bis(manganese(2+));bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetraphenylboranuide);diacetate

C88H82B2Mn2N8O4 — CID 139179804

IUPACbis(manganese(2+));bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetraphenylboranuide);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].[Mn+2].[Mn+2].c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C24H20B.2C18H18N4.2C2H4O2.2Mn/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*1-4-10-19-16(7-1)13-22(14-17-8-2-5-11-20-17)15-18-9-3-6-12-21-18;2*1-2(3)4;;/h2*1-20H;2*1-12H,13-15H2;2*1H3,(H,3,4);;/q2*-1;;;;;2*+2/p-2
InChIKeyJRVCSTCYURAXCL-UHFFFAOYSA-L
MW1447.18 g/mol
LogP9.78
Rot. Bonds20

About bis(manganese(2+));bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetraphenylboranuide);diacetate

bis(manganese(2+));bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetraphenylboranuide);diacetate (PubChem CID 139179804) has the molecular formula C88H82B2Mn2N8O4 and a molecular weight of 1447.18 g/mol. Its IUPAC name is bis(manganese(2+));bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetraphenylboranuide);diacetate.

Molecular Properties

Compound Namebis(manganese(2+));bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetraphenylboranuide);diacetate
PubChem CID139179804
Molecular FormulaC88H82B2Mn2N8O4
Molecular Weight1447.18 g/mol
Exact Mass1446.54
IUPAC Namebis(manganese(2+));bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetraphenylboranuide);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].[Mn+2].[Mn+2].c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C24H20B.2C18H18N4.2C2H4O2.2Mn/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*1-4-10-19-16(7-1)13-22(14-17-8-2-5-11-20-17)15-18-9-3-6-12-21-18;2*1-2(3)4;;/h2*1-20H;2*1-12H,13-15H2;2*1H3,(H,3,4);;/q2*-1;;;;;2*+2/p-2
InChIKeyJRVCSTCYURAXCL-UHFFFAOYSA-L
XLogP9.78
TPSA164.08 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001447.18
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(Acetato-kappa^2^O,O')(methanol-kappaO)[tris(pyridin-2-ylmethyl)amine-kappa^4^N,N',N'',N''']manganese(II) tetraphenylborate
CID 139088605
acetonitrile;copper(1+);1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;tetraphenylboranuide
CID 139132653
bis(copper(1+));bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tetraphenylboranuide;bromide
CID 139132655
iron(2+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetraphenylboranuide)
CID 139134673
dicopper;phenyl-[4-phenylazanidyl-3,6-bis(phenylimino)cyclohexa-1,4-dien-1-yl]azanide;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate
CID 139140080
{[Mn2(1,2-tppn)2(adc)](ClO4)2}.2CH3CN
CID 139147282
[Mn2(tpen)2(adc)](ClO4)2.2CH3CN
CID 139147284
tris(N,N-bis(pyridin-2-ylmethyl)pyridin-2-amine);bis(copper(1+));propan-2-one;bis(tetraphenylboranuide)
CID 139156241
Cobalt(2+);bis(methyl 3-[bis(pyridin-2-ylmethyl)amino]propanoate);ditetrafluoroborate
CID 139167525
1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine;cobalt(2+);bis(tetraphenylboranuide)
CID 168343304
[Mn2(adc)(bpta)2(H2O)2]
CID 168345116
[Mn2(adc)(bpta)2(H2O)2].4H2O
CID 168345117

Frequently Asked Questions

What is the IUPAC name of bis(manganese(2+));bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetraphenylboranuide);diacetate?
The IUPAC name of bis(manganese(2+));bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetraphenylboranuide);diacetate (CID 139179804) is bis(manganese(2+));bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetraphenylboranuide);diacetate.
What is the SMILES notation for bis(manganese(2+));bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetraphenylboranuide);diacetate?
The canonical SMILES for bis(manganese(2+));bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetraphenylboranuide);diacetate is CC(=O)[O-].CC(=O)[O-].[Mn+2].[Mn+2].c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(manganese(2+));bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetraphenylboranuide);diacetate?
The InChIKey is JRVCSTCYURAXCL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H20B.2C18H18N4.2C2H4O2.2Mn/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*1-4-10-19-16(7-1)13-22(14-17-8-2-5-11-20-17)15-18-9-3-6-12-21-18;2*1-2(3)4;;/h2*1-20H;2*1-12H,13-15H2;2*1H3,(H,3,4);;/q2*-1;;;;;2*+2/p-2.
What are the key properties of bis(manganese(2+));bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetraphenylboranuide);diacetate?
bis(manganese(2+));bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetraphenylboranuide);diacetate has a molecular weight of 1447.18 g/mol, XLogP of 9.78, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(manganese(2+));bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetraphenylboranuide);diacetate is sourced from PubChem (CID 139179804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).