[2-[3,5-bis[2-[oxido(dipyridin-2-yl)methyl]phenyl]phenyl]phenyl]-dipyridin-2-ylmethanolate;tris(manganese(2+));triacetate

C63H48Mn3N6O9 — CID 139181791

IUPAC[2-[3,5-bis[2-[oxido(dipyridin-2-yl)methyl]phenyl]phenyl]phenyl]-dipyridin-2-ylmethanolate;tris(manganese(2+));triacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Mn+2].[Mn+2].[Mn+2].[O-]C(c1ccccn1)(c1ccccn1)c1ccccc1-c1cc(-c2ccccc2C([O-])(c2ccccn2)c2ccccn2)cc(-c2ccccc2C([O-])(c2ccccn2)c2ccccn2)c1
InChIInChI=1S/C57H39N6O3.3C2H4O2.3Mn/c64-55(49-25-7-13-31-58-49,50-26-8-14-32-59-50)46-22-4-1-19-43(46)40-37-41(44-20-2-5-23-47(44)56(65,51-27-9-15-33-60-51)52-28-10-16-34-61-52)39-42(38-40)45-21-3-6-24-48(45)57(66,53-29-11-17-35-62-53)54-30-12-18-36-63-54;3*1-2(3)4;;;/h1-39H;3*1H3,(H,3,4);;;/q-3;;;;3*+2/p-3
InChIKeyYPTISKFACIGLEA-UHFFFAOYSA-K
MW1197.92 g/mol
LogP4.28
Rot. Bonds12

About [2-[3,5-bis[2-[oxido(dipyridin-2-yl)methyl]phenyl]phenyl]phenyl]-dipyridin-2-ylmethanolate;tris(manganese(2+));triacetate

[2-[3,5-bis[2-[oxido(dipyridin-2-yl)methyl]phenyl]phenyl]phenyl]-dipyridin-2-ylmethanolate;tris(manganese(2+));triacetate (PubChem CID 139181791) has the molecular formula C63H48Mn3N6O9 and a molecular weight of 1197.92 g/mol. Its IUPAC name is [2-[3,5-bis[2-[oxido(dipyridin-2-yl)methyl]phenyl]phenyl]phenyl]-dipyridin-2-ylmethanolate;tris(manganese(2+));triacetate.

Molecular Properties

Compound Name[2-[3,5-bis[2-[oxido(dipyridin-2-yl)methyl]phenyl]phenyl]phenyl]-dipyridin-2-ylmethanolate;tris(manganese(2+));triacetate
PubChem CID139181791
Molecular FormulaC63H48Mn3N6O9
Molecular Weight1197.92 g/mol
Exact Mass1197.16
IUPAC Name[2-[3,5-bis[2-[oxido(dipyridin-2-yl)methyl]phenyl]phenyl]phenyl]-dipyridin-2-ylmethanolate;tris(manganese(2+));triacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Mn+2].[Mn+2].[Mn+2].[O-]C(c1ccccn1)(c1ccccn1)c1ccccc1-c1cc(-c2ccccc2C([O-])(c2ccccn2)c2ccccn2)cc(-c2ccccc2C([O-])(c2ccccn2)c2ccccn2)c1
InChIInChI=1S/C57H39N6O3.3C2H4O2.3Mn/c64-55(49-25-7-13-31-58-49,50-26-8-14-32-59-50)46-22-4-1-19-43(46)40-37-41(44-20-2-5-23-47(44)56(65,51-27-9-15-33-60-51)52-28-10-16-34-61-52)39-42(38-40)45-21-3-6-24-48(45)57(66,53-29-11-17-35-62-53)54-30-12-18-36-63-54;3*1-2(3)4;;;/h1-39H;3*1H3,(H,3,4);;;/q-3;;;;3*+2/p-3
InChIKeyYPTISKFACIGLEA-UHFFFAOYSA-K
XLogP4.28
TPSA266.91 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001197.92
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of [2-[3,5-bis[2-[oxido(dipyridin-2-yl)methyl]phenyl]phenyl]phenyl]-dipyridin-2-ylmethanolate;tris(manganese(2+));triacetate?
The IUPAC name of [2-[3,5-bis[2-[oxido(dipyridin-2-yl)methyl]phenyl]phenyl]phenyl]-dipyridin-2-ylmethanolate;tris(manganese(2+));triacetate (CID 139181791) is [2-[3,5-bis[2-[oxido(dipyridin-2-yl)methyl]phenyl]phenyl]phenyl]-dipyridin-2-ylmethanolate;tris(manganese(2+));triacetate.
What is the SMILES notation for [2-[3,5-bis[2-[oxido(dipyridin-2-yl)methyl]phenyl]phenyl]phenyl]-dipyridin-2-ylmethanolate;tris(manganese(2+));triacetate?
The canonical SMILES for [2-[3,5-bis[2-[oxido(dipyridin-2-yl)methyl]phenyl]phenyl]phenyl]-dipyridin-2-ylmethanolate;tris(manganese(2+));triacetate is CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Mn+2].[Mn+2].[Mn+2].[O-]C(c1ccccn1)(c1ccccn1)c1ccccc1-c1cc(-c2ccccc2C([O-])(c2ccccn2)c2ccccn2)cc(-c2ccccc2C([O-])(c2ccccn2)c2ccccn2)c1.
What is the InChIKey of [2-[3,5-bis[2-[oxido(dipyridin-2-yl)methyl]phenyl]phenyl]phenyl]-dipyridin-2-ylmethanolate;tris(manganese(2+));triacetate?
The InChIKey is YPTISKFACIGLEA-UHFFFAOYSA-K. The full InChI is InChI=1S/C57H39N6O3.3C2H4O2.3Mn/c64-55(49-25-7-13-31-58-49,50-26-8-14-32-59-50)46-22-4-1-19-43(46)40-37-41(44-20-2-5-23-47(44)56(65,51-27-9-15-33-60-51)52-28-10-16-34-61-52)39-42(38-40)45-21-3-6-24-48(45)57(66,53-29-11-17-35-62-53)54-30-12-18-36-63-54;3*1-2(3)4;;;/h1-39H;3*1H3,(H,3,4);;;/q-3;;;;3*+2/p-3.
What are the key properties of [2-[3,5-bis[2-[oxido(dipyridin-2-yl)methyl]phenyl]phenyl]phenyl]-dipyridin-2-ylmethanolate;tris(manganese(2+));triacetate?
[2-[3,5-bis[2-[oxido(dipyridin-2-yl)methyl]phenyl]phenyl]phenyl]-dipyridin-2-ylmethanolate;tris(manganese(2+));triacetate has a molecular weight of 1197.92 g/mol, XLogP of 4.28, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,5-bis[2-[oxido(dipyridin-2-yl)methyl]phenyl]phenyl]phenyl]-dipyridin-2-ylmethanolate;tris(manganese(2+));triacetate is sourced from PubChem (CID 139181791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).