dilithium bis(2,7-ditert-butyl-1,9-dihydrofluoren-1-ide)

C42H50Li2 — CID 159501718

IUPACdilithium bis(2,7-ditert-butyl-1,9-dihydrofluoren-1-ide)
SMILESCC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.[Li+].[Li+]
InChIInChI=1S/2C21H25.2Li/c2*1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;;/h2*7-10,12H,11H2,1-6H3;;/q2*-1;2*+1
InChIKeyIQSNGCIMMNGTRH-UHFFFAOYSA-N
MW568.74 g/mol
LogP5.31
Rot. Bonds

About dilithium bis(2,7-ditert-butyl-1,9-dihydrofluoren-1-ide)

dilithium bis(2,7-ditert-butyl-1,9-dihydrofluoren-1-ide) (PubChem CID 159501718) has the molecular formula C42H50Li2 and a molecular weight of 568.74 g/mol. Its IUPAC name is dilithium bis(2,7-ditert-butyl-1,9-dihydrofluoren-1-ide).

Molecular Properties

Compound Namedilithium bis(2,7-ditert-butyl-1,9-dihydrofluoren-1-ide)
PubChem CID159501718
Molecular FormulaC42H50Li2
Molecular Weight568.74 g/mol
Exact Mass568.42
IUPAC Namedilithium bis(2,7-ditert-butyl-1,9-dihydrofluoren-1-ide)
SMILESCC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.[Li+].[Li+]
InChIInChI=1S/2C21H25.2Li/c2*1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;;/h2*7-10,12H,11H2,1-6H3;;/q2*-1;2*+1
InChIKeyIQSNGCIMMNGTRH-UHFFFAOYSA-N
XLogP5.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.74
LogP ≤ 55.31
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

bis(2,7-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(4-(trifluoromethyl)phenol);zirconium(2+)
CID 22676340
2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;ethene;5-methylcyclopenta-1,3-diene;zirconium(4+);dichloride
CID 160540269
cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
CID 160838199
bis(cyclopenta-1,3-diene);bis(2,7-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(dimethylsilylidenetitanium(2+));dichloride
CID 22599253
carbanide;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-ethylcyclopenta-1,3-diene;silylidenezirconium;dihydrochloride
CID 173245989
cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;nonan-5-ylidenezirconium(2+);dichloride
CID 159290253
cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;(2,4-dimethyl-2,4-diphenylpentan-3-ylidene)zirconium(2+);dichloride
CID 162198144
bis(tert-butylbenzene);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87161351
3-tert-butyl-1-methylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dichloride
CID 131728643
bis(4-methylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1,3-dimethylcyclopenta-1,3-diene;dichloride
CID 162197369
bis(4-tert-butylphenyl)methylidenezirconium(2+);2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
CID 87363714
cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;hex-5-en-2-ylidenehafnium(2+);dichloride
CID 172743184

Frequently Asked Questions

What is the IUPAC name of dilithium bis(2,7-ditert-butyl-1,9-dihydrofluoren-1-ide)?
The IUPAC name of dilithium bis(2,7-ditert-butyl-1,9-dihydrofluoren-1-ide) (CID 159501718) is dilithium bis(2,7-ditert-butyl-1,9-dihydrofluoren-1-ide).
What is the SMILES notation for dilithium bis(2,7-ditert-butyl-1,9-dihydrofluoren-1-ide)?
The canonical SMILES for dilithium bis(2,7-ditert-butyl-1,9-dihydrofluoren-1-ide) is CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.[Li+].[Li+].
What is the InChIKey of dilithium bis(2,7-ditert-butyl-1,9-dihydrofluoren-1-ide)?
The InChIKey is IQSNGCIMMNGTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H25.2Li/c2*1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;;/h2*7-10,12H,11H2,1-6H3;;/q2*-1;2*+1.
What are the key properties of dilithium bis(2,7-ditert-butyl-1,9-dihydrofluoren-1-ide)?
dilithium bis(2,7-ditert-butyl-1,9-dihydrofluoren-1-ide) has a molecular weight of 568.74 g/mol, XLogP of 5.31, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium bis(2,7-ditert-butyl-1,9-dihydrofluoren-1-ide) is sourced from PubChem (CID 159501718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).