benzhydrylidene(dichloro)zirconium;2,7-dimethyl-9H-fluoren-9-ide;1H-inden-1-ide

C37H30Cl2Zr-2 — CID 173081411

IUPACbenzhydrylidene(dichloro)zirconium;2,7-dimethyl-9H-fluoren-9-ide;1H-inden-1-ide
SMILESCc1ccc2c(c1)[cH-]c1cc(C)ccc12.Cl[Zr](Cl)=C(c1ccccc1)c1ccccc1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C15H13.C13H10.C9H7.2ClH.Zr/c1-10-3-5-14-12(7-10)9-13-8-11(2)4-6-15(13)14;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-5-9-7-3-6-8(9)4-1;;;/h3-9H,1-2H3;1-10H;1-7H;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyCQWBMZCWHYYDIT-UHFFFAOYSA-L
MW636.78 g/mol
LogP11.07
Rot. Bonds2

About benzhydrylidene(dichloro)zirconium;2,7-dimethyl-9H-fluoren-9-ide;1H-inden-1-ide

benzhydrylidene(dichloro)zirconium;2,7-dimethyl-9H-fluoren-9-ide;1H-inden-1-ide (PubChem CID 173081411) has the molecular formula C37H30Cl2Zr-2 and a molecular weight of 636.78 g/mol. Its IUPAC name is benzhydrylidene(dichloro)zirconium;2,7-dimethyl-9H-fluoren-9-ide;1H-inden-1-ide.

Molecular Properties

Compound Namebenzhydrylidene(dichloro)zirconium;2,7-dimethyl-9H-fluoren-9-ide;1H-inden-1-ide
PubChem CID173081411
Molecular FormulaC37H30Cl2Zr-2
Molecular Weight636.78 g/mol
Exact Mass634.08
IUPAC Namebenzhydrylidene(dichloro)zirconium;2,7-dimethyl-9H-fluoren-9-ide;1H-inden-1-ide
SMILESCc1ccc2c(c1)[cH-]c1cc(C)ccc12.Cl[Zr](Cl)=C(c1ccccc1)c1ccccc1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C15H13.C13H10.C9H7.2ClH.Zr/c1-10-3-5-14-12(7-10)9-13-8-11(2)4-6-15(13)14;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-5-9-7-3-6-8(9)4-1;;;/h3-9H,1-2H3;1-10H;1-7H;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyCQWBMZCWHYYDIT-UHFFFAOYSA-L
XLogP11.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.78
LogP ≤ 511.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze benzhydrylidene(dichloro)zirconium;2,7-dimethyl-9H-fluoren-9-ide;1H-inden-1-ide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzhydrylidene(dichloro)zirconium;2,7-dimethyl-9H-fluoren-9-ide;1H-inden-1-ide?
The IUPAC name of benzhydrylidene(dichloro)zirconium;2,7-dimethyl-9H-fluoren-9-ide;1H-inden-1-ide (CID 173081411) is benzhydrylidene(dichloro)zirconium;2,7-dimethyl-9H-fluoren-9-ide;1H-inden-1-ide.
What is the SMILES notation for benzhydrylidene(dichloro)zirconium;2,7-dimethyl-9H-fluoren-9-ide;1H-inden-1-ide?
The canonical SMILES for benzhydrylidene(dichloro)zirconium;2,7-dimethyl-9H-fluoren-9-ide;1H-inden-1-ide is Cc1ccc2c(c1)[cH-]c1cc(C)ccc12.Cl[Zr](Cl)=C(c1ccccc1)c1ccccc1.c1ccc2[cH-]ccc2c1.
What is the InChIKey of benzhydrylidene(dichloro)zirconium;2,7-dimethyl-9H-fluoren-9-ide;1H-inden-1-ide?
The InChIKey is CQWBMZCWHYYDIT-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H13.C13H10.C9H7.2ClH.Zr/c1-10-3-5-14-12(7-10)9-13-8-11(2)4-6-15(13)14;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-5-9-7-3-6-8(9)4-1;;;/h3-9H,1-2H3;1-10H;1-7H;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of benzhydrylidene(dichloro)zirconium;2,7-dimethyl-9H-fluoren-9-ide;1H-inden-1-ide?
benzhydrylidene(dichloro)zirconium;2,7-dimethyl-9H-fluoren-9-ide;1H-inden-1-ide has a molecular weight of 636.78 g/mol, XLogP of 11.07, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidene(dichloro)zirconium;2,7-dimethyl-9H-fluoren-9-ide;1H-inden-1-ide is sourced from PubChem (CID 173081411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).