benzhydrylidenezirconium(2+);2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,5-dipropyl-9H-fluoren-9-ide;dichloride

C45H51Cl2Zr- — CID 87110432

IUPACbenzhydrylidenezirconium(2+);2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,5-dipropyl-9H-fluoren-9-ide;dichloride
SMILESCCCc1cc(C(C)(C)C)cc2c1=C1C=CC(CCC)(C(C)(C)C)C(C3=CC=CC3)=C1[C-]=2.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H41.C13H10.2ClH.Zr/c1-9-13-23-19-25(30(3,4)5)20-24-21-27-26(28(23)24)16-18-32(17-10-2,31(6,7)8)29(27)22-14-11-12-15-22;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;;;/h11-12,14,16,18-20H,9-10,13,15,17H2,1-8H3;1-10H;2*1H;/q-1;;;;+2/p-2
InChIKeyZQSDGMXBBUEZHQ-UHFFFAOYSA-L
MW754.03 g/mol
LogP4.15
Rot. Bonds7

About benzhydrylidenezirconium(2+);2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,5-dipropyl-9H-fluoren-9-ide;dichloride

benzhydrylidenezirconium(2+);2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,5-dipropyl-9H-fluoren-9-ide;dichloride (PubChem CID 87110432) has the molecular formula C45H51Cl2Zr- and a molecular weight of 754.03 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,5-dipropyl-9H-fluoren-9-ide;dichloride.

Molecular Properties

Compound Namebenzhydrylidenezirconium(2+);2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,5-dipropyl-9H-fluoren-9-ide;dichloride
PubChem CID87110432
Molecular FormulaC45H51Cl2Zr-
Molecular Weight754.03 g/mol
Exact Mass751.24
IUPAC Namebenzhydrylidenezirconium(2+);2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,5-dipropyl-9H-fluoren-9-ide;dichloride
SMILESCCCc1cc(C(C)(C)C)cc2c1=C1C=CC(CCC)(C(C)(C)C)C(C3=CC=CC3)=C1[C-]=2.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H41.C13H10.2ClH.Zr/c1-9-13-23-19-25(30(3,4)5)20-24-21-27-26(28(23)24)16-18-32(17-10-2,31(6,7)8)29(27)22-14-11-12-15-22;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;;;/h11-12,14,16,18-20H,9-10,13,15,17H2,1-8H3;1-10H;2*1H;/q-1;;;;+2/p-2
InChIKeyZQSDGMXBBUEZHQ-UHFFFAOYSA-L
XLogP4.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500754.03
LogP ≤ 54.15
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-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,5-dipropyl-9H-fluoren-9-ide;dichloride?
The IUPAC name of benzhydrylidenezirconium(2+);2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,5-dipropyl-9H-fluoren-9-ide;dichloride (CID 87110432) is benzhydrylidenezirconium(2+);2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,5-dipropyl-9H-fluoren-9-ide;dichloride.
What is the SMILES notation for benzhydrylidenezirconium(2+);2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,5-dipropyl-9H-fluoren-9-ide;dichloride?
The canonical SMILES for benzhydrylidenezirconium(2+);2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,5-dipropyl-9H-fluoren-9-ide;dichloride is CCCc1cc(C(C)(C)C)cc2c1=C1C=CC(CCC)(C(C)(C)C)C(C3=CC=CC3)=C1[C-]=2.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydrylidenezirconium(2+);2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,5-dipropyl-9H-fluoren-9-ide;dichloride?
The InChIKey is ZQSDGMXBBUEZHQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H41.C13H10.2ClH.Zr/c1-9-13-23-19-25(30(3,4)5)20-24-21-27-26(28(23)24)16-18-32(17-10-2,31(6,7)8)29(27)22-14-11-12-15-22;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;;;/h11-12,14,16,18-20H,9-10,13,15,17H2,1-8H3;1-10H;2*1H;/q-1;;;;+2/p-2.
What are the key properties of benzhydrylidenezirconium(2+);2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,5-dipropyl-9H-fluoren-9-ide;dichloride?
benzhydrylidenezirconium(2+);2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,5-dipropyl-9H-fluoren-9-ide;dichloride has a molecular weight of 754.03 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenezirconium(2+);2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,5-dipropyl-9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87110432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).