bis(2-methyl-3H-cyclopenta[a]naphthalen-3-ide);zirconium(4+);dichloride

C28H22Cl2Zr — CID 22645737

IUPACbis(2-methyl-3H-cyclopenta[a]naphthalen-3-ide);zirconium(4+);dichloride
SMILESCc1cc2c(ccc3ccccc32)[cH-]1.Cc1cc2c(ccc3ccccc32)[cH-]1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C14H11.2ClH.Zr/c2*1-10-8-12-7-6-11-4-2-3-5-13(11)14(12)9-10;;;/h2*2-9H,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyQMTPGGJWTXDWJX-UHFFFAOYSA-L
MW520.61 g/mol
LogP2.05
Rot. Bonds

About bis(2-methyl-3H-cyclopenta[a]naphthalen-3-ide);zirconium(4+);dichloride

bis(2-methyl-3H-cyclopenta[a]naphthalen-3-ide);zirconium(4+);dichloride (PubChem CID 22645737) has the molecular formula C28H22Cl2Zr and a molecular weight of 520.61 g/mol. Its IUPAC name is bis(2-methyl-3H-cyclopenta[a]naphthalen-3-ide);zirconium(4+);dichloride.

Molecular Properties

Compound Namebis(2-methyl-3H-cyclopenta[a]naphthalen-3-ide);zirconium(4+);dichloride
PubChem CID22645737
Molecular FormulaC28H22Cl2Zr
Molecular Weight520.61 g/mol
Exact Mass518.01
IUPAC Namebis(2-methyl-3H-cyclopenta[a]naphthalen-3-ide);zirconium(4+);dichloride
SMILESCc1cc2c(ccc3ccccc32)[cH-]1.Cc1cc2c(ccc3ccccc32)[cH-]1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C14H11.2ClH.Zr/c2*1-10-8-12-7-6-11-4-2-3-5-13(11)14(12)9-10;;;/h2*2-9H,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyQMTPGGJWTXDWJX-UHFFFAOYSA-L
XLogP2.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze bis(2-methyl-3H-cyclopenta[a]naphthalen-3-ide);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 173161432
CID 173161432
CID 173314324
CID 173314324
CID 159922030
CID 159922030
carbanide;methanidyl(dimethyl)silane;bis(1-(2-methyl-1H-inden-1-id-4-yl)naphthalene);zirconium(4+)
CID 151603512
ethane;2-methyl-1H-inden-1-ide;zirconium(4+);dichloride
CID 157150414
2-methyl-3H-cyclopenta[a]naphthalen-3-ide;8,8,9-trimethyl-3-thia-8-silatricyclo[5.1.1.02,6]nona-1(9),2(6),4-triene;zirconium
CID 87996343
2-methyl-3H-cyclopenta[a]naphthalen-3-ide;4,8,8,9-tetramethyl-3-oxa-8-silatricyclo[5.1.1.02,6]nona-1(9),2(6),4-triene;zirconium
CID 87996057
4-ethyl-2,2-dimethyl-5-thia-2-silatricyclo[4.2.1.03,9]nona-1(8),3,6-triene;2-methyl-3H-cyclopenta[a]naphthalen-3-ide;zirconium(3+);dichloride
CID 22476496
bis(2-(3H-cyclopenta[a]naphthalen-3-id-2-yl)furan);zirconium(4+);dichloride
CID 18008354
CID 173240118
CID 173240118
CID 173197869
CID 173197869
CID 157447863
CID 157447863

Frequently Asked Questions

What is the IUPAC name of bis(2-methyl-3H-cyclopenta[a]naphthalen-3-ide);zirconium(4+);dichloride?
The IUPAC name of bis(2-methyl-3H-cyclopenta[a]naphthalen-3-ide);zirconium(4+);dichloride (CID 22645737) is bis(2-methyl-3H-cyclopenta[a]naphthalen-3-ide);zirconium(4+);dichloride.
What is the SMILES notation for bis(2-methyl-3H-cyclopenta[a]naphthalen-3-ide);zirconium(4+);dichloride?
The canonical SMILES for bis(2-methyl-3H-cyclopenta[a]naphthalen-3-ide);zirconium(4+);dichloride is Cc1cc2c(ccc3ccccc32)[cH-]1.Cc1cc2c(ccc3ccccc32)[cH-]1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of bis(2-methyl-3H-cyclopenta[a]naphthalen-3-ide);zirconium(4+);dichloride?
The InChIKey is QMTPGGJWTXDWJX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H11.2ClH.Zr/c2*1-10-8-12-7-6-11-4-2-3-5-13(11)14(12)9-10;;;/h2*2-9H,1H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(2-methyl-3H-cyclopenta[a]naphthalen-3-ide);zirconium(4+);dichloride?
bis(2-methyl-3H-cyclopenta[a]naphthalen-3-ide);zirconium(4+);dichloride has a molecular weight of 520.61 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methyl-3H-cyclopenta[a]naphthalen-3-ide);zirconium(4+);dichloride is sourced from PubChem (CID 22645737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).