bis(tert-butylbenzene);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride

C47H60Cl2Zr-4 — CID 87161351

IUPACbis(tert-butylbenzene);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;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.Cl.Cl.[C-]1=CC=CC1
InChIInChI=1S/C21H25.2C10H13.C5H5.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;2*1-10(2,3)9-7-5-4-6-8-9;1-2-4-5-3-1;;;;/h7-10,12H,11H2,1-6H3;2*5-8H,1-3H3;1-3H,4H2;1H2;2*1H;/q4*-1;;;;
InChIKeyLGMGGZVYPRYWOQ-UHFFFAOYSA-N
MW787.13 g/mol
LogP13.34
Rot. Bonds

About bis(tert-butylbenzene);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride

bis(tert-butylbenzene);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride (PubChem CID 87161351) has the molecular formula C47H60Cl2Zr-4 and a molecular weight of 787.13 g/mol. Its IUPAC name is bis(tert-butylbenzene);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride.

Molecular Properties

Compound Namebis(tert-butylbenzene);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
PubChem CID87161351
Molecular FormulaC47H60Cl2Zr-4
Molecular Weight787.13 g/mol
Exact Mass784.31
IUPAC Namebis(tert-butylbenzene);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;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.Cl.Cl.[C-]1=CC=CC1
InChIInChI=1S/C21H25.2C10H13.C5H5.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;2*1-10(2,3)9-7-5-4-6-8-9;1-2-4-5-3-1;;;;/h7-10,12H,11H2,1-6H3;2*5-8H,1-3H3;1-3H,4H2;1H2;2*1H;/q4*-1;;;;
InChIKeyLGMGGZVYPRYWOQ-UHFFFAOYSA-N
XLogP13.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.13
LogP ≤ 513.34
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

cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;silylidenezirconium;dihydrochloride
CID 173157170
bis(cyclopenta-1,3-diene);bis(2,7-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(dimethylsilylidenetitanium(2+));dichloride
CID 22599253
CID 87774976
CID 87774976
chlorobenzene;cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;1H-naphthalen-1-ide;dihydrochloride
CID 87102057
[(4-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
CID 87101614
benzene;2-tert-butyl-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;silylidenezirconium;dihydrochloride
CID 173237892
[(4-chlorophenyl)-phenylmethylidene]zirconium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
CID 87101599
CID 173020337
CID 173020337
bis(tert-butylbenzene);cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87776098
dilithium bis(2,7-ditert-butyl-1,9-dihydrofluoren-1-ide)
CID 159501718
3-tert-butyl-1-methylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dichloride
CID 131728643
tert-butylbenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium
CID 173152154

Frequently Asked Questions

What is the IUPAC name of bis(tert-butylbenzene);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?
The IUPAC name of bis(tert-butylbenzene);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride (CID 87161351) is bis(tert-butylbenzene);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride.
What is the SMILES notation for bis(tert-butylbenzene);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?
The canonical SMILES for bis(tert-butylbenzene);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;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.Cl.Cl.[C-]1=CC=CC1.
What is the InChIKey of bis(tert-butylbenzene);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?
The InChIKey is LGMGGZVYPRYWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25.2C10H13.C5H5.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;2*1-10(2,3)9-7-5-4-6-8-9;1-2-4-5-3-1;;;;/h7-10,12H,11H2,1-6H3;2*5-8H,1-3H3;1-3H,4H2;1H2;2*1H;/q4*-1;;;;.
What are the key properties of bis(tert-butylbenzene);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?
bis(tert-butylbenzene);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride has a molecular weight of 787.13 g/mol, XLogP of 13.34, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butylbenzene);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride is sourced from PubChem (CID 87161351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).