(4+);dichloride?
The canonical SMILES for 1-(7-chloro-2-methyl-1H-inden-1-id-4-yl)naphthalene;1-(2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene;zirconium(4+);dichloride is CC(C)c1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.Cc1cc2c(-c3cccc4ccccc34)ccc(Cl)c2[cH-]1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of 1-(7-chloro-2-methyl-1H-inden-1-id-4-yl)naphthalene;1-(2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene;zirconium(4+);dichloride?
The InChIKey is IEMYEXWWAYAEHR-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H19.C20H14Cl.2ClH.Zr/c1-15(2)18-13-17-9-6-12-21(22(17)14-18)20-11-5-8-16-7-3-4-10-19(16)20;1-13-11-18-17(9-10-20(21)19(18)12-13)16-8-4-6-14-5-2-3-7-15(14)16;;;/h3-15H,1-2H3;2-12H,1H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 1-(7-chloro-2-methyl-1H-inden-1-id-4-yl)naphthalene;1-(2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene;zirconium(4+);dichloride?
1-(7-chloro-2-methyl-1H-inden-1-id-4-yl)naphthalene;1-(2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene;zirconium(4+);dichloride has a molecular weight of 735.31 g/mol, XLogP of 6.85, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-2-methyl-1H-inden-1-id-4-yl)naphthalene;1-(2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene;zirconium(4+);dichloride is sourced from PubChem (CID 87421410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).