benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;dichloride

C50H56Cl2Zr-2 — CID 87364227

IUPACbenzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;dichloride
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC1[C-]=CC(C2C3CC4CC(C3)CC2C4)=C1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25.C16H21.C13H10.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-10-2-3-13(4-10)16-14-6-11-5-12(8-14)9-15(16)7-11;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;;;/h7-13H,1-6H3;3-4,10-12,14-16H,5-9H2,1H3;1-10H;2*1H;/q2*-1;;;;+2/p-2
InChIKeyNHXIBZHXVRRVJL-UHFFFAOYSA-L
MW819.13 g/mol
LogP7.11
Rot. Bonds3

About benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;dichloride

benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;dichloride (PubChem CID 87364227) has the molecular formula C50H56Cl2Zr-2 and a molecular weight of 819.13 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;dichloride.

Molecular Properties

Compound Namebenzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;dichloride
PubChem CID87364227
Molecular FormulaC50H56Cl2Zr-2
Molecular Weight819.13 g/mol
Exact Mass816.28
IUPAC Namebenzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;dichloride
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC1[C-]=CC(C2C3CC4CC(C3)CC2C4)=C1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25.C16H21.C13H10.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-10-2-3-13(4-10)16-14-6-11-5-12(8-14)9-15(16)7-11;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;;;/h7-13H,1-6H3;3-4,10-12,14-16H,5-9H2,1H3;1-10H;2*1H;/q2*-1;;;;+2/p-2
InChIKeyNHXIBZHXVRRVJL-UHFFFAOYSA-L
XLogP7.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.13
LogP ≤ 57.11
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-9H-fluoren-9-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;dichloride?
The IUPAC name of benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;dichloride (CID 87364227) is benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;dichloride.
What is the SMILES notation for benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;dichloride?
The canonical SMILES for benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;dichloride is CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC1[C-]=CC(C2C3CC4CC(C3)CC2C4)=C1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;dichloride?
The InChIKey is NHXIBZHXVRRVJL-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C16H21.C13H10.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-10-2-3-13(4-10)16-14-6-11-5-12(8-14)9-15(16)7-11;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;;;/h7-13H,1-6H3;3-4,10-12,14-16H,5-9H2,1H3;1-10H;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;dichloride?
benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;dichloride has a molecular weight of 819.13 g/mol, XLogP of 7.11, 3 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-9H-fluoren-9-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;dichloride is sourced from PubChem (CID 87364227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).