bis(2-(3,5-ditert-butylphenyl)-1H-cyclopenta[b]naphthalen-1-ide);hafnium

C54H58Hf-2 — CID 173268253

IUPACbis(2-(3,5-ditert-butylphenyl)-1H-cyclopenta[b]naphthalen-1-ide);hafnium
SMILESCC(C)(C)c1cc(-c2cc3cc4ccccc4cc3[cH-]2)cc(C(C)(C)C)c1.CC(C)(C)c1cc(-c2cc3cc4ccccc4cc3[cH-]2)cc(C(C)(C)C)c1.[Hf]
InChIInChI=1S/2C27H29.Hf/c2*1-26(2,3)24-15-23(16-25(17-24)27(4,5)6)22-13-20-11-18-9-7-8-10-19(18)12-21(20)14-22;/h2*7-17H,1-6H3;/q2*-1;
InChIKeyDNGAHHBKUGZZOU-UHFFFAOYSA-N
MW885.55 g/mol
LogP15.95
Rot. Bonds2

About bis(2-(3,5-ditert-butylphenyl)-1H-cyclopenta[b]naphthalen-1-ide);hafnium

bis(2-(3,5-ditert-butylphenyl)-1H-cyclopenta[b]naphthalen-1-ide);hafnium (PubChem CID 173268253) has the molecular formula C54H58Hf-2 and a molecular weight of 885.55 g/mol. Its IUPAC name is bis(2-(3,5-ditert-butylphenyl)-1H-cyclopenta[b]naphthalen-1-ide);hafnium.

Molecular Properties

Compound Namebis(2-(3,5-ditert-butylphenyl)-1H-cyclopenta[b]naphthalen-1-ide);hafnium
PubChem CID173268253
Molecular FormulaC54H58Hf-2
Molecular Weight885.55 g/mol
Exact Mass886.40
IUPAC Namebis(2-(3,5-ditert-butylphenyl)-1H-cyclopenta[b]naphthalen-1-ide);hafnium
SMILESCC(C)(C)c1cc(-c2cc3cc4ccccc4cc3[cH-]2)cc(C(C)(C)C)c1.CC(C)(C)c1cc(-c2cc3cc4ccccc4cc3[cH-]2)cc(C(C)(C)C)c1.[Hf]
InChIInChI=1S/2C27H29.Hf/c2*1-26(2,3)24-15-23(16-25(17-24)27(4,5)6)22-13-20-11-18-9-7-8-10-19(18)12-21(20)14-22;/h2*7-17H,1-6H3;/q2*-1;
InChIKeyDNGAHHBKUGZZOU-UHFFFAOYSA-N
XLogP15.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.55
LogP ≤ 515.95
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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Related Compounds

tetrakis(2-(3,5-ditert-butylphenyl)-1H-inden-1-ide);bis(zirconium(2+));dichloride
CID 22283856
bis(2-(4-tert-butylphenyl)-1H-inden-1-ide);diethylsilylidenezirconium(2+);dichloride
CID 175882219
bis(2-(3,5-dimethylphenyl)-1H-inden-1-ide);zirconium(4+);dichloride
CID 87971540
1-benzyl-2-(3,5-ditert-butylphenyl)-1,3-dihydroinden-3-ide;2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;zirconium(4+);dichloride
CID 18406165
2-[4-(trifluoromethyl)phenyl]-1H-inden-1-ide;zirconium(3+);dichloride
CID 23216291
2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;2-[3,5-bis(trifluoromethyl)phenyl]-1-methylinden-1-ide;dichlorozirconium(2+)
CID 12010630
magnesium;carbanide;2-phenyl-1H-inden-1-ide
CID 141374926
dimethylsilylidenezirconium(2+);bis(2-ethyl-1H-cyclopenta[b]naphthalen-1-ide);dichloride
CID 87434355
ethylidenezirconium(2+);bis(2-phenyl-1H-inden-1-ide)
CID 173282953
2,6-bis(3,5-ditert-butylphenyl)pyridine
CID 102450802
dimethylsilylidenetitanium(2+);bis(2-phenyl-1H-inden-1-ide);dichloride
CID 87100881
2,3-ditert-butylnaphthalene
CID 14173307

Frequently Asked Questions

What is the IUPAC name of bis(2-(3,5-ditert-butylphenyl)-1H-cyclopenta[b]naphthalen-1-ide);hafnium?
The IUPAC name of bis(2-(3,5-ditert-butylphenyl)-1H-cyclopenta[b]naphthalen-1-ide);hafnium (CID 173268253) is bis(2-(3,5-ditert-butylphenyl)-1H-cyclopenta[b]naphthalen-1-ide);hafnium.
What is the SMILES notation for bis(2-(3,5-ditert-butylphenyl)-1H-cyclopenta[b]naphthalen-1-ide);hafnium?
The canonical SMILES for bis(2-(3,5-ditert-butylphenyl)-1H-cyclopenta[b]naphthalen-1-ide);hafnium is CC(C)(C)c1cc(-c2cc3cc4ccccc4cc3[cH-]2)cc(C(C)(C)C)c1.CC(C)(C)c1cc(-c2cc3cc4ccccc4cc3[cH-]2)cc(C(C)(C)C)c1.[Hf].
What is the InChIKey of bis(2-(3,5-ditert-butylphenyl)-1H-cyclopenta[b]naphthalen-1-ide);hafnium?
The InChIKey is DNGAHHBKUGZZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H29.Hf/c2*1-26(2,3)24-15-23(16-25(17-24)27(4,5)6)22-13-20-11-18-9-7-8-10-19(18)12-21(20)14-22;/h2*7-17H,1-6H3;/q2*-1;.
What are the key properties of bis(2-(3,5-ditert-butylphenyl)-1H-cyclopenta[b]naphthalen-1-ide);hafnium?
bis(2-(3,5-ditert-butylphenyl)-1H-cyclopenta[b]naphthalen-1-ide);hafnium has a molecular weight of 885.55 g/mol, XLogP of 15.95, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(3,5-ditert-butylphenyl)-1H-cyclopenta[b]naphthalen-1-ide);hafnium is sourced from PubChem (CID 173268253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).