pentakis(acetonitrile);2,6-dipyridin-2-ylpyridine;heptakis(manganese(3+));methanolate;pentakis(oxygen(2-));nonabenzoate

C90H77Mn7N8O25 — CID 139138742

IUPACpentakis(acetonitrile);2,6-dipyridin-2-ylpyridine;heptakis(manganese(3+));methanolate;pentakis(oxygen(2-));nonabenzoate
SMILESCC#N.CC#N.CC#N.CC#N.CC#N.C[O-].C[O-].O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[O-2].[O-2].[O-2].[O-2].[O-2].c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIInChI=1S/C15H11N3.9C7H6O2.5C2H3N.2CH3O.7Mn.5O/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;9*8-7(9)6-4-2-1-3-5-6;5*1-2-3;2*1-2;;;;;;;;;;;;/h1-11H;9*1-5H,(H,8,9);5*1H3;2*1H3;;;;;;;;;;;;/q;;;;;;;;;;;;;;;2*-1;7*+3;5*-2/p-9
InChIKeyCWPSXNUWKVWDRB-UHFFFAOYSA-E
MW2055.20 g/mol
LogP3.65
Rot. Bonds11

About pentakis(acetonitrile);2,6-dipyridin-2-ylpyridine;heptakis(manganese(3+));methanolate;pentakis(oxygen(2-));nonabenzoate

pentakis(acetonitrile);2,6-dipyridin-2-ylpyridine;heptakis(manganese(3+));methanolate;pentakis(oxygen(2-));nonabenzoate (PubChem CID 139138742) has the molecular formula C90H77Mn7N8O25 and a molecular weight of 2055.20 g/mol. Its IUPAC name is pentakis(acetonitrile);2,6-dipyridin-2-ylpyridine;heptakis(manganese(3+));methanolate;pentakis(oxygen(2-));nonabenzoate.

Molecular Properties

Compound Namepentakis(acetonitrile);2,6-dipyridin-2-ylpyridine;heptakis(manganese(3+));methanolate;pentakis(oxygen(2-));nonabenzoate
PubChem CID139138742
Molecular FormulaC90H77Mn7N8O25
Molecular Weight2055.20 g/mol
Exact Mass2054.07
IUPAC Namepentakis(acetonitrile);2,6-dipyridin-2-ylpyridine;heptakis(manganese(3+));methanolate;pentakis(oxygen(2-));nonabenzoate
SMILESCC#N.CC#N.CC#N.CC#N.CC#N.C[O-].C[O-].O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[O-2].[O-2].[O-2].[O-2].[O-2].c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIInChI=1S/C15H11N3.9C7H6O2.5C2H3N.2CH3O.7Mn.5O/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;9*8-7(9)6-4-2-1-3-5-6;5*1-2-3;2*1-2;;;;;;;;;;;;/h1-11H;9*1-5H,(H,8,9);5*1H3;2*1H3;;;;;;;;;;;;/q;;;;;;;;;;;;;;;2*-1;7*+3;5*-2/p-9
InChIKeyCWPSXNUWKVWDRB-UHFFFAOYSA-E
XLogP3.65
TPSA707.41 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds11
Heavy Atoms130
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002055.20
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

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Frequently Asked Questions

What is the IUPAC name of pentakis(acetonitrile);2,6-dipyridin-2-ylpyridine;heptakis(manganese(3+));methanolate;pentakis(oxygen(2-));nonabenzoate?
The IUPAC name of pentakis(acetonitrile);2,6-dipyridin-2-ylpyridine;heptakis(manganese(3+));methanolate;pentakis(oxygen(2-));nonabenzoate (CID 139138742) is pentakis(acetonitrile);2,6-dipyridin-2-ylpyridine;heptakis(manganese(3+));methanolate;pentakis(oxygen(2-));nonabenzoate.
What is the SMILES notation for pentakis(acetonitrile);2,6-dipyridin-2-ylpyridine;heptakis(manganese(3+));methanolate;pentakis(oxygen(2-));nonabenzoate?
The canonical SMILES for pentakis(acetonitrile);2,6-dipyridin-2-ylpyridine;heptakis(manganese(3+));methanolate;pentakis(oxygen(2-));nonabenzoate is CC#N.CC#N.CC#N.CC#N.CC#N.C[O-].C[O-].O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[O-2].[O-2].[O-2].[O-2].[O-2].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.
What is the InChIKey of pentakis(acetonitrile);2,6-dipyridin-2-ylpyridine;heptakis(manganese(3+));methanolate;pentakis(oxygen(2-));nonabenzoate?
The InChIKey is CWPSXNUWKVWDRB-UHFFFAOYSA-E. The full InChI is InChI=1S/C15H11N3.9C7H6O2.5C2H3N.2CH3O.7Mn.5O/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;9*8-7(9)6-4-2-1-3-5-6;5*1-2-3;2*1-2;;;;;;;;;;;;/h1-11H;9*1-5H,(H,8,9);5*1H3;2*1H3;;;;;;;;;;;;/q;;;;;;;;;;;;;;;2*-1;7*+3;5*-2/p-9.
What are the key properties of pentakis(acetonitrile);2,6-dipyridin-2-ylpyridine;heptakis(manganese(3+));methanolate;pentakis(oxygen(2-));nonabenzoate?
pentakis(acetonitrile);2,6-dipyridin-2-ylpyridine;heptakis(manganese(3+));methanolate;pentakis(oxygen(2-));nonabenzoate has a molecular weight of 2055.20 g/mol, XLogP of 3.65, 11 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(acetonitrile);2,6-dipyridin-2-ylpyridine;heptakis(manganese(3+));methanolate;pentakis(oxygen(2-));nonabenzoate is sourced from PubChem (CID 139138742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).