3-benzhydrylidene-2,7-ditert-butyl-1-(6,7-dimethyl-1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride

C45H43Cl2Zr — CID 87558189

IUPAC3-benzhydrylidene-2,7-ditert-butyl-1-(6,7-dimethyl-1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride
SMILESCc1ccc2c(c1C)C(c1c(C(C)(C)C)c(=C(c3ccccc3)c3ccccc3)cc3c1=[C-]c1cc(C(C)(C)C)ccc1-3)C=C2.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C45H43.2ClH.Zr/c1-28-19-20-32-21-23-36(40(32)29(28)2)42-38-26-33-25-34(44(3,4)5)22-24-35(33)37(38)27-39(43(42)45(6,7)8)41(30-15-11-9-12-16-30)31-17-13-10-14-18-31;;;/h9-25,27,36H,1-8H3;2*1H;/q-1;;;+3/p-2
InChIKeyDMLOJLPDZSXQNW-UHFFFAOYSA-L
MW745.97 g/mol
LogP4.00
Rot. Bonds3

About 3-benzhydrylidene-2,7-ditert-butyl-1-(6,7-dimethyl-1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride

3-benzhydrylidene-2,7-ditert-butyl-1-(6,7-dimethyl-1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride (PubChem CID 87558189) has the molecular formula C45H43Cl2Zr and a molecular weight of 745.97 g/mol. Its IUPAC name is 3-benzhydrylidene-2,7-ditert-butyl-1-(6,7-dimethyl-1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride.

Molecular Properties

Compound Name3-benzhydrylidene-2,7-ditert-butyl-1-(6,7-dimethyl-1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride
PubChem CID87558189
Molecular FormulaC45H43Cl2Zr
Molecular Weight745.97 g/mol
Exact Mass743.18
IUPAC Name3-benzhydrylidene-2,7-ditert-butyl-1-(6,7-dimethyl-1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride
SMILESCc1ccc2c(c1C)C(c1c(C(C)(C)C)c(=C(c3ccccc3)c3ccccc3)cc3c1=[C-]c1cc(C(C)(C)C)ccc1-3)C=C2.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C45H43.2ClH.Zr/c1-28-19-20-32-21-23-36(40(32)29(28)2)42-38-26-33-25-34(44(3,4)5)22-24-35(33)37(38)27-39(43(42)45(6,7)8)41(30-15-11-9-12-16-30)31-17-13-10-14-18-31;;;/h9-25,27,36H,1-8H3;2*1H;/q-1;;;+3/p-2
InChIKeyDMLOJLPDZSXQNW-UHFFFAOYSA-L
XLogP4.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500745.97
LogP ≤ 54.00
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 3-benzhydrylidene-2,7-ditert-butyl-1-(6,7-dimethyl-1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride?
The IUPAC name of 3-benzhydrylidene-2,7-ditert-butyl-1-(6,7-dimethyl-1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride (CID 87558189) is 3-benzhydrylidene-2,7-ditert-butyl-1-(6,7-dimethyl-1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride.
What is the SMILES notation for 3-benzhydrylidene-2,7-ditert-butyl-1-(6,7-dimethyl-1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride?
The canonical SMILES for 3-benzhydrylidene-2,7-ditert-butyl-1-(6,7-dimethyl-1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride is Cc1ccc2c(c1C)C(c1c(C(C)(C)C)c(=C(c3ccccc3)c3ccccc3)cc3c1=[C-]c1cc(C(C)(C)C)ccc1-3)C=C2.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 3-benzhydrylidene-2,7-ditert-butyl-1-(6,7-dimethyl-1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride?
The InChIKey is DMLOJLPDZSXQNW-UHFFFAOYSA-L. The full InChI is InChI=1S/C45H43.2ClH.Zr/c1-28-19-20-32-21-23-36(40(32)29(28)2)42-38-26-33-25-34(44(3,4)5)22-24-35(33)37(38)27-39(43(42)45(6,7)8)41(30-15-11-9-12-16-30)31-17-13-10-14-18-31;;;/h9-25,27,36H,1-8H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 3-benzhydrylidene-2,7-ditert-butyl-1-(6,7-dimethyl-1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride?
3-benzhydrylidene-2,7-ditert-butyl-1-(6,7-dimethyl-1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride has a molecular weight of 745.97 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydrylidene-2,7-ditert-butyl-1-(6,7-dimethyl-1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride is sourced from PubChem (CID 87558189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).