bis(tert-butylbenzene);2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;methylidenezirconium;dihydrochloride

C60H80Cl2Zr-4 — CID 87463700

IUPACbis(tert-butylbenzene);2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;methylidenezirconium;dihydrochloride
SMILESC=[Zr].CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.CC(C)(C)c1cc[c-]cc1.CC(C)(C)c1cc[c-]cc1.CC1=[C-]C(C)C=C1CC12CC3CC(CC(C3)C1)C2.Cl.Cl
InChIInChI=1S/C21H25.C18H25.2C10H13.CH2.2ClH.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;1-12-3-13(2)17(4-12)11-18-8-14-5-15(9-18)7-16(6-14)10-18;2*1-10(2,3)9-7-5-4-6-8-9;;;;/h7-10,12H,11H2,1-6H3;4,12,14-16H,5-11H2,1-2H3;2*5-8H,1-3H3;1H2;2*1H;/q4*-1;;;;
InChIKeyLNQJUGAIBAXRDO-UHFFFAOYSA-N
MW963.43 g/mol
LogP16.95
Rot. Bonds2

About bis(tert-butylbenzene);2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;methylidenezirconium;dihydrochloride

bis(tert-butylbenzene);2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;methylidenezirconium;dihydrochloride (PubChem CID 87463700) has the molecular formula C60H80Cl2Zr-4 and a molecular weight of 963.43 g/mol. Its IUPAC name is bis(tert-butylbenzene);2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;methylidenezirconium;dihydrochloride.

Molecular Properties

Compound Namebis(tert-butylbenzene);2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;methylidenezirconium;dihydrochloride
PubChem CID87463700
Molecular FormulaC60H80Cl2Zr-4
Molecular Weight963.43 g/mol
Exact Mass960.47
IUPAC Namebis(tert-butylbenzene);2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;methylidenezirconium;dihydrochloride
SMILESC=[Zr].CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.CC(C)(C)c1cc[c-]cc1.CC(C)(C)c1cc[c-]cc1.CC1=[C-]C(C)C=C1CC12CC3CC(CC(C3)C1)C2.Cl.Cl
InChIInChI=1S/C21H25.C18H25.2C10H13.CH2.2ClH.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;1-12-3-13(2)17(4-12)11-18-8-14-5-15(9-18)7-16(6-14)10-18;2*1-10(2,3)9-7-5-4-6-8-9;;;;/h7-10,12H,11H2,1-6H3;4,12,14-16H,5-11H2,1-2H3;2*5-8H,1-3H3;1H2;2*1H;/q4*-1;;;;
InChIKeyLNQJUGAIBAXRDO-UHFFFAOYSA-N
XLogP16.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.43
LogP ≤ 516.95
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 bis(tert-butylbenzene);2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;methylidenezirconium;dihydrochloride?
The IUPAC name of bis(tert-butylbenzene);2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;methylidenezirconium;dihydrochloride (CID 87463700) is bis(tert-butylbenzene);2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;methylidenezirconium;dihydrochloride.
What is the SMILES notation for bis(tert-butylbenzene);2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;methylidenezirconium;dihydrochloride?
The canonical SMILES for bis(tert-butylbenzene);2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;methylidenezirconium;dihydrochloride is C=[Zr].CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.CC(C)(C)c1cc[c-]cc1.CC(C)(C)c1cc[c-]cc1.CC1=[C-]C(C)C=C1CC12CC3CC(CC(C3)C1)C2.Cl.Cl.
What is the InChIKey of bis(tert-butylbenzene);2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;methylidenezirconium;dihydrochloride?
The InChIKey is LNQJUGAIBAXRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25.C18H25.2C10H13.CH2.2ClH.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;1-12-3-13(2)17(4-12)11-18-8-14-5-15(9-18)7-16(6-14)10-18;2*1-10(2,3)9-7-5-4-6-8-9;;;;/h7-10,12H,11H2,1-6H3;4,12,14-16H,5-11H2,1-2H3;2*5-8H,1-3H3;1H2;2*1H;/q4*-1;;;;.
What are the key properties of bis(tert-butylbenzene);2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;methylidenezirconium;dihydrochloride?
bis(tert-butylbenzene);2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;methylidenezirconium;dihydrochloride has a molecular weight of 963.43 g/mol, XLogP of 16.95, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butylbenzene);2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;methylidenezirconium;dihydrochloride is sourced from PubChem (CID 87463700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).