dichlorozirconium(2+);bis(9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole)

C46H36Cl2N2Zr — CID 168786533

IUPACdichlorozirconium(2+);bis(9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole)
SMILESCc1cc2c(-c3ccc4c(c3)c3ccccc3n4C)cccc2[cH-]1.Cc1cc2c(-c3ccc4c(c3)c3ccccc3n4C)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/2C23H18N.2ClH.Zr/c2*1-15-12-16-6-5-8-18(20(16)13-15)17-10-11-23-21(14-17)19-7-3-4-9-22(19)24(23)2;;;/h2*3-14H,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyMCIDXBBGRIMUCX-UHFFFAOYSA-L
MW778.94 g/mol
LogP13.73
Rot. Bonds2

About dichlorozirconium(2+);bis(9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole)

dichlorozirconium(2+);bis(9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole) (PubChem CID 168786533) has the molecular formula C46H36Cl2N2Zr and a molecular weight of 778.94 g/mol. Its IUPAC name is dichlorozirconium(2+);bis(9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole).

Molecular Properties

Compound Namedichlorozirconium(2+);bis(9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole)
PubChem CID168786533
Molecular FormulaC46H36Cl2N2Zr
Molecular Weight778.94 g/mol
Exact Mass776.13
IUPAC Namedichlorozirconium(2+);bis(9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole)
SMILESCc1cc2c(-c3ccc4c(c3)c3ccccc3n4C)cccc2[cH-]1.Cc1cc2c(-c3ccc4c(c3)c3ccccc3n4C)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/2C23H18N.2ClH.Zr/c2*1-15-12-16-6-5-8-18(20(16)13-15)17-10-11-23-21(14-17)19-7-3-4-9-22(19)24(23)2;;;/h2*3-14H,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyMCIDXBBGRIMUCX-UHFFFAOYSA-L
XLogP13.73
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.94
LogP ≤ 513.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-butylcyclopenta-1,3-diene;dichlorozirconium(2+);9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole
CID 168786497
dichlorozirconium(2+);9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole;2-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene
CID 168786462
bis(2-methyl-4-phenyl-1H-inden-1-ide);bis(titanium(2+));dichloride
CID 22104595
CID 173192733
CID 173192733
CID 173209747
CID 173209747
hafnium;2-methyl-4-phenyl-1H-inden-1-ide
CID 154081664
dichlorozirconium;2-methyl-4-(4-methylphenyl)-1H-inden-1-ide
CID 173228625
CID 173192459
CID 173192459
CID 173098253
CID 173098253
CID 173192554
CID 173192554
CID 159391695
CID 159391695
CID 173284099
CID 173284099

Frequently Asked Questions

What is the IUPAC name of dichlorozirconium(2+);bis(9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole)?
The IUPAC name of dichlorozirconium(2+);bis(9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole) (CID 168786533) is dichlorozirconium(2+);bis(9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole).
What is the SMILES notation for dichlorozirconium(2+);bis(9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole)?
The canonical SMILES for dichlorozirconium(2+);bis(9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole) is Cc1cc2c(-c3ccc4c(c3)c3ccccc3n4C)cccc2[cH-]1.Cc1cc2c(-c3ccc4c(c3)c3ccccc3n4C)cccc2[cH-]1.Cl[Zr+2]Cl.
What is the InChIKey of dichlorozirconium(2+);bis(9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole)?
The InChIKey is MCIDXBBGRIMUCX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C23H18N.2ClH.Zr/c2*1-15-12-16-6-5-8-18(20(16)13-15)17-10-11-23-21(14-17)19-7-3-4-9-22(19)24(23)2;;;/h2*3-14H,1-2H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of dichlorozirconium(2+);bis(9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole)?
dichlorozirconium(2+);bis(9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole) has a molecular weight of 778.94 g/mol, XLogP of 13.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorozirconium(2+);bis(9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole) is sourced from PubChem (CID 168786533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).