4-tert-butyl-2-[6-[5-(5-tert-butyl-2-hydroxyphenyl)-2-pyridinyl]-3-pyridinyl]phenol;manganese(3+);triacetate

C36H41MnN2O8 — CID 173248394

IUPAC4-tert-butyl-2-[6-[5-(5-tert-butyl-2-hydroxyphenyl)-2-pyridinyl]-3-pyridinyl]phenol;manganese(3+);triacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(C)(C)c1ccc(O)c(-c2ccc(-c3ccc(-c4cc(C(C)(C)C)ccc4O)cn3)nc2)c1.[Mn+3]
InChIInChI=1S/C30H32N2O2.3C2H4O2.Mn/c1-29(2,3)21-9-13-27(33)23(15-21)19-7-11-25(31-17-19)26-12-8-20(18-32-26)24-16-22(30(4,5)6)10-14-28(24)34;3*1-2(3)4;/h7-18,33-34H,1-6H3;3*1H3,(H,3,4);/q;;;;+3/p-3
InChIKeyRZDHASBJFOGACQ-UHFFFAOYSA-K
MW684.67 g/mol
LogP3.75
Rot. Bonds3

About 4-tert-butyl-2-[6-[5-(5-tert-butyl-2-hydroxyphenyl)-2-pyridinyl]-3-pyridinyl]phenol;manganese(3+);triacetate

4-tert-butyl-2-[6-[5-(5-tert-butyl-2-hydroxyphenyl)-2-pyridinyl]-3-pyridinyl]phenol;manganese(3+);triacetate (PubChem CID 173248394) has the molecular formula C36H41MnN2O8 and a molecular weight of 684.67 g/mol. Its IUPAC name is 4-tert-butyl-2-[6-[5-(5-tert-butyl-2-hydroxyphenyl)-2-pyridinyl]-3-pyridinyl]phenol;manganese(3+);triacetate.

Molecular Properties

Compound Name4-tert-butyl-2-[6-[5-(5-tert-butyl-2-hydroxyphenyl)-2-pyridinyl]-3-pyridinyl]phenol;manganese(3+);triacetate
PubChem CID173248394
Molecular FormulaC36H41MnN2O8
Molecular Weight684.67 g/mol
Exact Mass684.22
IUPAC Name4-tert-butyl-2-[6-[5-(5-tert-butyl-2-hydroxyphenyl)-2-pyridinyl]-3-pyridinyl]phenol;manganese(3+);triacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(C)(C)c1ccc(O)c(-c2ccc(-c3ccc(-c4cc(C(C)(C)C)ccc4O)cn3)nc2)c1.[Mn+3]
InChIInChI=1S/C30H32N2O2.3C2H4O2.Mn/c1-29(2,3)21-9-13-27(33)23(15-21)19-7-11-25(31-17-19)26-12-8-20(18-32-26)24-16-22(30(4,5)6)10-14-28(24)34;3*1-2(3)4;/h7-18,33-34H,1-6H3;3*1H3,(H,3,4);/q;;;;+3/p-3
InChIKeyRZDHASBJFOGACQ-UHFFFAOYSA-K
XLogP3.75
TPSA186.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.67
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[6-[5-(5-tert-butyl-2-hydroxyphenyl)-2-pyridinyl]-3-pyridinyl]phenol;manganese(3+);triacetate?
The IUPAC name of 4-tert-butyl-2-[6-[5-(5-tert-butyl-2-hydroxyphenyl)-2-pyridinyl]-3-pyridinyl]phenol;manganese(3+);triacetate (CID 173248394) is 4-tert-butyl-2-[6-[5-(5-tert-butyl-2-hydroxyphenyl)-2-pyridinyl]-3-pyridinyl]phenol;manganese(3+);triacetate.
What is the SMILES notation for 4-tert-butyl-2-[6-[5-(5-tert-butyl-2-hydroxyphenyl)-2-pyridinyl]-3-pyridinyl]phenol;manganese(3+);triacetate?
The canonical SMILES for 4-tert-butyl-2-[6-[5-(5-tert-butyl-2-hydroxyphenyl)-2-pyridinyl]-3-pyridinyl]phenol;manganese(3+);triacetate is CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(C)(C)c1ccc(O)c(-c2ccc(-c3ccc(-c4cc(C(C)(C)C)ccc4O)cn3)nc2)c1.[Mn+3].
What is the InChIKey of 4-tert-butyl-2-[6-[5-(5-tert-butyl-2-hydroxyphenyl)-2-pyridinyl]-3-pyridinyl]phenol;manganese(3+);triacetate?
The InChIKey is RZDHASBJFOGACQ-UHFFFAOYSA-K. The full InChI is InChI=1S/C30H32N2O2.3C2H4O2.Mn/c1-29(2,3)21-9-13-27(33)23(15-21)19-7-11-25(31-17-19)26-12-8-20(18-32-26)24-16-22(30(4,5)6)10-14-28(24)34;3*1-2(3)4;/h7-18,33-34H,1-6H3;3*1H3,(H,3,4);/q;;;;+3/p-3.
What are the key properties of 4-tert-butyl-2-[6-[5-(5-tert-butyl-2-hydroxyphenyl)-2-pyridinyl]-3-pyridinyl]phenol;manganese(3+);triacetate?
4-tert-butyl-2-[6-[5-(5-tert-butyl-2-hydroxyphenyl)-2-pyridinyl]-3-pyridinyl]phenol;manganese(3+);triacetate has a molecular weight of 684.67 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[6-[5-(5-tert-butyl-2-hydroxyphenyl)-2-pyridinyl]-3-pyridinyl]phenol;manganese(3+);triacetate is sourced from PubChem (CID 173248394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).