bis(acetonitrile);but-2-ynedioate;bis(manganese(2+));bis(N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine);diperchlorate

C60H62Cl2Mn2N14O12 — CID 139147284

IUPACbis(acetonitrile);but-2-ynedioate;bis(manganese(2+));bis(N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine);diperchlorate
SMILESCC#N.CC#N.O=C([O-])C#CC(=O)[O-].[Mn+2].[Mn+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1.c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/2C26H28N6.C4H2O4.2C2H3N.2ClHO4.2Mn/c2*1-5-13-27-23(9-1)19-31(20-24-10-2-6-14-28-24)17-18-32(21-25-11-3-7-15-29-25)22-26-12-4-8-16-30-26;5-3(6)1-2-4(7)8;2*1-2-3;2*2-1(3,4)5;;/h2*1-16H,17-22H2;(H,5,6)(H,7,8);2*1H3;2*(H,2,3,4,5);;/q;;;;;;;2*+2/p-4
InChIKeyWGAQTOQWZDXVOA-UHFFFAOYSA-J
MW1352.02 g/mol
LogP-4.03
Rot. Bonds22

About bis(acetonitrile);but-2-ynedioate;bis(manganese(2+));bis(N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine);diperchlorate

bis(acetonitrile);but-2-ynedioate;bis(manganese(2+));bis(N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine);diperchlorate (PubChem CID 139147284) has the molecular formula C60H62Cl2Mn2N14O12 and a molecular weight of 1352.02 g/mol. Its IUPAC name is bis(acetonitrile);but-2-ynedioate;bis(manganese(2+));bis(N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine);diperchlorate.

Molecular Properties

Compound Namebis(acetonitrile);but-2-ynedioate;bis(manganese(2+));bis(N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine);diperchlorate
PubChem CID139147284
Molecular FormulaC60H62Cl2Mn2N14O12
Molecular Weight1352.02 g/mol
Exact Mass1350.28
IUPAC Namebis(acetonitrile);but-2-ynedioate;bis(manganese(2+));bis(N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine);diperchlorate
SMILESCC#N.CC#N.O=C([O-])C#CC(=O)[O-].[Mn+2].[Mn+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1.c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/2C26H28N6.C4H2O4.2C2H3N.2ClHO4.2Mn/c2*1-5-13-27-23(9-1)19-31(20-24-10-2-6-14-28-24)17-18-32(21-25-11-3-7-15-29-25)22-26-12-4-8-16-30-26;5-3(6)1-2-4(7)8;2*1-2-3;2*2-1(3,4)5;;/h2*1-16H,17-22H2;(H,5,6)(H,7,8);2*1H3;2*(H,2,3,4,5);;/q;;;;;;;2*+2/p-4
InChIKeyWGAQTOQWZDXVOA-UHFFFAOYSA-J
XLogP-4.03
TPSA428.40 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds22
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001352.02
LogP ≤ 5-4.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze bis(acetonitrile);but-2-ynedioate;bis(manganese(2+));bis(N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine);diperchlorate 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 bis(acetonitrile);but-2-ynedioate;bis(manganese(2+));bis(N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine);diperchlorate?
The IUPAC name of bis(acetonitrile);but-2-ynedioate;bis(manganese(2+));bis(N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine);diperchlorate (CID 139147284) is bis(acetonitrile);but-2-ynedioate;bis(manganese(2+));bis(N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine);diperchlorate.
What is the SMILES notation for bis(acetonitrile);but-2-ynedioate;bis(manganese(2+));bis(N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine);diperchlorate?
The canonical SMILES for bis(acetonitrile);but-2-ynedioate;bis(manganese(2+));bis(N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine);diperchlorate is CC#N.CC#N.O=C([O-])C#CC(=O)[O-].[Mn+2].[Mn+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1.c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1.
What is the InChIKey of bis(acetonitrile);but-2-ynedioate;bis(manganese(2+));bis(N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine);diperchlorate?
The InChIKey is WGAQTOQWZDXVOA-UHFFFAOYSA-J. The full InChI is InChI=1S/2C26H28N6.C4H2O4.2C2H3N.2ClHO4.2Mn/c2*1-5-13-27-23(9-1)19-31(20-24-10-2-6-14-28-24)17-18-32(21-25-11-3-7-15-29-25)22-26-12-4-8-16-30-26;5-3(6)1-2-4(7)8;2*1-2-3;2*2-1(3,4)5;;/h2*1-16H,17-22H2;(H,5,6)(H,7,8);2*1H3;2*(H,2,3,4,5);;/q;;;;;;;2*+2/p-4.
What are the key properties of bis(acetonitrile);but-2-ynedioate;bis(manganese(2+));bis(N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine);diperchlorate?
bis(acetonitrile);but-2-ynedioate;bis(manganese(2+));bis(N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine);diperchlorate has a molecular weight of 1352.02 g/mol, XLogP of -4.03, 22 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);but-2-ynedioate;bis(manganese(2+));bis(N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine);diperchlorate is sourced from PubChem (CID 139147284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).