9-(2-cyclopropyl-1H-inden-1-id-4-yl)carbazole;2-cyclopropyl-4-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride

C44H39Cl2NSiZr-2 — CID 160878334

IUPAC9-(2-cyclopropyl-1H-inden-1-id-4-yl)carbazole;2-cyclopropyl-4-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride
SMILESC[Si](C)=[Zr+2].[Cl-].[Cl-].c1cc(-n2c3ccccc3c3ccccc32)c2cc(C3CC3)[cH-]c2c1.c1ccc(-c2cccc3[cH-]c(C4CC4)cc23)cc1
InChIInChI=1S/C24H18N.C18H15.C2H6Si.2ClH.Zr/c1-3-9-22-19(7-1)20-8-2-4-10-23(20)25(22)24-11-5-6-17-14-18(15-21(17)24)16-12-13-16;1-2-5-14(6-3-1)17-8-4-7-15-11-16(12-18(15)17)13-9-10-13;1-3-2;;;/h1-11,14-16H,12-13H2;1-8,11-13H,9-10H2;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyVHXBFMDIISRITQ-UHFFFAOYSA-L
MW772.02 g/mol
LogP6.43
Rot. Bonds4

About 9-(2-cyclopropyl-1H-inden-1-id-4-yl)carbazole;2-cyclopropyl-4-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride

9-(2-cyclopropyl-1H-inden-1-id-4-yl)carbazole;2-cyclopropyl-4-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride (PubChem CID 160878334) has the molecular formula C44H39Cl2NSiZr-2 and a molecular weight of 772.02 g/mol. Its IUPAC name is 9-(2-cyclopropyl-1H-inden-1-id-4-yl)carbazole;2-cyclopropyl-4-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride.

Molecular Properties

Compound Name9-(2-cyclopropyl-1H-inden-1-id-4-yl)carbazole;2-cyclopropyl-4-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride
PubChem CID160878334
Molecular FormulaC44H39Cl2NSiZr-2
Molecular Weight772.02 g/mol
Exact Mass769.13
IUPAC Name9-(2-cyclopropyl-1H-inden-1-id-4-yl)carbazole;2-cyclopropyl-4-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride
SMILESC[Si](C)=[Zr+2].[Cl-].[Cl-].c1cc(-n2c3ccccc3c3ccccc32)c2cc(C3CC3)[cH-]c2c1.c1ccc(-c2cccc3[cH-]c(C4CC4)cc23)cc1
InChIInChI=1S/C24H18N.C18H15.C2H6Si.2ClH.Zr/c1-3-9-22-19(7-1)20-8-2-4-10-23(20)25(22)24-11-5-6-17-14-18(15-21(17)24)16-12-13-16;1-2-5-14(6-3-1)17-8-4-7-15-11-16(12-18(15)17)13-9-10-13;1-3-2;;;/h1-11,14-16H,12-13H2;1-8,11-13H,9-10H2;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyVHXBFMDIISRITQ-UHFFFAOYSA-L
XLogP6.43
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.02
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(2-cyclopropyl-1H-inden-1-id-4-yl)carbazole;2-cyclopropyl-4-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride?
The IUPAC name of 9-(2-cyclopropyl-1H-inden-1-id-4-yl)carbazole;2-cyclopropyl-4-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride (CID 160878334) is 9-(2-cyclopropyl-1H-inden-1-id-4-yl)carbazole;2-cyclopropyl-4-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride.
What is the SMILES notation for 9-(2-cyclopropyl-1H-inden-1-id-4-yl)carbazole;2-cyclopropyl-4-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride?
The canonical SMILES for 9-(2-cyclopropyl-1H-inden-1-id-4-yl)carbazole;2-cyclopropyl-4-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride is C[Si](C)=[Zr+2].[Cl-].[Cl-].c1cc(-n2c3ccccc3c3ccccc32)c2cc(C3CC3)[cH-]c2c1.c1ccc(-c2cccc3[cH-]c(C4CC4)cc23)cc1.
What is the InChIKey of 9-(2-cyclopropyl-1H-inden-1-id-4-yl)carbazole;2-cyclopropyl-4-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride?
The InChIKey is VHXBFMDIISRITQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H18N.C18H15.C2H6Si.2ClH.Zr/c1-3-9-22-19(7-1)20-8-2-4-10-23(20)25(22)24-11-5-6-17-14-18(15-21(17)24)16-12-13-16;1-2-5-14(6-3-1)17-8-4-7-15-11-16(12-18(15)17)13-9-10-13;1-3-2;;;/h1-11,14-16H,12-13H2;1-8,11-13H,9-10H2;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 9-(2-cyclopropyl-1H-inden-1-id-4-yl)carbazole;2-cyclopropyl-4-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride?
9-(2-cyclopropyl-1H-inden-1-id-4-yl)carbazole;2-cyclopropyl-4-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride has a molecular weight of 772.02 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-cyclopropyl-1H-inden-1-id-4-yl)carbazole;2-cyclopropyl-4-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride is sourced from PubChem (CID 160878334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).