carbanide;3,8-ditert-butyl-1,9-dihydrofluoren-1-ide;zirconium(3+)

C23H31Zr — CID 175244559

IUPACcarbanide;3,8-ditert-butyl-1,9-dihydrofluoren-1-ide;zirconium(3+)
SMILESCC(C)(C)c1c[c-]c2c(c1)-c1cccc(C(C)(C)C)c1C2.[CH3-].[CH3-].[Zr+3]
InChIInChI=1S/C21H25.2CH3.Zr/c1-20(2,3)15-11-10-14-12-18-16(17(14)13-15)8-7-9-19(18)21(4,5)6;;;/h7-9,11,13H,12H2,1-6H3;2*1H3;/q3*-1;+3
InChIKeyVSQVSWVBQGDFTQ-UHFFFAOYSA-N
MW398.73 g/mol
LogP6.55
Rot. Bonds

About carbanide;3,8-ditert-butyl-1,9-dihydrofluoren-1-ide;zirconium(3+)

carbanide;3,8-ditert-butyl-1,9-dihydrofluoren-1-ide;zirconium(3+) (PubChem CID 175244559) has the molecular formula C23H31Zr and a molecular weight of 398.73 g/mol. Its IUPAC name is carbanide;3,8-ditert-butyl-1,9-dihydrofluoren-1-ide;zirconium(3+).

Molecular Properties

Compound Namecarbanide;3,8-ditert-butyl-1,9-dihydrofluoren-1-ide;zirconium(3+)
PubChem CID175244559
Molecular FormulaC23H31Zr
Molecular Weight398.73 g/mol
Exact Mass397.15
IUPAC Namecarbanide;3,8-ditert-butyl-1,9-dihydrofluoren-1-ide;zirconium(3+)
SMILESCC(C)(C)c1c[c-]c2c(c1)-c1cccc(C(C)(C)C)c1C2.[CH3-].[CH3-].[Zr+3]
InChIInChI=1S/C21H25.2CH3.Zr/c1-20(2,3)15-11-10-14-12-18-16(17(14)13-15)8-7-9-19(18)21(4,5)6;;;/h7-9,11,13H,12H2,1-6H3;2*1H3;/q3*-1;+3
InChIKeyVSQVSWVBQGDFTQ-UHFFFAOYSA-N
XLogP6.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.73
LogP ≤ 56.55
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 carbanide;3,8-ditert-butyl-1,9-dihydrofluoren-1-ide;zirconium(3+)?
The IUPAC name of carbanide;3,8-ditert-butyl-1,9-dihydrofluoren-1-ide;zirconium(3+) (CID 175244559) is carbanide;3,8-ditert-butyl-1,9-dihydrofluoren-1-ide;zirconium(3+).
What is the SMILES notation for carbanide;3,8-ditert-butyl-1,9-dihydrofluoren-1-ide;zirconium(3+)?
The canonical SMILES for carbanide;3,8-ditert-butyl-1,9-dihydrofluoren-1-ide;zirconium(3+) is CC(C)(C)c1c[c-]c2c(c1)-c1cccc(C(C)(C)C)c1C2.[CH3-].[CH3-].[Zr+3].
What is the InChIKey of carbanide;3,8-ditert-butyl-1,9-dihydrofluoren-1-ide;zirconium(3+)?
The InChIKey is VSQVSWVBQGDFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25.2CH3.Zr/c1-20(2,3)15-11-10-14-12-18-16(17(14)13-15)8-7-9-19(18)21(4,5)6;;;/h7-9,11,13H,12H2,1-6H3;2*1H3;/q3*-1;+3.
What are the key properties of carbanide;3,8-ditert-butyl-1,9-dihydrofluoren-1-ide;zirconium(3+)?
carbanide;3,8-ditert-butyl-1,9-dihydrofluoren-1-ide;zirconium(3+) has a molecular weight of 398.73 g/mol, XLogP of 6.55, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;3,8-ditert-butyl-1,9-dihydrofluoren-1-ide;zirconium(3+) is sourced from PubChem (CID 175244559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).