benzhydrylidenezirconium(2+);5-butyl-2-tert-butylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride

C49H60Cl2Zr-2 — CID 87215605

IUPACbenzhydrylidenezirconium(2+);5-butyl-2-tert-butylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride
SMILESCCCCC1[C-]=CC(C(C)(C)C)=C1.Cc1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)cc1C2.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H29.C13H10.C13H21.2ClH.Zr/c1-14-9-16-11-17-10-15(2)21(23(6,7)8)13-19(17)18(16)12-20(14)22(3,4)5;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-5-6-7-11-8-9-12(10-11)13(2,3)4;;;/h9,12-13H,11H2,1-8H3;1-10H;9-11H,5-7H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyQZNSTNVHSFYLGV-UHFFFAOYSA-L
MW811.15 g/mol
LogP7.22
Rot. Bonds5

About benzhydrylidenezirconium(2+);5-butyl-2-tert-butylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride

benzhydrylidenezirconium(2+);5-butyl-2-tert-butylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride (PubChem CID 87215605) has the molecular formula C49H60Cl2Zr-2 and a molecular weight of 811.15 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);5-butyl-2-tert-butylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride.

Molecular Properties

Compound Namebenzhydrylidenezirconium(2+);5-butyl-2-tert-butylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride
PubChem CID87215605
Molecular FormulaC49H60Cl2Zr-2
Molecular Weight811.15 g/mol
Exact Mass808.31
IUPAC Namebenzhydrylidenezirconium(2+);5-butyl-2-tert-butylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride
SMILESCCCCC1[C-]=CC(C(C)(C)C)=C1.Cc1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)cc1C2.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H29.C13H10.C13H21.2ClH.Zr/c1-14-9-16-11-17-10-15(2)21(23(6,7)8)13-19(17)18(16)12-20(14)22(3,4)5;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-5-6-7-11-8-9-12(10-11)13(2,3)4;;;/h9,12-13H,11H2,1-8H3;1-10H;9-11H,5-7H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyQZNSTNVHSFYLGV-UHFFFAOYSA-L
XLogP7.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.15
LogP ≤ 57.22
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+);5-butyl-2-tert-butylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride?
The IUPAC name of benzhydrylidenezirconium(2+);5-butyl-2-tert-butylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride (CID 87215605) is benzhydrylidenezirconium(2+);5-butyl-2-tert-butylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride.
What is the SMILES notation for benzhydrylidenezirconium(2+);5-butyl-2-tert-butylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride?
The canonical SMILES for benzhydrylidenezirconium(2+);5-butyl-2-tert-butylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride is CCCCC1[C-]=CC(C(C)(C)C)=C1.Cc1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)cc1C2.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydrylidenezirconium(2+);5-butyl-2-tert-butylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride?
The InChIKey is QZNSTNVHSFYLGV-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H29.C13H10.C13H21.2ClH.Zr/c1-14-9-16-11-17-10-15(2)21(23(6,7)8)13-19(17)18(16)12-20(14)22(3,4)5;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-5-6-7-11-8-9-12(10-11)13(2,3)4;;;/h9,12-13H,11H2,1-8H3;1-10H;9-11H,5-7H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of benzhydrylidenezirconium(2+);5-butyl-2-tert-butylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride?
benzhydrylidenezirconium(2+);5-butyl-2-tert-butylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride has a molecular weight of 811.15 g/mol, XLogP of 7.22, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenezirconium(2+);5-butyl-2-tert-butylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride is sourced from PubChem (CID 87215605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).