benzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;2,6-dimethyl-1H-inden-1-ide

C41H38Zr — CID 173157038

IUPACbenzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;2,6-dimethyl-1H-inden-1-ide
SMILESCCc1ccc2c(c1)[cH-]c1cc(CC)ccc12.Cc1ccc2cc(C)[cH-]c2c1.[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H17.C13H10.C11H11.Zr/c1-3-12-5-7-16-14(9-12)11-15-10-13(4-2)6-8-17(15)16;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-8-3-4-10-6-9(2)7-11(10)5-8;/h5-11H,3-4H2,1-2H3;1-10H;3-7H,1-2H3;/q-1;;-1;+2
InChIKeyVOECQRXJJLUNBR-UHFFFAOYSA-N
MW621.98 g/mol
LogP10.81
Rot. Bonds4

About benzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;2,6-dimethyl-1H-inden-1-ide

benzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;2,6-dimethyl-1H-inden-1-ide (PubChem CID 173157038) has the molecular formula C41H38Zr and a molecular weight of 621.98 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;2,6-dimethyl-1H-inden-1-ide.

Molecular Properties

Compound Namebenzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;2,6-dimethyl-1H-inden-1-ide
PubChem CID173157038
Molecular FormulaC41H38Zr
Molecular Weight621.98 g/mol
Exact Mass620.20
IUPAC Namebenzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;2,6-dimethyl-1H-inden-1-ide
SMILESCCc1ccc2c(c1)[cH-]c1cc(CC)ccc12.Cc1ccc2cc(C)[cH-]c2c1.[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H17.C13H10.C11H11.Zr/c1-3-12-5-7-16-14(9-12)11-15-10-13(4-2)6-8-17(15)16;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-8-3-4-10-6-9(2)7-11(10)5-8;/h5-11H,3-4H2,1-2H3;1-10H;3-7H,1-2H3;/q-1;;-1;+2
InChIKeyVOECQRXJJLUNBR-UHFFFAOYSA-N
XLogP10.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.98
LogP ≤ 510.81
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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Frequently Asked Questions

What is the IUPAC name of benzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;2,6-dimethyl-1H-inden-1-ide?
The IUPAC name of benzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;2,6-dimethyl-1H-inden-1-ide (CID 173157038) is benzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;2,6-dimethyl-1H-inden-1-ide.
What is the SMILES notation for benzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;2,6-dimethyl-1H-inden-1-ide?
The canonical SMILES for benzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;2,6-dimethyl-1H-inden-1-ide is CCc1ccc2c(c1)[cH-]c1cc(CC)ccc12.Cc1ccc2cc(C)[cH-]c2c1.[Zr+2]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;2,6-dimethyl-1H-inden-1-ide?
The InChIKey is VOECQRXJJLUNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17.C13H10.C11H11.Zr/c1-3-12-5-7-16-14(9-12)11-15-10-13(4-2)6-8-17(15)16;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-8-3-4-10-6-9(2)7-11(10)5-8;/h5-11H,3-4H2,1-2H3;1-10H;3-7H,1-2H3;/q-1;;-1;+2.
What are the key properties of benzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;2,6-dimethyl-1H-inden-1-ide?
benzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;2,6-dimethyl-1H-inden-1-ide has a molecular weight of 621.98 g/mol, XLogP of 10.81, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;2,6-dimethyl-1H-inden-1-ide is sourced from PubChem (CID 173157038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).