1-methanidyl-4-[3-(1-methanidyl-2,6-dipyridin-2-ylpyridin-1-ium-4-yl)-5-methylphenyl]-2-(1-methanidylpyridin-1-ium-2-yl)-6-pyridin-2-ylpyridin-1-ium

C40H32N6 — CID 140589233

IUPAC1-methanidyl-4-[3-(1-methanidyl-2,6-dipyridin-2-ylpyridin-1-ium-4-yl)-5-methylphenyl]-2-(1-methanidylpyridin-1-ium-2-yl)-6-pyridin-2-ylpyridin-1-ium
SMILES[CH2-][n+]1ccccc1-c1cc(-c2cc(C)cc(-c3cc(-c4ccccn4)[n+]([CH2-])c(-c4ccccn4)c3)c2)cc(-c2ccccn2)[n+]1[CH2-]
InChIInChI=1S/C40H32N6/c1-28-21-29(31-24-37(33-13-5-9-17-41-33)45(3)38(25-31)34-14-6-10-18-42-34)23-30(22-28)32-26-39(35-15-7-11-19-43-35)46(4)40(27-32)36-16-8-12-20-44(36)2/h5-27H,2-4H2,1H3
InChIKeyJIVZDRKOWLBOKS-UHFFFAOYSA-N
MW596.74 g/mol
LogP6.96
Rot. Bonds6

About 1-methanidyl-4-[3-(1-methanidyl-2,6-dipyridin-2-ylpyridin-1-ium-4-yl)-5-methylphenyl]-2-(1-methanidylpyridin-1-ium-2-yl)-6-pyridin-2-ylpyridin-1-ium

1-methanidyl-4-[3-(1-methanidyl-2,6-dipyridin-2-ylpyridin-1-ium-4-yl)-5-methylphenyl]-2-(1-methanidylpyridin-1-ium-2-yl)-6-pyridin-2-ylpyridin-1-ium (PubChem CID 140589233) has the molecular formula C40H32N6 and a molecular weight of 596.74 g/mol. Its IUPAC name is 1-methanidyl-4-[3-(1-methanidyl-2,6-dipyridin-2-ylpyridin-1-ium-4-yl)-5-methylphenyl]-2-(1-methanidylpyridin-1-ium-2-yl)-6-pyridin-2-ylpyridin-1-ium.

Molecular Properties

Compound Name1-methanidyl-4-[3-(1-methanidyl-2,6-dipyridin-2-ylpyridin-1-ium-4-yl)-5-methylphenyl]-2-(1-methanidylpyridin-1-ium-2-yl)-6-pyridin-2-ylpyridin-1-ium
PubChem CID140589233
Molecular FormulaC40H32N6
Molecular Weight596.74 g/mol
Exact Mass596.27
IUPAC Name1-methanidyl-4-[3-(1-methanidyl-2,6-dipyridin-2-ylpyridin-1-ium-4-yl)-5-methylphenyl]-2-(1-methanidylpyridin-1-ium-2-yl)-6-pyridin-2-ylpyridin-1-ium
SMILES[CH2-][n+]1ccccc1-c1cc(-c2cc(C)cc(-c3cc(-c4ccccn4)[n+]([CH2-])c(-c4ccccn4)c3)c2)cc(-c2ccccn2)[n+]1[CH2-]
InChIInChI=1S/C40H32N6/c1-28-21-29(31-24-37(33-13-5-9-17-41-33)45(3)38(25-31)34-14-6-10-18-42-34)23-30(22-28)32-26-39(35-15-7-11-19-43-35)46(4)40(27-32)36-16-8-12-20-44(36)2/h5-27H,2-4H2,1H3
InChIKeyJIVZDRKOWLBOKS-UHFFFAOYSA-N
XLogP6.96
TPSA50.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.74
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-methanidyl-4-[3-(1-methanidyl-2,6-dipyridin-2-ylpyridin-1-ium-4-yl)-5-methylphenyl]-2-(1-methanidylpyridin-1-ium-2-yl)-6-pyridin-2-ylpyridin-1-ium with MolForge

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Related Compounds

4-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2,6-bis(1-methanidylpyridin-1-ium-2-yl)pyridine
CID 140589217
2-[3-[3-(3,5-dipyridin-2-ylphenyl)-5-methylphenyl]-5-pyridin-2-ylphenyl]pyridine
CID 58556429
1-methyl-2-(3-methyl-5-pyridin-2-ylphenyl)pyridin-1-ium
CID 145489374
2-[3-(3-methylphenyl)-5-pyridin-2-ylphenyl]pyridine
CID 123620977
bis(4-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2,6-dipyridin-2-ylpyridine);tetrakis(4-[3-(2,6-dipyridin-2-yl-4-pyridinyl)-5-methylphenyl]-2,6-dipyridin-2-ylpyridine);propane;ruthenium
CID 157164655
2-(3-methyl-5-pyridin-2-ylphenyl)pyrazine
CID 144553934
carbanide;iridium;1-methanidyl-2-phenylpyridin-1-ium;bis(2-phenylpyridine)
CID 157241940
3-methyl-N-(3-methyl-5-pyridin-2-ylphenyl)-5-pyridin-2-ylaniline
CID 90070790
2-[3-[2-(3,5-dimethylphenyl)-3,4,5,6-tetraphenylphenyl]phenyl]pyridine
CID 153429686
4-(3-methylphenyl)-2,6-dipyridin-2-ylpyridine
CID 22359756
2-(4-methylphenyl)pyridine;silver
CID 121395993
ethane;4-(4-methylphenyl)-2,6-dipyridin-2-ylpyridine
CID 142185712

Frequently Asked Questions

What is the IUPAC name of 1-methanidyl-4-[3-(1-methanidyl-2,6-dipyridin-2-ylpyridin-1-ium-4-yl)-5-methylphenyl]-2-(1-methanidylpyridin-1-ium-2-yl)-6-pyridin-2-ylpyridin-1-ium?
The IUPAC name of 1-methanidyl-4-[3-(1-methanidyl-2,6-dipyridin-2-ylpyridin-1-ium-4-yl)-5-methylphenyl]-2-(1-methanidylpyridin-1-ium-2-yl)-6-pyridin-2-ylpyridin-1-ium (CID 140589233) is 1-methanidyl-4-[3-(1-methanidyl-2,6-dipyridin-2-ylpyridin-1-ium-4-yl)-5-methylphenyl]-2-(1-methanidylpyridin-1-ium-2-yl)-6-pyridin-2-ylpyridin-1-ium.
What is the SMILES notation for 1-methanidyl-4-[3-(1-methanidyl-2,6-dipyridin-2-ylpyridin-1-ium-4-yl)-5-methylphenyl]-2-(1-methanidylpyridin-1-ium-2-yl)-6-pyridin-2-ylpyridin-1-ium?
The canonical SMILES for 1-methanidyl-4-[3-(1-methanidyl-2,6-dipyridin-2-ylpyridin-1-ium-4-yl)-5-methylphenyl]-2-(1-methanidylpyridin-1-ium-2-yl)-6-pyridin-2-ylpyridin-1-ium is [CH2-][n+]1ccccc1-c1cc(-c2cc(C)cc(-c3cc(-c4ccccn4)[n+]([CH2-])c(-c4ccccn4)c3)c2)cc(-c2ccccn2)[n+]1[CH2-].
What is the InChIKey of 1-methanidyl-4-[3-(1-methanidyl-2,6-dipyridin-2-ylpyridin-1-ium-4-yl)-5-methylphenyl]-2-(1-methanidylpyridin-1-ium-2-yl)-6-pyridin-2-ylpyridin-1-ium?
The InChIKey is JIVZDRKOWLBOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N6/c1-28-21-29(31-24-37(33-13-5-9-17-41-33)45(3)38(25-31)34-14-6-10-18-42-34)23-30(22-28)32-26-39(35-15-7-11-19-43-35)46(4)40(27-32)36-16-8-12-20-44(36)2/h5-27H,2-4H2,1H3.
What are the key properties of 1-methanidyl-4-[3-(1-methanidyl-2,6-dipyridin-2-ylpyridin-1-ium-4-yl)-5-methylphenyl]-2-(1-methanidylpyridin-1-ium-2-yl)-6-pyridin-2-ylpyridin-1-ium?
1-methanidyl-4-[3-(1-methanidyl-2,6-dipyridin-2-ylpyridin-1-ium-4-yl)-5-methylphenyl]-2-(1-methanidylpyridin-1-ium-2-yl)-6-pyridin-2-ylpyridin-1-ium has a molecular weight of 596.74 g/mol, XLogP of 6.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methanidyl-4-[3-(1-methanidyl-2,6-dipyridin-2-ylpyridin-1-ium-4-yl)-5-methylphenyl]-2-(1-methanidylpyridin-1-ium-2-yl)-6-pyridin-2-ylpyridin-1-ium is sourced from PubChem (CID 140589233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).