dichlorozirconium(2+);2-methyl-5-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan;2-methyl-5-(4-phenyl-1H-inden-1-id-2-yl)furan

C41H32Cl2O2Zr — CID 175193982

IUPACdichlorozirconium(2+);2-methyl-5-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan;2-methyl-5-(4-phenyl-1H-inden-1-id-2-yl)furan
SMILESCc1ccc(-c2cc3c(-c4ccccc4)c(C)ccc3[cH-]2)o1.Cc1ccc(-c2cc3c(-c4ccccc4)cccc3[cH-]2)o1.Cl[Zr+2]Cl
InChIInChI=1S/C21H17O.C20H15O.2ClH.Zr/c1-14-8-10-17-12-18(20-11-9-15(2)22-20)13-19(17)21(14)16-6-4-3-5-7-16;1-14-10-11-20(21-14)17-12-16-8-5-9-18(19(16)13-17)15-6-3-2-4-7-15;;;/h3-13H,1-2H3;2-13H,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyMGTAUYZIUMFHJN-UHFFFAOYSA-L
MW718.84 g/mol
LogP13.27
Rot. Bonds4

About dichlorozirconium(2+);2-methyl-5-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan;2-methyl-5-(4-phenyl-1H-inden-1-id-2-yl)furan

dichlorozirconium(2+);2-methyl-5-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan;2-methyl-5-(4-phenyl-1H-inden-1-id-2-yl)furan (PubChem CID 175193982) has the molecular formula C41H32Cl2O2Zr and a molecular weight of 718.84 g/mol. Its IUPAC name is dichlorozirconium(2+);2-methyl-5-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan;2-methyl-5-(4-phenyl-1H-inden-1-id-2-yl)furan.

Molecular Properties

Compound Namedichlorozirconium(2+);2-methyl-5-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan;2-methyl-5-(4-phenyl-1H-inden-1-id-2-yl)furan
PubChem CID175193982
Molecular FormulaC41H32Cl2O2Zr
Molecular Weight718.84 g/mol
Exact Mass716.08
IUPAC Namedichlorozirconium(2+);2-methyl-5-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan;2-methyl-5-(4-phenyl-1H-inden-1-id-2-yl)furan
SMILESCc1ccc(-c2cc3c(-c4ccccc4)c(C)ccc3[cH-]2)o1.Cc1ccc(-c2cc3c(-c4ccccc4)cccc3[cH-]2)o1.Cl[Zr+2]Cl
InChIInChI=1S/C21H17O.C20H15O.2ClH.Zr/c1-14-8-10-17-12-18(20-11-9-15(2)22-20)13-19(17)21(14)16-6-4-3-5-7-16;1-14-10-11-20(21-14)17-12-16-8-5-9-18(19(16)13-17)15-6-3-2-4-7-15;;;/h3-13H,1-2H3;2-13H,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyMGTAUYZIUMFHJN-UHFFFAOYSA-L
XLogP13.27
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.84
LogP ≤ 513.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze dichlorozirconium(2+);2-methyl-5-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan;2-methyl-5-(4-phenyl-1H-inden-1-id-2-yl)furan 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

2-methyl-5-[5-methyl-4-(4-phenylphenyl)-1H-inden-1-id-2-yl]furan;zirconium
CID 151196399
CID 87358362
CID 87358362
2-tert-butyl-5-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan;dichlorozirconium
CID 175190469
bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-methylfuran);titanium(4+);dichloride
CID 18420976
bis(2-phenyl-5-(4-phenyl-1H-inden-1-id-2-yl)furan);zirconium(4+);dichloride
CID 18420842
CID 173027351
CID 173027351
2-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan;zirconium
CID 160925897
dimethylsilylidenehafnium(2+);bis(2-methyl-5-[4-(4-propan-2-ylphenyl)-1H-inden-1-id-2-yl]furan);dihydrochloride
CID 90370159
CID 140688766
CID 140688766
bis(2-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan);zirconium(4+);dichloride
CID 175871744
dichloro(dimethylsilylidene)zirconium;bis(2-(5-ethyl-6-methyl-4-phenyl-1H-inden-1-id-2-yl)-5-methylfuran)
CID 154439982
dichlorozirconium(2+);2-methyl-4-phenyl-1H-inden-1-ide;6-methyl-8-phenyl-1,2,3,5-tetrahydro-s-indacen-5-ide
CID 162767498

Frequently Asked Questions

What is the IUPAC name of dichlorozirconium(2+);2-methyl-5-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan;2-methyl-5-(4-phenyl-1H-inden-1-id-2-yl)furan?
The IUPAC name of dichlorozirconium(2+);2-methyl-5-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan;2-methyl-5-(4-phenyl-1H-inden-1-id-2-yl)furan (CID 175193982) is dichlorozirconium(2+);2-methyl-5-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan;2-methyl-5-(4-phenyl-1H-inden-1-id-2-yl)furan.
What is the SMILES notation for dichlorozirconium(2+);2-methyl-5-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan;2-methyl-5-(4-phenyl-1H-inden-1-id-2-yl)furan?
The canonical SMILES for dichlorozirconium(2+);2-methyl-5-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan;2-methyl-5-(4-phenyl-1H-inden-1-id-2-yl)furan is Cc1ccc(-c2cc3c(-c4ccccc4)c(C)ccc3[cH-]2)o1.Cc1ccc(-c2cc3c(-c4ccccc4)cccc3[cH-]2)o1.Cl[Zr+2]Cl.
What is the InChIKey of dichlorozirconium(2+);2-methyl-5-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan;2-methyl-5-(4-phenyl-1H-inden-1-id-2-yl)furan?
The InChIKey is MGTAUYZIUMFHJN-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H17O.C20H15O.2ClH.Zr/c1-14-8-10-17-12-18(20-11-9-15(2)22-20)13-19(17)21(14)16-6-4-3-5-7-16;1-14-10-11-20(21-14)17-12-16-8-5-9-18(19(16)13-17)15-6-3-2-4-7-15;;;/h3-13H,1-2H3;2-13H,1H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of dichlorozirconium(2+);2-methyl-5-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan;2-methyl-5-(4-phenyl-1H-inden-1-id-2-yl)furan?
dichlorozirconium(2+);2-methyl-5-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan;2-methyl-5-(4-phenyl-1H-inden-1-id-2-yl)furan has a molecular weight of 718.84 g/mol, XLogP of 13.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorozirconium(2+);2-methyl-5-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan;2-methyl-5-(4-phenyl-1H-inden-1-id-2-yl)furan is sourced from PubChem (CID 175193982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).