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

C59H70Cl2Zr-4 — CID 87216101

IUPACbenzene;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
SMILESC=[Zr].CC(C)(C)c1cc2c([c-]c1-c1ccccc1)Cc1cc(-c3ccccc3)c(C(C)(C)C)cc1-2.CC1[C-]=CC(C2(C)C3CC4CC(C3)CC2C4)=C1.Cl.Cl.[CH2-]C.[c-]1ccccc1
InChIInChI=1S/C33H33.C17H23.C6H5.C2H5.CH2.2ClH.Zr/c1-32(2,3)30-20-26-24(18-28(30)22-13-9-7-10-14-22)17-25-19-29(23-15-11-8-12-16-23)31(21-27(25)26)33(4,5)6;1-11-3-4-14(5-11)17(2)15-7-12-6-13(9-15)10-16(17)8-12;1-2-4-6-5-3-1;1-2;;;;/h7-16,18,20-21H,17H2,1-6H3;4-5,11-13,15-16H,6-10H2,1-2H3;1-5H;1H2,2H3;1H2;2*1H;/q4*-1;;;;
InChIKeyOOIAUONRKWTQFQ-UHFFFAOYSA-N
MW941.34 g/mol
LogP16.51
Rot. Bonds3

About 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

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 (PubChem CID 87216101) has the molecular formula C59H70Cl2Zr-4 and a molecular weight of 941.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzene;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
PubChem CID87216101
Molecular FormulaC59H70Cl2Zr-4
Molecular Weight941.34 g/mol
Exact Mass938.39
IUPAC Namebenzene;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
SMILESC=[Zr].CC(C)(C)c1cc2c([c-]c1-c1ccccc1)Cc1cc(-c3ccccc3)c(C(C)(C)C)cc1-2.CC1[C-]=CC(C2(C)C3CC4CC(C3)CC2C4)=C1.Cl.Cl.[CH2-]C.[c-]1ccccc1
InChIInChI=1S/C33H33.C17H23.C6H5.C2H5.CH2.2ClH.Zr/c1-32(2,3)30-20-26-24(18-28(30)22-13-9-7-10-14-22)17-25-19-29(23-15-11-8-12-16-23)31(21-27(25)26)33(4,5)6;1-11-3-4-14(5-11)17(2)15-7-12-6-13(9-15)10-16(17)8-12;1-2-4-6-5-3-1;1-2;;;;/h7-16,18,20-21H,17H2,1-6H3;4-5,11-13,15-16H,6-10H2,1-2H3;1-5H;1H2,2H3;1H2;2*1H;/q4*-1;;;;
InChIKeyOOIAUONRKWTQFQ-UHFFFAOYSA-N
XLogP16.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.34
LogP ≤ 516.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=[Zr].CC(C)(C)c1cc2c([c-]c1-c1ccccc1)Cc1cc(-c3ccccc3)c(C(C)(C)C)cc1-2.CC1[C-]=CC(C2(C)C3CC4CC(C3)CC2C4)=C1.Cl.Cl.[CH2-]C.[c-]1ccccc1.
What is the InChIKey of 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?
The InChIKey is OOIAUONRKWTQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33.C17H23.C6H5.C2H5.CH2.2ClH.Zr/c1-32(2,3)30-20-26-24(18-28(30)22-13-9-7-10-14-22)17-25-19-29(23-15-11-8-12-16-23)31(21-27(25)26)33(4,5)6;1-11-3-4-14(5-11)17(2)15-7-12-6-13(9-15)10-16(17)8-12;1-2-4-6-5-3-1;1-2;;;;/h7-16,18,20-21H,17H2,1-6H3;4-5,11-13,15-16H,6-10H2,1-2H3;1-5H;1H2,2H3;1H2;2*1H;/q4*-1;;;;.
What are the key properties of 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?
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 has a molecular weight of 941.34 g/mol, XLogP of 16.51, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87216101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).