cobalt;2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol

C44H56CoN2O2 — CID 135423409

IUPACcobalt;2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol
SMILESCC(C)(C)c1cc(/C=N/[C@@H](c2ccccc2)[C@@H](/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c2ccccc2)c(O)c(C(C)(C)C)c1.[Co]
InChIInChI=1S/C44H56N2O2.Co/c1-41(2,3)33-23-31(39(47)35(25-33)43(7,8)9)27-45-37(29-19-15-13-16-20-29)38(30-21-17-14-18-22-30)46-28-32-24-34(42(4,5)6)26-36(40(32)48)44(10,11)12;/h13-28,37-38,47-48H,1-12H3;/b45-27+,46-28+;/t37-,38-;/m0./s1
InChIKeyDSAITVQLLQCURM-AYMLJYSPSA-N
MW703.88 g/mol
LogP11.31
Rot. Bonds7

About cobalt;2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol

cobalt;2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol (PubChem CID 135423409) has the molecular formula C44H56CoN2O2 and a molecular weight of 703.88 g/mol. Its IUPAC name is cobalt;2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol.

Molecular Properties

Compound Namecobalt;2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol
PubChem CID135423409
Molecular FormulaC44H56CoN2O2
Molecular Weight703.88 g/mol
Exact Mass703.37
IUPAC Namecobalt;2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol
SMILESCC(C)(C)c1cc(/C=N/[C@@H](c2ccccc2)[C@@H](/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c2ccccc2)c(O)c(C(C)(C)C)c1.[Co]
InChIInChI=1S/C44H56N2O2.Co/c1-41(2,3)33-23-31(39(47)35(25-33)43(7,8)9)27-45-37(29-19-15-13-16-20-29)38(30-21-17-14-18-22-30)46-28-32-24-34(42(4,5)6)26-36(40(32)48)44(10,11)12;/h13-28,37-38,47-48H,1-12H3;/b45-27+,46-28+;/t37-,38-;/m0./s1
InChIKeyDSAITVQLLQCURM-AYMLJYSPSA-N
XLogP11.31
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.88
LogP ≤ 511.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cobalt;2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol?
The IUPAC name of cobalt;2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol (CID 135423409) is cobalt;2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol.
What is the SMILES notation for cobalt;2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol?
The canonical SMILES for cobalt;2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol is CC(C)(C)c1cc(/C=N/[C@@H](c2ccccc2)[C@@H](/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c2ccccc2)c(O)c(C(C)(C)C)c1.[Co].
What is the InChIKey of cobalt;2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol?
The InChIKey is DSAITVQLLQCURM-AYMLJYSPSA-N. The full InChI is InChI=1S/C44H56N2O2.Co/c1-41(2,3)33-23-31(39(47)35(25-33)43(7,8)9)27-45-37(29-19-15-13-16-20-29)38(30-21-17-14-18-22-30)46-28-32-24-34(42(4,5)6)26-36(40(32)48)44(10,11)12;/h13-28,37-38,47-48H,1-12H3;/b45-27+,46-28+;/t37-,38-;/m0./s1.
What are the key properties of cobalt;2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol?
cobalt;2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol has a molecular weight of 703.88 g/mol, XLogP of 11.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt;2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol is sourced from PubChem (CID 135423409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).