[2-[3,5-bis[2-[oxido(dipyridin-2-yl)methyl]phenyl]phenyl]phenyl]-dipyridin-2-ylmethanolate;1,2-dimethoxyethane;ethoxyethane;tris(manganese(3+));bis(oxygen(2-));tris(trifluoromethanesulfonate);yttrium(3+);diacetate

C72H65F9Mn3N6O21S3Y — CID 139051038

IUPAC[2-[3,5-bis[2-[oxido(dipyridin-2-yl)methyl]phenyl]phenyl]phenyl]-dipyridin-2-ylmethanolate;1,2-dimethoxyethane;ethoxyethane;tris(manganese(3+));bis(oxygen(2-));tris(trifluoromethanesulfonate);yttrium(3+);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CCOCC.COCCOC.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Mn+3].[Mn+3].[Mn+3].[O-2].[O-2].[O-]C(c1ccccn1)(c1ccccn1)c1ccccc1-c1cc(-c2ccccc2C([O-])(c2ccccn2)c2ccccn2)cc(-c2ccccc2C([O-])(c2ccccn2)c2ccccn2)c1.[Y+3]
InChIInChI=1S/C57H39N6O3.C4H10O2.C4H10O.2C2H4O2.3CHF3O3S.3Mn.2O.Y/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;1-5-3-4-6-2;1-3-5-4-2;2*1-2(3)4;3*2-1(3,4)8(5,6)7;;;;;;/h1-39H;3-4H2,1-2H3;3-4H2,1-2H3;2*1H3,(H,3,4);3*(H,5,6,7);;;;;;/q-3;;;;;;;;3*+3;2*-2;+3/p-5
InChIKeyOTGYPZPBQRIMLP-UHFFFAOYSA-I
MW1871.24 g/mol
LogP6.76
Rot. Bonds17

About [2-[3,5-bis[2-[oxido(dipyridin-2-yl)methyl]phenyl]phenyl]phenyl]-dipyridin-2-ylmethanolate;1,2-dimethoxyethane;ethoxyethane;tris(manganese(3+));bis(oxygen(2-));tris(trifluoromethanesulfonate);yttrium(3+);diacetate

[2-[3,5-bis[2-[oxido(dipyridin-2-yl)methyl]phenyl]phenyl]phenyl]-dipyridin-2-ylmethanolate;1,2-dimethoxyethane;ethoxyethane;tris(manganese(3+));bis(oxygen(2-));tris(trifluoromethanesulfonate);yttrium(3+);diacetate (PubChem CID 139051038) has the molecular formula C72H65F9Mn3N6O21S3Y and a molecular weight of 1871.24 g/mol. Its IUPAC name is [2-[3,5-bis[2-[oxido(dipyridin-2-yl)methyl]phenyl]phenyl]phenyl]-dipyridin-2-ylmethanolate;1,2-dimethoxyethane;ethoxyethane;tris(manganese(3+));bis(oxygen(2-));tris(trifluoromethanesulfonate);yttrium(3+);diacetate.

Molecular Properties

Compound Name[2-[3,5-bis[2-[oxido(dipyridin-2-yl)methyl]phenyl]phenyl]phenyl]-dipyridin-2-ylmethanolate;1,2-dimethoxyethane;ethoxyethane;tris(manganese(3+));bis(oxygen(2-));tris(trifluoromethanesulfonate);yttrium(3+);diacetate
PubChem CID139051038
Molecular FormulaC72H65F9Mn3N6O21S3Y
Molecular Weight1871.24 g/mol
Exact Mass1870.04
IUPAC Name[2-[3,5-bis[2-[oxido(dipyridin-2-yl)methyl]phenyl]phenyl]phenyl]-dipyridin-2-ylmethanolate;1,2-dimethoxyethane;ethoxyethane;tris(manganese(3+));bis(oxygen(2-));tris(trifluoromethanesulfonate);yttrium(3+);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CCOCC.COCCOC.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Mn+3].[Mn+3].[Mn+3].[O-2].[O-2].[O-]C(c1ccccn1)(c1ccccn1)c1ccccc1-c1cc(-c2ccccc2C([O-])(c2ccccn2)c2ccccn2)cc(-c2ccccc2C([O-])(c2ccccn2)c2ccccn2)c1.[Y+3]
InChIInChI=1S/C57H39N6O3.C4H10O2.C4H10O.2C2H4O2.3CHF3O3S.3Mn.2O.Y/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;1-5-3-4-6-2;1-3-5-4-2;2*1-2(3)4;3*2-1(3,4)8(5,6)7;;;;;;/h1-39H;3-4H2,1-2H3;3-4H2,1-2H3;2*1H3,(H,3,4);3*(H,5,6,7);;;;;;/q-3;;;;;;;;3*+3;2*-2;+3/p-5
InChIKeyOTGYPZPBQRIMLP-UHFFFAOYSA-I
XLogP6.76
TPSA483.07 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds17
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001871.24
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [2-[3,5-bis[2-[oxido(dipyridin-2-yl)methyl]phenyl]phenyl]phenyl]-dipyridin-2-ylmethanolate;1,2-dimethoxyethane;ethoxyethane;tris(manganese(3+));bis(oxygen(2-));tris(trifluoromethanesulfonate);yttrium(3+);diacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;1,2-dimethoxyethane;ethoxyethane;tris(manganese(3+));bis(oxygen(2-));tris(trifluoromethanesulfonate);yttrium(3+);diacetate?
The IUPAC name of [2-[3,5-bis[2-[oxido(dipyridin-2-yl)methyl]phenyl]phenyl]phenyl]-dipyridin-2-ylmethanolate;1,2-dimethoxyethane;ethoxyethane;tris(manganese(3+));bis(oxygen(2-));tris(trifluoromethanesulfonate);yttrium(3+);diacetate (CID 139051038) is [2-[3,5-bis[2-[oxido(dipyridin-2-yl)methyl]phenyl]phenyl]phenyl]-dipyridin-2-ylmethanolate;1,2-dimethoxyethane;ethoxyethane;tris(manganese(3+));bis(oxygen(2-));tris(trifluoromethanesulfonate);yttrium(3+);diacetate.
What is the SMILES notation for [2-[3,5-bis[2-[oxido(dipyridin-2-yl)methyl]phenyl]phenyl]phenyl]-dipyridin-2-ylmethanolate;1,2-dimethoxyethane;ethoxyethane;tris(manganese(3+));bis(oxygen(2-));tris(trifluoromethanesulfonate);yttrium(3+);diacetate?
The canonical SMILES for [2-[3,5-bis[2-[oxido(dipyridin-2-yl)methyl]phenyl]phenyl]phenyl]-dipyridin-2-ylmethanolate;1,2-dimethoxyethane;ethoxyethane;tris(manganese(3+));bis(oxygen(2-));tris(trifluoromethanesulfonate);yttrium(3+);diacetate is CC(=O)[O-].CC(=O)[O-].CCOCC.COCCOC.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Mn+3].[Mn+3].[Mn+3].[O-2].[O-2].[O-]C(c1ccccn1)(c1ccccn1)c1ccccc1-c1cc(-c2ccccc2C([O-])(c2ccccn2)c2ccccn2)cc(-c2ccccc2C([O-])(c2ccccn2)c2ccccn2)c1.[Y+3].
What is the InChIKey of [2-[3,5-bis[2-[oxido(dipyridin-2-yl)methyl]phenyl]phenyl]phenyl]-dipyridin-2-ylmethanolate;1,2-dimethoxyethane;ethoxyethane;tris(manganese(3+));bis(oxygen(2-));tris(trifluoromethanesulfonate);yttrium(3+);diacetate?
The InChIKey is OTGYPZPBQRIMLP-UHFFFAOYSA-I. The full InChI is InChI=1S/C57H39N6O3.C4H10O2.C4H10O.2C2H4O2.3CHF3O3S.3Mn.2O.Y/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;1-5-3-4-6-2;1-3-5-4-2;2*1-2(3)4;3*2-1(3,4)8(5,6)7;;;;;;/h1-39H;3-4H2,1-2H3;3-4H2,1-2H3;2*1H3,(H,3,4);3*(H,5,6,7);;;;;;/q-3;;;;;;;;3*+3;2*-2;+3/p-5.
What are the key properties of [2-[3,5-bis[2-[oxido(dipyridin-2-yl)methyl]phenyl]phenyl]phenyl]-dipyridin-2-ylmethanolate;1,2-dimethoxyethane;ethoxyethane;tris(manganese(3+));bis(oxygen(2-));tris(trifluoromethanesulfonate);yttrium(3+);diacetate?
[2-[3,5-bis[2-[oxido(dipyridin-2-yl)methyl]phenyl]phenyl]phenyl]-dipyridin-2-ylmethanolate;1,2-dimethoxyethane;ethoxyethane;tris(manganese(3+));bis(oxygen(2-));tris(trifluoromethanesulfonate);yttrium(3+);diacetate has a molecular weight of 1871.24 g/mol, XLogP of 6.76, 17 rotatable bonds, 0 hydrogen bond donors, and 25 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;1,2-dimethoxyethane;ethoxyethane;tris(manganese(3+));bis(oxygen(2-));tris(trifluoromethanesulfonate);yttrium(3+);diacetate is sourced from PubChem (CID 139051038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).