2-methyl-2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;1-phenylpropylidenezirconium(2+);2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride

C43H50Cl2Zr-2 — CID 87215800

IUPAC2-methyl-2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;1-phenylpropylidenezirconium(2+);2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride
SMILESCC1[C-]=CC(C2(C)C3CC4CC(C3)CC2C4)=C1.CCC(=[Zr+2])c1ccccc1.Cc1[c-]c2c(cc1C)-c1cc(C)c(C)cc1C2.[Cl-].[Cl-]
InChIInChI=1S/C17H23.C17H17.C9H10.2ClH.Zr/c1-11-3-4-14(5-11)17(2)15-7-12-6-13(9-15)10-16(17)8-12;1-10-5-14-9-15-6-11(2)13(4)8-17(15)16(14)7-12(10)3;1-2-6-9-7-4-3-5-8-9;;;/h4-5,11-13,15-16H,6-10H2,1-2H3;5,7-8H,9H2,1-4H3;3-5,7-8H,2H2,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyQJUFATXJXQSVRC-UHFFFAOYSA-L
MW729.00 g/mol
LogP4.85
Rot. Bonds3

About 2-methyl-2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;1-phenylpropylidenezirconium(2+);2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride

2-methyl-2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;1-phenylpropylidenezirconium(2+);2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride (PubChem CID 87215800) has the molecular formula C43H50Cl2Zr-2 and a molecular weight of 729.00 g/mol. Its IUPAC name is 2-methyl-2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;1-phenylpropylidenezirconium(2+);2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride.

Molecular Properties

Compound Name2-methyl-2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;1-phenylpropylidenezirconium(2+);2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride
PubChem CID87215800
Molecular FormulaC43H50Cl2Zr-2
Molecular Weight729.00 g/mol
Exact Mass726.23
IUPAC Name2-methyl-2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;1-phenylpropylidenezirconium(2+);2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride
SMILESCC1[C-]=CC(C2(C)C3CC4CC(C3)CC2C4)=C1.CCC(=[Zr+2])c1ccccc1.Cc1[c-]c2c(cc1C)-c1cc(C)c(C)cc1C2.[Cl-].[Cl-]
InChIInChI=1S/C17H23.C17H17.C9H10.2ClH.Zr/c1-11-3-4-14(5-11)17(2)15-7-12-6-13(9-15)10-16(17)8-12;1-10-5-14-9-15-6-11(2)13(4)8-17(15)16(14)7-12(10)3;1-2-6-9-7-4-3-5-8-9;;;/h4-5,11-13,15-16H,6-10H2,1-2H3;5,7-8H,9H2,1-4H3;3-5,7-8H,2H2,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyQJUFATXJXQSVRC-UHFFFAOYSA-L
XLogP4.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500729.00
LogP ≤ 54.85
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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Related Compounds

benzhydrylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide
CID 140525343
benzene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;ethane;methylidenezirconium;2-methyl-2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane
CID 140525554
CID 87215698
CID 87215698
benzene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;ethane;methylidenezirconium;2-methyl-2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;dihydrochloride
CID 87216101
3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;1-methyl-1-(3-methylcyclopenta-1,4-dien-1-yl)cyclohexane;propan-2-ylidenezirconium(2+);dichloride
CID 87215685
benzhydrylidenezirconium(2+);3-tert-butyl-1-methylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride
CID 161406974
bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride
CID 87215890
carbanide;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;2-methyl-2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;2H-naphthalen-2-ide;dihydrochloride
CID 87215131
2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;1-phenylpropylidenezirconium(2+);dichloride
CID 87466206
2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride
CID 87787565
3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium(2+);2-methyl-2-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;dichloride
CID 172812875
2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylpropylidenezirconium(2+);dichloride
CID 87466941

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;1-phenylpropylidenezirconium(2+);2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride?
The IUPAC name of 2-methyl-2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;1-phenylpropylidenezirconium(2+);2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride (CID 87215800) is 2-methyl-2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;1-phenylpropylidenezirconium(2+);2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride.
What is the SMILES notation for 2-methyl-2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;1-phenylpropylidenezirconium(2+);2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride?
The canonical SMILES for 2-methyl-2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;1-phenylpropylidenezirconium(2+);2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride is CC1[C-]=CC(C2(C)C3CC4CC(C3)CC2C4)=C1.CCC(=[Zr+2])c1ccccc1.Cc1[c-]c2c(cc1C)-c1cc(C)c(C)cc1C2.[Cl-].[Cl-].
What is the InChIKey of 2-methyl-2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;1-phenylpropylidenezirconium(2+);2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride?
The InChIKey is QJUFATXJXQSVRC-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H23.C17H17.C9H10.2ClH.Zr/c1-11-3-4-14(5-11)17(2)15-7-12-6-13(9-15)10-16(17)8-12;1-10-5-14-9-15-6-11(2)13(4)8-17(15)16(14)7-12(10)3;1-2-6-9-7-4-3-5-8-9;;;/h4-5,11-13,15-16H,6-10H2,1-2H3;5,7-8H,9H2,1-4H3;3-5,7-8H,2H2,1H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 2-methyl-2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;1-phenylpropylidenezirconium(2+);2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride?
2-methyl-2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;1-phenylpropylidenezirconium(2+);2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride has a molecular weight of 729.00 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;1-phenylpropylidenezirconium(2+);2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride is sourced from PubChem (CID 87215800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).