benzhydrylidene(dichloro)zirconium;9H-fluoren-9-ide;7-phenyl-1H-inden-1-ide

C41H30Cl2Zr-2 — CID 173081477

IUPACbenzhydrylidene(dichloro)zirconium;9H-fluoren-9-ide;7-phenyl-1H-inden-1-ide
SMILESCl[Zr](Cl)=C(c1ccccc1)c1ccccc1.c1ccc(-c2cccc3cc[cH-]c23)cc1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C15H11.C13H9.C13H10.2ClH.Zr/c1-2-6-12(7-3-1)14-10-4-8-13-9-5-11-15(13)14;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;;;/h1-11H;1-9H;1-10H;2*1H;/q2*-1;;;;+2/p-2
InChIKeyOIIUFJQXPHOAQT-UHFFFAOYSA-L
MW684.82 g/mol
LogP12.12
Rot. Bonds3

About benzhydrylidene(dichloro)zirconium;9H-fluoren-9-ide;7-phenyl-1H-inden-1-ide

benzhydrylidene(dichloro)zirconium;9H-fluoren-9-ide;7-phenyl-1H-inden-1-ide (PubChem CID 173081477) has the molecular formula C41H30Cl2Zr-2 and a molecular weight of 684.82 g/mol. Its IUPAC name is benzhydrylidene(dichloro)zirconium;9H-fluoren-9-ide;7-phenyl-1H-inden-1-ide.

Molecular Properties

Compound Namebenzhydrylidene(dichloro)zirconium;9H-fluoren-9-ide;7-phenyl-1H-inden-1-ide
PubChem CID173081477
Molecular FormulaC41H30Cl2Zr-2
Molecular Weight684.82 g/mol
Exact Mass682.08
IUPAC Namebenzhydrylidene(dichloro)zirconium;9H-fluoren-9-ide;7-phenyl-1H-inden-1-ide
SMILESCl[Zr](Cl)=C(c1ccccc1)c1ccccc1.c1ccc(-c2cccc3cc[cH-]c23)cc1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C15H11.C13H9.C13H10.2ClH.Zr/c1-2-6-12(7-3-1)14-10-4-8-13-9-5-11-15(13)14;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;;;/h1-11H;1-9H;1-10H;2*1H;/q2*-1;;;;+2/p-2
InChIKeyOIIUFJQXPHOAQT-UHFFFAOYSA-L
XLogP12.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.82
LogP ≤ 512.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

benzhydrylidene(dichloro)zirconium;2,7-dimethyl-9H-fluoren-9-ide;1H-inden-1-ide
CID 173081411
dichloro(dimethylsilylidene)zirconium;2,4-diphenyl-1H-inden-1-ide;1H-inden-1-ide
CID 173268351
benzhydrylidene(dichloro)zirconium;1,2-diethylcyclopenta-1,3-diene;1H-inden-1-ide
CID 154419546
benzhydrylidenezirconium(2+);6,7-dimethyl-1H-inden-1-ide;9H-fluoren-9-ide
CID 173229693
benzhydrylidene(dichloro)zirconium;cyclopenta-1,4-dien-1-yl(trimethyl)silane;1H-inden-1-ide
CID 154419542
CID 173237214
CID 173237214
ethene;9H-fluoren-9-ide;hafnium;bis(1H-inden-1-ide)
CID 173236911
CID 173309893
CID 173309893
CID 173309894
CID 173309894
bis(1H-inden-1-ide);bis(2-methyl-4-phenyl-1H-inden-1-ide);bis(zirconium(2+));dichloride
CID 23369269
CID 158657616
CID 158657616
9H-fluoren-9-ide;1H-inden-1-ide;propane;zirconium(3+)
CID 173317485

Frequently Asked Questions

What is the IUPAC name of benzhydrylidene(dichloro)zirconium;9H-fluoren-9-ide;7-phenyl-1H-inden-1-ide?
The IUPAC name of benzhydrylidene(dichloro)zirconium;9H-fluoren-9-ide;7-phenyl-1H-inden-1-ide (CID 173081477) is benzhydrylidene(dichloro)zirconium;9H-fluoren-9-ide;7-phenyl-1H-inden-1-ide.
What is the SMILES notation for benzhydrylidene(dichloro)zirconium;9H-fluoren-9-ide;7-phenyl-1H-inden-1-ide?
The canonical SMILES for benzhydrylidene(dichloro)zirconium;9H-fluoren-9-ide;7-phenyl-1H-inden-1-ide is Cl[Zr](Cl)=C(c1ccccc1)c1ccccc1.c1ccc(-c2cccc3cc[cH-]c23)cc1.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of benzhydrylidene(dichloro)zirconium;9H-fluoren-9-ide;7-phenyl-1H-inden-1-ide?
The InChIKey is OIIUFJQXPHOAQT-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H11.C13H9.C13H10.2ClH.Zr/c1-2-6-12(7-3-1)14-10-4-8-13-9-5-11-15(13)14;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;;;/h1-11H;1-9H;1-10H;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of benzhydrylidene(dichloro)zirconium;9H-fluoren-9-ide;7-phenyl-1H-inden-1-ide?
benzhydrylidene(dichloro)zirconium;9H-fluoren-9-ide;7-phenyl-1H-inden-1-ide has a molecular weight of 684.82 g/mol, XLogP of 12.12, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidene(dichloro)zirconium;9H-fluoren-9-ide;7-phenyl-1H-inden-1-ide is sourced from PubChem (CID 173081477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).