1,6-ditert-butyl-9H-fluoren-9-ide;hafnium

C21H25Hf- — CID 173107283

IUPAC1,6-ditert-butyl-9H-fluoren-9-ide;hafnium
SMILESCC(C)(C)c1ccc2[cH-]c3c(C(C)(C)C)cccc3c2c1.[Hf]
InChIInChI=1S/C21H25.Hf/c1-20(2,3)15-11-10-14-12-18-16(17(14)13-15)8-7-9-19(18)21(4,5)6;/h7-13H,1-6H3;/q-1;
InChIKeyCGHXKFPMMYTZBR-UHFFFAOYSA-N
MW455.92 g/mol
LogP6.30
Rot. Bonds

About 1,6-ditert-butyl-9H-fluoren-9-ide;hafnium

1,6-ditert-butyl-9H-fluoren-9-ide;hafnium (PubChem CID 173107283) has the molecular formula C21H25Hf- and a molecular weight of 455.92 g/mol. Its IUPAC name is 1,6-ditert-butyl-9H-fluoren-9-ide;hafnium.

Molecular Properties

Compound Name1,6-ditert-butyl-9H-fluoren-9-ide;hafnium
PubChem CID173107283
Molecular FormulaC21H25Hf-
Molecular Weight455.92 g/mol
Exact Mass457.14
IUPAC Name1,6-ditert-butyl-9H-fluoren-9-ide;hafnium
SMILESCC(C)(C)c1ccc2[cH-]c3c(C(C)(C)C)cccc3c2c1.[Hf]
InChIInChI=1S/C21H25.Hf/c1-20(2,3)15-11-10-14-12-18-16(17(14)13-15)8-7-9-19(18)21(4,5)6;/h7-13H,1-6H3;/q-1;
InChIKeyCGHXKFPMMYTZBR-UHFFFAOYSA-N
XLogP6.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.92
LogP ≤ 56.30
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

benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;1,6-ditert-butyl-9H-fluoren-9-ide
CID 173229252
1,7-ditert-butylnaphthalene
CID 59350345
3,6-bis(2-phenylpropan-2-yl)-9H-fluoren-9-ide;zirconium
CID 173148368
2,4-ditert-butyl-1-methylbenzene;1,7-ditert-butylnaphthalene
CID 158611419
bis(4-tert-butyl-2-methyl-1H-inden-1-ide);methylidenezirconium(2+);dichloride
CID 161198324
3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium
CID 173090721
cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;zirconium(4+);dibromide
CID 87960406
4,9-ditert-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide
CID 139755076
1,2-ditert-butyl-3-[2-(3-tert-butylphenyl)propan-2-yl]benzene
CID 101326702
CID 22507817
CID 22507817
cyclopenta-1,4-dien-1-ylbenzene;3,6-ditert-butyl-9H-fluoren-9-ide;zirconium(4+);dichloride
CID 87443751
1,2-ditert-butylbenzene;1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,7-ditert-butylnaphthalene
CID 157478652

Frequently Asked Questions

What is the IUPAC name of 1,6-ditert-butyl-9H-fluoren-9-ide;hafnium?
The IUPAC name of 1,6-ditert-butyl-9H-fluoren-9-ide;hafnium (CID 173107283) is 1,6-ditert-butyl-9H-fluoren-9-ide;hafnium.
What is the SMILES notation for 1,6-ditert-butyl-9H-fluoren-9-ide;hafnium?
The canonical SMILES for 1,6-ditert-butyl-9H-fluoren-9-ide;hafnium is CC(C)(C)c1ccc2[cH-]c3c(C(C)(C)C)cccc3c2c1.[Hf].
What is the InChIKey of 1,6-ditert-butyl-9H-fluoren-9-ide;hafnium?
The InChIKey is CGHXKFPMMYTZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25.Hf/c1-20(2,3)15-11-10-14-12-18-16(17(14)13-15)8-7-9-19(18)21(4,5)6;/h7-13H,1-6H3;/q-1;.
What are the key properties of 1,6-ditert-butyl-9H-fluoren-9-ide;hafnium?
1,6-ditert-butyl-9H-fluoren-9-ide;hafnium has a molecular weight of 455.92 g/mol, XLogP of 6.30, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-ditert-butyl-9H-fluoren-9-ide;hafnium is sourced from PubChem (CID 173107283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).