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

C42H42Cl2SiZr-2 — CID 158823228

IUPAC1-(2,7-dimethyl-1H-inden-1-id-4-yl)naphthalene;dimethylsilylidenezirconium(2+);4-(3-methylphenyl)-2-propan-2-yl-1H-inden-1-ide;dichloride
SMILESC[Si](C)=[Zr+2].Cc1cc2c(-c3cccc4ccccc34)ccc(C)c2[cH-]1.Cc1cccc(-c2cccc3[cH-]c(C(C)C)cc23)c1.[Cl-].[Cl-]
InChIInChI=1S/C21H17.C19H19.C2H6Si.2ClH.Zr/c1-14-12-20-15(2)10-11-19(21(20)13-14)18-9-5-7-16-6-3-4-8-17(16)18;1-13(2)17-11-16-8-5-9-18(19(16)12-17)15-7-4-6-14(3)10-15;1-3-2;;;/h3-13H,1-2H3;4-13H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyQENCZPWMJITTNF-UHFFFAOYSA-L
MW737.01 g/mol
LogP6.45
Rot. Bonds3

About 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

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 (PubChem CID 158823228) has the molecular formula C42H42Cl2SiZr-2 and a molecular weight of 737.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(2,7-dimethyl-1H-inden-1-id-4-yl)naphthalene;dimethylsilylidenezirconium(2+);4-(3-methylphenyl)-2-propan-2-yl-1H-inden-1-ide;dichloride
PubChem CID158823228
Molecular FormulaC42H42Cl2SiZr-2
Molecular Weight737.01 g/mol
Exact Mass734.15
IUPAC Name1-(2,7-dimethyl-1H-inden-1-id-4-yl)naphthalene;dimethylsilylidenezirconium(2+);4-(3-methylphenyl)-2-propan-2-yl-1H-inden-1-ide;dichloride
SMILESC[Si](C)=[Zr+2].Cc1cc2c(-c3cccc4ccccc34)ccc(C)c2[cH-]1.Cc1cccc(-c2cccc3[cH-]c(C(C)C)cc23)c1.[Cl-].[Cl-]
InChIInChI=1S/C21H17.C19H19.C2H6Si.2ClH.Zr/c1-14-12-20-15(2)10-11-19(21(20)13-14)18-9-5-7-16-6-3-4-8-17(16)18;1-13(2)17-11-16-8-5-9-18(19(16)12-17)15-7-4-6-14(3)10-15;1-3-2;;;/h3-13H,1-2H3;4-13H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyQENCZPWMJITTNF-UHFFFAOYSA-L
XLogP6.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.01
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

CID 87189232
CID 87189232
CID 173027504
CID 173027504
2,7-dimethyl-4-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);trimethyl-[4-(2-propan-2-yl-1H-inden-1-id-4-yl)phenyl]silane;dichloride
CID 162217794
2-butan-2-yl-4-phenyl-1H-inden-1-ide;2,7-dimethyl-4-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride
CID 159487976
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
CID 87188426
CID 87188426
dimethylsilylidenezirconium(2+);1-(7-methyl-2-pentyl-1H-inden-1-id-4-yl)naphthalene;1-(2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene;dichloride
CID 160963311
CID 87188683
CID 87188683
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
2,7-dimethyl-4-phenyl-1H-inden-1-ide;2-(2,6-dimethylphenyl)-4-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride
CID 161275670
CID 173027319
CID 173027319
tris(dimethylsilylidenezirconium(2+));bis(2-methyl-1H-inden-1-ide);bis(1-(2-methyl-1H-inden-1-id-4-yl)naphthalene);bis(2-methyl-4-phenyl-1H-inden-1-ide);tetrahydrochloride
CID 172741772

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[Si](C)=[Zr+2].Cc1cc2c(-c3cccc4ccccc34)ccc(C)c2[cH-]1.Cc1cccc(-c2cccc3[cH-]c(C(C)C)cc23)c1.[Cl-].[Cl-].
What is the InChIKey of 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?
The InChIKey is QENCZPWMJITTNF-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H17.C19H19.C2H6Si.2ClH.Zr/c1-14-12-20-15(2)10-11-19(21(20)13-14)18-9-5-7-16-6-3-4-8-17(16)18;1-13(2)17-11-16-8-5-9-18(19(16)12-17)15-7-4-6-14(3)10-15;1-3-2;;;/h3-13H,1-2H3;4-13H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 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?
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 has a molecular weight of 737.01 g/mol, XLogP of 6.45, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158823228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).