1-phenyl-4-[1-[3-[[3-[4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]phenyl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium

C45H36N4+4 — CID 59839156

About 1-phenyl-4-[1-[3-[[3-[4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]phenyl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium

1-phenyl-4-[1-[3-[[3-[4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]phenyl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium (PubChem CID 59839156) has the molecular formula C45H36N4+4 and a molecular weight of 632.81 g/mol. Its IUPAC name is 1-phenyl-4-[1-[3-[[3-[4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]phenyl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium.

Molecular Properties

• Compound Name: 1-phenyl-4-[1-[3-[[3-[4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]phenyl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium
• PubChem CID: 59839156
• Molecular Formula: C45H36N4+4
• Molecular Weight: 632.81 g/mol
• Exact Mass: 632.29
• IUPAC Name: 1-phenyl-4-[1-[3-[[3-[4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]phenyl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium
• SMILES: c1ccc(-[n+]2ccc(-c3cc[n+](-c4cccc(Cc5cccc(-[n+]6ccc(-c7cc[n+](-c8ccccc8)cc7)cc6)c5)c4)cc3)cc2)cc1
• InChI: InChI=1S/C45H36N4/c1-3-11-42(12-4-1)46-25-17-38(18-26-46)40-21-29-48(30-22-40)44-15-7-9-36(34-44)33-37-10-8-16-45(35-37)49-31-23-41(24-32-49)39-19-27-47(28-20-39)43-13-5-2-6-14-43/h1-32,34-35H,33H2/q+4
• InChIKey: PINVRXDYNHINCG-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 15.52 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.81
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-[1-[3-[[3-[4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]phenyl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium?

The IUPAC name of 1-phenyl-4-[1-[3-[[3-[4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]phenyl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium (CID 59839156) is 1-phenyl-4-[1-[3-[[3-[4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]phenyl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium.

What is the SMILES notation for 1-phenyl-4-[1-[3-[[3-[4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]phenyl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium?

The canonical SMILES for 1-phenyl-4-[1-[3-[[3-[4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]phenyl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium is c1ccc(-[n+]2ccc(-c3cc[n+](-c4cccc(Cc5cccc(-[n+]6ccc(-c7cc[n+](-c8ccccc8)cc7)cc6)c5)c4)cc3)cc2)cc1.

What is the InChIKey of 1-phenyl-4-[1-[3-[[3-[4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]phenyl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium?

The InChIKey is PINVRXDYNHINCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36N4/c1-3-11-42(12-4-1)46-25-17-38(18-26-46)40-21-29-48(30-22-40)44-15-7-9-36(34-44)33-37-10-8-16-45(35-37)49-31-23-41(24-32-49)39-19-27-47(28-20-39)43-13-5-2-6-14-43/h1-32,34-35H,33H2/q+4.

What are the key properties of 1-phenyl-4-[1-[3-[[3-[4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]phenyl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium?

1-phenyl-4-[1-[3-[[3-[4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]phenyl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium has a molecular weight of 632.81 g/mol, XLogP of 7.72, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenyl-4-[1-[3-[[3-[4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]phenyl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium is sourced from PubChem (CID 59839156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).