CID 78319328

C50H38Fe2MnN6+6 — CID 78319328

IUPAC—
SMILES[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](c2cc(-c3ccccn3)nc(-c3ccccn3)c2)[CH]1.[CH]1[CH][CH][C](c2cc(-c3ccccn3)nc(-c3ccccn3)c2)[CH]1.[Fe+2].[Fe+2].[Mn+2]
InChIInChI=1S/2C20H14N3.2C5H5.2Fe.Mn/c2*1-2-8-15(7-1)16-13-19(17-9-3-5-11-21-17)23-20(14-16)18-10-4-6-12-22-18;2*1-2-4-5-3-1;;;/h2*1-14H;2*1-5H;;;/q;;;;3*+2
InChIKeyDFKYUZSWJODPLU-UHFFFAOYSA-N
MW889.52 g/mol
LogP9.95
Rot. Bonds6

About CID 78319328

CID 78319328 (PubChem CID 78319328) has the molecular formula C50H38Fe2MnN6+6 and a molecular weight of 889.52 g/mol.

Molecular Properties

Compound NameCID 78319328
PubChem CID78319328
Molecular FormulaC50H38Fe2MnN6+6
Molecular Weight889.52 g/mol
Exact Mass889.12
IUPAC Name—
SMILES[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](c2cc(-c3ccccn3)nc(-c3ccccn3)c2)[CH]1.[CH]1[CH][CH][C](c2cc(-c3ccccn3)nc(-c3ccccn3)c2)[CH]1.[Fe+2].[Fe+2].[Mn+2]
InChIInChI=1S/2C20H14N3.2C5H5.2Fe.Mn/c2*1-2-8-15(7-1)16-13-19(17-9-3-5-11-21-17)23-20(14-16)18-10-4-6-12-22-18;2*1-2-4-5-3-1;;;/h2*1-14H;2*1-5H;;;/q;;;;3*+2
InChIKeyDFKYUZSWJODPLU-UHFFFAOYSA-N
XLogP9.95
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.52
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-pyridin-2-yl-6-[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-4-[2-pyridin-2-yl-6-[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-4-pyridinyl]pyridine
CID 15448140
4-[6-[6-(2,6-dipyridin-2-yl-4-pyridinyl)-2-pyridinyl]-2-pyridinyl]-2,6-dipyridin-2-ylpyridine
CID 171935887
4-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 102048585
4-phenyl-2-[6-[6-(4-phenyl-6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]-6-pyridin-2-ylpyridine
CID 15788654
4-[4-[2-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 122364716
2,4,6-tris(2,6-dipyridin-2-yl-4-pyridinyl)pyridine;2,4,6-tris(2,6-dipyridin-2-yl-4-pyridinyl)pyrimidine;2,4,6-tris(2,6-dipyridin-2-yl-4-pyridinyl)-1,3,5-triazine
CID 157431820
4-(3,5-dipyridin-2-ylphenyl)-2-phenyl-6-pyridin-2-ylpyridine
CID 23528039
4-(4-chlorophenyl)-2,6-dipyridin-2-ylpyridine
CID 10871645
4-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 122364714
ethane;4-(4-methylphenyl)-2,6-dipyridin-2-ylpyridine
CID 142185712
4-[2-[4-(4-hydroxyphenyl)-6-pyridin-2-yl-2-pyridinyl]-6-pyridin-2-yl-4-pyridinyl]phenol
CID 136661911
4-phenyl-2-[6-(4-phenyl-6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-6-pyridin-2-ylpyridine;2-pyridin-2-yl-6-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]pyridine
CID 158535696

Frequently Asked Questions

What is the IUPAC name of CID 78319328?
The IUPAC name of CID 78319328 (CID 78319328) is not available.
What is the SMILES notation for CID 78319328?
The canonical SMILES for CID 78319328 is [CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](c2cc(-c3ccccn3)nc(-c3ccccn3)c2)[CH]1.[CH]1[CH][CH][C](c2cc(-c3ccccn3)nc(-c3ccccn3)c2)[CH]1.[Fe+2].[Fe+2].[Mn+2].
What is the InChIKey of CID 78319328?
The InChIKey is DFKYUZSWJODPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H14N3.2C5H5.2Fe.Mn/c2*1-2-8-15(7-1)16-13-19(17-9-3-5-11-21-17)23-20(14-16)18-10-4-6-12-22-18;2*1-2-4-5-3-1;;;/h2*1-14H;2*1-5H;;;/q;;;;3*+2.
What are the key properties of CID 78319328?
CID 78319328 has a molecular weight of 889.52 g/mol, XLogP of 9.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 78319328 is sourced from PubChem (CID 78319328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).