benzene;dichlorozirconium;2,7-dimethyl-9H-fluoren-9-ide

C27H23Cl2Zr-3 — CID 174569576

IUPACbenzene;dichlorozirconium;2,7-dimethyl-9H-fluoren-9-ide
SMILESCc1ccc2c(c1)[cH-]c1cc(C)ccc12.Cl[Zr]Cl.[c-]1ccccc1.[c-]1ccccc1
InChIInChI=1S/C15H13.2C6H5.2ClH.Zr/c1-10-3-5-14-12(7-10)9-13-8-11(2)4-6-15(13)14;2*1-2-4-6-5-3-1;;;/h3-9H,1-2H3;2*1-5H;2*1H;/q3*-1;;;+2/p-2
InChIKeyVNIWXYVEMKGMQI-UHFFFAOYSA-L
MW509.61 g/mol
LogP8.68
Rot. Bonds

About benzene;dichlorozirconium;2,7-dimethyl-9H-fluoren-9-ide

benzene;dichlorozirconium;2,7-dimethyl-9H-fluoren-9-ide (PubChem CID 174569576) has the molecular formula C27H23Cl2Zr-3 and a molecular weight of 509.61 g/mol. Its IUPAC name is benzene;dichlorozirconium;2,7-dimethyl-9H-fluoren-9-ide.

Molecular Properties

Compound Namebenzene;dichlorozirconium;2,7-dimethyl-9H-fluoren-9-ide
PubChem CID174569576
Molecular FormulaC27H23Cl2Zr-3
Molecular Weight509.61 g/mol
Exact Mass507.02
IUPAC Namebenzene;dichlorozirconium;2,7-dimethyl-9H-fluoren-9-ide
SMILESCc1ccc2c(c1)[cH-]c1cc(C)ccc12.Cl[Zr]Cl.[c-]1ccccc1.[c-]1ccccc1
InChIInChI=1S/C15H13.2C6H5.2ClH.Zr/c1-10-3-5-14-12(7-10)9-13-8-11(2)4-6-15(13)14;2*1-2-4-6-5-3-1;;;/h3-9H,1-2H3;2*1-5H;2*1H;/q3*-1;;;+2/p-2
InChIKeyVNIWXYVEMKGMQI-UHFFFAOYSA-L
XLogP8.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 58.68
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

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bis(3-methylphenyl)silylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dimethyl-9H-fluoren-9-ide
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Frequently Asked Questions

What is the IUPAC name of benzene;dichlorozirconium;2,7-dimethyl-9H-fluoren-9-ide?
The IUPAC name of benzene;dichlorozirconium;2,7-dimethyl-9H-fluoren-9-ide (CID 174569576) is benzene;dichlorozirconium;2,7-dimethyl-9H-fluoren-9-ide.
What is the SMILES notation for benzene;dichlorozirconium;2,7-dimethyl-9H-fluoren-9-ide?
The canonical SMILES for benzene;dichlorozirconium;2,7-dimethyl-9H-fluoren-9-ide is Cc1ccc2c(c1)[cH-]c1cc(C)ccc12.Cl[Zr]Cl.[c-]1ccccc1.[c-]1ccccc1.
What is the InChIKey of benzene;dichlorozirconium;2,7-dimethyl-9H-fluoren-9-ide?
The InChIKey is VNIWXYVEMKGMQI-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H13.2C6H5.2ClH.Zr/c1-10-3-5-14-12(7-10)9-13-8-11(2)4-6-15(13)14;2*1-2-4-6-5-3-1;;;/h3-9H,1-2H3;2*1-5H;2*1H;/q3*-1;;;+2/p-2.
What are the key properties of benzene;dichlorozirconium;2,7-dimethyl-9H-fluoren-9-ide?
benzene;dichlorozirconium;2,7-dimethyl-9H-fluoren-9-ide has a molecular weight of 509.61 g/mol, XLogP of 8.68, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;dichlorozirconium;2,7-dimethyl-9H-fluoren-9-ide is sourced from PubChem (CID 174569576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).