bis(manganese(2+));hexakis(2-pyridin-2-ylpyridine);tetraisothiocyanate

C64H48Mn2N16S4 — CID 139087158

IUPACbis(manganese(2+));hexakis(2-pyridin-2-ylpyridine);tetraisothiocyanate
SMILES[Mn+2].[Mn+2].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/6C10H8N2.4CNS.2Mn/c6*1-3-7-11-9(5-1)10-6-2-4-8-12-10;4*2-1-3;;/h6*1-8H;;;;;;/q;;;;;;4*-1;2*+2
InChIKeyQGGPQDMPDZCGQN-UHFFFAOYSA-N
MW1279.34 g/mol
LogP15.49
Rot. Bonds6

About bis(manganese(2+));hexakis(2-pyridin-2-ylpyridine);tetraisothiocyanate

bis(manganese(2+));hexakis(2-pyridin-2-ylpyridine);tetraisothiocyanate (PubChem CID 139087158) has the molecular formula C64H48Mn2N16S4 and a molecular weight of 1279.34 g/mol. Its IUPAC name is bis(manganese(2+));hexakis(2-pyridin-2-ylpyridine);tetraisothiocyanate.

Molecular Properties

Compound Namebis(manganese(2+));hexakis(2-pyridin-2-ylpyridine);tetraisothiocyanate
PubChem CID139087158
Molecular FormulaC64H48Mn2N16S4
Molecular Weight1279.34 g/mol
Exact Mass1278.19
IUPAC Namebis(manganese(2+));hexakis(2-pyridin-2-ylpyridine);tetraisothiocyanate
SMILES[Mn+2].[Mn+2].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/6C10H8N2.4CNS.2Mn/c6*1-3-7-11-9(5-1)10-6-2-4-8-12-10;4*2-1-3;;/h6*1-8H;;;;;;/q;;;;;;4*-1;2*+2
InChIKeyQGGPQDMPDZCGQN-UHFFFAOYSA-N
XLogP15.49
TPSA243.88 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001279.34
LogP ≤ 515.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Tris(2,2a(2)-bipyridyl)dichlororuthenium(II) hexahydrate
CID 165340051
2,2':6',2''-Terpyridine, 6,6'''-(1,6-hexanediyl)bis-
CID 3044372
2,2':6',2''-Terpyridine, 6,6'''-(1,7-heptanediyl)bis-
CID 3044374
Tris(2,2'-bipyridine)nickel dichloride
CID 72193962
tris(2,2'-bipyridyl)dichlororuthenium(II) hexahydrate
CID 172897992
tris(2,2'-bipyridine)iron(II)
CID 6857601
6,6'-Bis(bis(2-pyridylmethyl)aminomethyl)-2,2'-bipyridine
CID 11734560
tris(2,2'-bipyridine)ruthenium(II)
CID 44176403
Ru(II)(bpy)2(Mebpy-cyclam-Ni(II))
CID 16683889
Ru(II)(bpy)2(Mebpy-cyclam-Zn(II))
CID 16683890
Ru(II)(bpy)2(Mebpy-cyclam-Cu(II))
CID 16683891
Ru(II)(bpy)2(Mebpy-cyclam-Fe(III)-Cl2)
CID 16683892

Frequently Asked Questions

What is the IUPAC name of bis(manganese(2+));hexakis(2-pyridin-2-ylpyridine);tetraisothiocyanate?
The IUPAC name of bis(manganese(2+));hexakis(2-pyridin-2-ylpyridine);tetraisothiocyanate (CID 139087158) is bis(manganese(2+));hexakis(2-pyridin-2-ylpyridine);tetraisothiocyanate.
What is the SMILES notation for bis(manganese(2+));hexakis(2-pyridin-2-ylpyridine);tetraisothiocyanate?
The canonical SMILES for bis(manganese(2+));hexakis(2-pyridin-2-ylpyridine);tetraisothiocyanate is [Mn+2].[Mn+2].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of bis(manganese(2+));hexakis(2-pyridin-2-ylpyridine);tetraisothiocyanate?
The InChIKey is QGGPQDMPDZCGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/6C10H8N2.4CNS.2Mn/c6*1-3-7-11-9(5-1)10-6-2-4-8-12-10;4*2-1-3;;/h6*1-8H;;;;;;/q;;;;;;4*-1;2*+2.
What are the key properties of bis(manganese(2+));hexakis(2-pyridin-2-ylpyridine);tetraisothiocyanate?
bis(manganese(2+));hexakis(2-pyridin-2-ylpyridine);tetraisothiocyanate has a molecular weight of 1279.34 g/mol, XLogP of 15.49, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(manganese(2+));hexakis(2-pyridin-2-ylpyridine);tetraisothiocyanate is sourced from PubChem (CID 139087158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).