benzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,7-diethyl-2-methyl-9H-fluoren-9-ide;dichloride

C36H33Cl2Zr- — CID 87109620

IUPACbenzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,7-diethyl-2-methyl-9H-fluoren-9-ide;dichloride
SMILESCCc1ccc2c(c1)=[C-]C1=C(C3=CC=CC3)C(C)(CC)C=CC=21.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H23.C13H10.2ClH.Zr/c1-4-16-10-11-19-18(14-16)15-21-20(19)12-13-23(3,5-2)22(21)17-8-6-7-9-17;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;;;/h6-8,10-14H,4-5,9H2,1-3H3;1-10H;2*1H;/q-1;;;;+2/p-2
InChIKeyWYRGVEHMVLIFAH-UHFFFAOYSA-L
MW627.79 g/mol
LogP1.05
Rot. Bonds5

About benzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,7-diethyl-2-methyl-9H-fluoren-9-ide;dichloride

benzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,7-diethyl-2-methyl-9H-fluoren-9-ide;dichloride (PubChem CID 87109620) has the molecular formula C36H33Cl2Zr- and a molecular weight of 627.79 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,7-diethyl-2-methyl-9H-fluoren-9-ide;dichloride.

Molecular Properties

Compound Namebenzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,7-diethyl-2-methyl-9H-fluoren-9-ide;dichloride
PubChem CID87109620
Molecular FormulaC36H33Cl2Zr-
Molecular Weight627.79 g/mol
Exact Mass625.10
IUPAC Namebenzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,7-diethyl-2-methyl-9H-fluoren-9-ide;dichloride
SMILESCCc1ccc2c(c1)=[C-]C1=C(C3=CC=CC3)C(C)(CC)C=CC=21.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H23.C13H10.2ClH.Zr/c1-4-16-10-11-19-18(14-16)15-21-20(19)12-13-23(3,5-2)22(21)17-8-6-7-9-17;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;;;/h6-8,10-14H,4-5,9H2,1-3H3;1-10H;2*1H;/q-1;;;;+2/p-2
InChIKeyWYRGVEHMVLIFAH-UHFFFAOYSA-L
XLogP1.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.79
LogP ≤ 51.05
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+);1-cyclopenta-1,3-dien-1-yl-2,7-diethyl-2-methyl-9H-fluoren-9-ide;dichloride?
The IUPAC name of benzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,7-diethyl-2-methyl-9H-fluoren-9-ide;dichloride (CID 87109620) is benzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,7-diethyl-2-methyl-9H-fluoren-9-ide;dichloride.
What is the SMILES notation for benzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,7-diethyl-2-methyl-9H-fluoren-9-ide;dichloride?
The canonical SMILES for benzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,7-diethyl-2-methyl-9H-fluoren-9-ide;dichloride is CCc1ccc2c(c1)=[C-]C1=C(C3=CC=CC3)C(C)(CC)C=CC=21.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,7-diethyl-2-methyl-9H-fluoren-9-ide;dichloride?
The InChIKey is WYRGVEHMVLIFAH-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H23.C13H10.2ClH.Zr/c1-4-16-10-11-19-18(14-16)15-21-20(19)12-13-23(3,5-2)22(21)17-8-6-7-9-17;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;;;/h6-8,10-14H,4-5,9H2,1-3H3;1-10H;2*1H;/q-1;;;;+2/p-2.
What are the key properties of benzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,7-diethyl-2-methyl-9H-fluoren-9-ide;dichloride?
benzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,7-diethyl-2-methyl-9H-fluoren-9-ide;dichloride has a molecular weight of 627.79 g/mol, XLogP of 1.05, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,7-diethyl-2-methyl-9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87109620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).