2-tert-butyl-6-[N-[(1S,2S)-1-[[1-(3-tert-butyl-2-hydroxyphenyl)-2-methylpropylidene]amino]-2-bicyclo[2.2.1]heptanyl]-C-propan-2-ylcarbonimidoyl]phenol;cobalt(2+);diacetate

C39H56CoN2O6 — CID 173033876

IUPAC2-tert-butyl-6-[N-[(1S,2S)-1-[[1-(3-tert-butyl-2-hydroxyphenyl)-2-methylpropylidene]amino]-2-bicyclo[2.2.1]heptanyl]-C-propan-2-ylcarbonimidoyl]phenol;cobalt(2+);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(C)/C(=N/[C@]12CCC(C[C@@H]1/N=C(/c1cccc(C(C)(C)C)c1O)C(C)C)C2)c1cccc(C(C)(C)C)c1O.[Co+2]
InChIInChI=1S/C35H50N2O2.2C2H4O2.Co/c1-21(2)29(24-13-11-15-26(31(24)38)33(5,6)7)36-28-19-23-17-18-35(28,20-23)37-30(22(3)4)25-14-12-16-27(32(25)39)34(8,9)10;2*1-2(3)4;/h11-16,21-23,28,38-39H,17-20H2,1-10H3;2*1H3,(H,3,4);/q;;;+2/p-2/b36-29+,37-30-;;;/t23?,28-,35-;;;/m0.../s1
InChIKeyUJSKVQYDRVGXOT-AZXDWEPFSA-L
MW707.82 g/mol
LogP6.10
Rot. Bonds6

About 2-tert-butyl-6-[N-[(1S,2S)-1-[[1-(3-tert-butyl-2-hydroxyphenyl)-2-methylpropylidene]amino]-2-bicyclo[2.2.1]heptanyl]-C-propan-2-ylcarbonimidoyl]phenol;cobalt(2+);diacetate

2-tert-butyl-6-[N-[(1S,2S)-1-[[1-(3-tert-butyl-2-hydroxyphenyl)-2-methylpropylidene]amino]-2-bicyclo[2.2.1]heptanyl]-C-propan-2-ylcarbonimidoyl]phenol;cobalt(2+);diacetate (PubChem CID 173033876) has the molecular formula C39H56CoN2O6 and a molecular weight of 707.82 g/mol. Its IUPAC name is 2-tert-butyl-6-[N-[(1S,2S)-1-[[1-(3-tert-butyl-2-hydroxyphenyl)-2-methylpropylidene]amino]-2-bicyclo[2.2.1]heptanyl]-C-propan-2-ylcarbonimidoyl]phenol;cobalt(2+);diacetate.

Molecular Properties

Compound Name2-tert-butyl-6-[N-[(1S,2S)-1-[[1-(3-tert-butyl-2-hydroxyphenyl)-2-methylpropylidene]amino]-2-bicyclo[2.2.1]heptanyl]-C-propan-2-ylcarbonimidoyl]phenol;cobalt(2+);diacetate
PubChem CID173033876
Molecular FormulaC39H56CoN2O6
Molecular Weight707.82 g/mol
Exact Mass707.35
IUPAC Name2-tert-butyl-6-[N-[(1S,2S)-1-[[1-(3-tert-butyl-2-hydroxyphenyl)-2-methylpropylidene]amino]-2-bicyclo[2.2.1]heptanyl]-C-propan-2-ylcarbonimidoyl]phenol;cobalt(2+);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(C)/C(=N/[C@]12CCC(C[C@@H]1/N=C(/c1cccc(C(C)(C)C)c1O)C(C)C)C2)c1cccc(C(C)(C)C)c1O.[Co+2]
InChIInChI=1S/C35H50N2O2.2C2H4O2.Co/c1-21(2)29(24-13-11-15-26(31(24)38)33(5,6)7)36-28-19-23-17-18-35(28,20-23)37-30(22(3)4)25-14-12-16-27(32(25)39)34(8,9)10;2*1-2(3)4;/h11-16,21-23,28,38-39H,17-20H2,1-10H3;2*1H3,(H,3,4);/q;;;+2/p-2/b36-29+,37-30-;;;/t23?,28-,35-;;;/m0.../s1
InChIKeyUJSKVQYDRVGXOT-AZXDWEPFSA-L
XLogP6.10
TPSA145.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.82
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-tert-butyl-6-[N-[(1S,2S)-1-[[1-(3-tert-butyl-2-hydroxyphenyl)-2-methylpropylidene]amino]-2-bicyclo[2.2.1]heptanyl]-C-propan-2-ylcarbonimidoyl]phenol;cobalt(2+);diacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[N-[(1S,2S)-1-[[1-(3-tert-butyl-2-hydroxyphenyl)-2-methylpropylidene]amino]-2-bicyclo[2.2.1]heptanyl]-C-propan-2-ylcarbonimidoyl]phenol;cobalt(2+);diacetate?
The IUPAC name of 2-tert-butyl-6-[N-[(1S,2S)-1-[[1-(3-tert-butyl-2-hydroxyphenyl)-2-methylpropylidene]amino]-2-bicyclo[2.2.1]heptanyl]-C-propan-2-ylcarbonimidoyl]phenol;cobalt(2+);diacetate (CID 173033876) is 2-tert-butyl-6-[N-[(1S,2S)-1-[[1-(3-tert-butyl-2-hydroxyphenyl)-2-methylpropylidene]amino]-2-bicyclo[2.2.1]heptanyl]-C-propan-2-ylcarbonimidoyl]phenol;cobalt(2+);diacetate.
What is the SMILES notation for 2-tert-butyl-6-[N-[(1S,2S)-1-[[1-(3-tert-butyl-2-hydroxyphenyl)-2-methylpropylidene]amino]-2-bicyclo[2.2.1]heptanyl]-C-propan-2-ylcarbonimidoyl]phenol;cobalt(2+);diacetate?
The canonical SMILES for 2-tert-butyl-6-[N-[(1S,2S)-1-[[1-(3-tert-butyl-2-hydroxyphenyl)-2-methylpropylidene]amino]-2-bicyclo[2.2.1]heptanyl]-C-propan-2-ylcarbonimidoyl]phenol;cobalt(2+);diacetate is CC(=O)[O-].CC(=O)[O-].CC(C)/C(=N/[C@]12CCC(C[C@@H]1/N=C(/c1cccc(C(C)(C)C)c1O)C(C)C)C2)c1cccc(C(C)(C)C)c1O.[Co+2].
What is the InChIKey of 2-tert-butyl-6-[N-[(1S,2S)-1-[[1-(3-tert-butyl-2-hydroxyphenyl)-2-methylpropylidene]amino]-2-bicyclo[2.2.1]heptanyl]-C-propan-2-ylcarbonimidoyl]phenol;cobalt(2+);diacetate?
The InChIKey is UJSKVQYDRVGXOT-AZXDWEPFSA-L. The full InChI is InChI=1S/C35H50N2O2.2C2H4O2.Co/c1-21(2)29(24-13-11-15-26(31(24)38)33(5,6)7)36-28-19-23-17-18-35(28,20-23)37-30(22(3)4)25-14-12-16-27(32(25)39)34(8,9)10;2*1-2(3)4;/h11-16,21-23,28,38-39H,17-20H2,1-10H3;2*1H3,(H,3,4);/q;;;+2/p-2/b36-29+,37-30-;;;/t23?,28-,35-;;;/m0.../s1.
What are the key properties of 2-tert-butyl-6-[N-[(1S,2S)-1-[[1-(3-tert-butyl-2-hydroxyphenyl)-2-methylpropylidene]amino]-2-bicyclo[2.2.1]heptanyl]-C-propan-2-ylcarbonimidoyl]phenol;cobalt(2+);diacetate?
2-tert-butyl-6-[N-[(1S,2S)-1-[[1-(3-tert-butyl-2-hydroxyphenyl)-2-methylpropylidene]amino]-2-bicyclo[2.2.1]heptanyl]-C-propan-2-ylcarbonimidoyl]phenol;cobalt(2+);diacetate has a molecular weight of 707.82 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[N-[(1S,2S)-1-[[1-(3-tert-butyl-2-hydroxyphenyl)-2-methylpropylidene]amino]-2-bicyclo[2.2.1]heptanyl]-C-propan-2-ylcarbonimidoyl]phenol;cobalt(2+);diacetate is sourced from PubChem (CID 173033876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).