2-[4-[4-[2-phenyl-6-[4-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid

C42H38N4O6P2+2 — CID 121289801

About 2-[4-[4-[2-phenyl-6-[4-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid

2-[4-[4-[2-phenyl-6-[4-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid (PubChem CID 121289801) has the molecular formula C42H38N4O6P2+2 and a molecular weight of 756.74 g/mol. Its IUPAC name is 2-[4-[4-[2-phenyl-6-[4-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[2-phenyl-6-[4-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid
• PubChem CID: 121289801
• Molecular Formula: C42H38N4O6P2+2
• Molecular Weight: 756.74 g/mol
• Exact Mass: 756.23
• IUPAC Name: 2-[4-[4-[2-phenyl-6-[4-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid
• SMILES: O=P(O)(O)CC[n+]1ccc(-c2ccc(-c3ccc(-c4cc(-c5ccc(-c6cc[n+](CCP(=O)(O)O)cc6)cc5)nc(-c5ccccc5)n4)cc3)cc2)cc1
• InChI: InChI=1S/C42H36N4O6P2/c47-53(48,49)28-26-45-22-18-35(19-23-45)33-8-6-31(7-9-33)32-10-14-37(15-11-32)40-30-41(44-42(43-40)39-4-2-1-3-5-39)38-16-12-34(13-17-38)36-20-24-46(25-21-36)27-29-54(50,51)52/h1-25,30H,26-29H2,(H2-2,47,48,49,50,51,52)/p+2
• InChIKey: CISQQLDOCLPKGZ-UHFFFAOYSA-P
• XLogP: 7.41
• TPSA: 148.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.74
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-phenyl-6-[4-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid?

The IUPAC name of 2-[4-[4-[2-phenyl-6-[4-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid (CID 121289801) is 2-[4-[4-[2-phenyl-6-[4-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid.

What is the SMILES notation for 2-[4-[4-[2-phenyl-6-[4-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid?

The canonical SMILES for 2-[4-[4-[2-phenyl-6-[4-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid is O=P(O)(O)CC[n+]1ccc(-c2ccc(-c3ccc(-c4cc(-c5ccc(-c6cc[n+](CCP(=O)(O)O)cc6)cc5)nc(-c5ccccc5)n4)cc3)cc2)cc1.

What is the InChIKey of 2-[4-[4-[2-phenyl-6-[4-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid?

The InChIKey is CISQQLDOCLPKGZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C42H36N4O6P2/c47-53(48,49)28-26-45-22-18-35(19-23-45)33-8-6-31(7-9-33)32-10-14-37(15-11-32)40-30-41(44-42(43-40)39-4-2-1-3-5-39)38-16-12-34(13-17-38)36-20-24-46(25-21-36)27-29-54(50,51)52/h1-25,30H,26-29H2,(H2-2,47,48,49,50,51,52)/p+2.

What are the key properties of 2-[4-[4-[2-phenyl-6-[4-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid?

2-[4-[4-[2-phenyl-6-[4-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid has a molecular weight of 756.74 g/mol, XLogP of 7.41, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-phenyl-6-[4-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid is sourced from PubChem (CID 121289801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).