9-[4-[6-(6-pyren-1-yl-2-pyridinyl)-2-pyridinyl]phenyl]pyrido[2,3-b]indole

C43H26N4 — CID 58099084

About 9-[4-[6-(6-pyren-1-yl-2-pyridinyl)-2-pyridinyl]phenyl]pyrido[2,3-b]indole

9-[4-[6-(6-pyren-1-yl-2-pyridinyl)-2-pyridinyl]phenyl]pyrido[2,3-b]indole (PubChem CID 58099084) has the molecular formula C43H26N4 and a molecular weight of 598.71 g/mol. Its IUPAC name is 9-[4-[6-(6-pyren-1-yl-2-pyridinyl)-2-pyridinyl]phenyl]pyrido[2,3-b]indole.

Molecular Properties

• Compound Name: 9-[4-[6-(6-pyren-1-yl-2-pyridinyl)-2-pyridinyl]phenyl]pyrido[2,3-b]indole
• PubChem CID: 58099084
• Molecular Formula: C43H26N4
• Molecular Weight: 598.71 g/mol
• Exact Mass: 598.22
• IUPAC Name: 9-[4-[6-(6-pyren-1-yl-2-pyridinyl)-2-pyridinyl]phenyl]pyrido[2,3-b]indole
• SMILES: c1cc(-c2ccc(-n3c4ccccc4c4cccnc43)cc2)nc(-c2cccc(-c3ccc4ccc5cccc6ccc3c4c56)n2)c1
• InChI: InChI=1S/C43H26N4/c1-2-15-40-33(9-1)35-10-6-26-44-43(35)47(40)31-22-18-27(19-23-31)36-11-4-13-38(45-36)39-14-5-12-37(46-39)32-24-20-30-17-16-28-7-3-8-29-21-25-34(32)42(30)41(28)29/h1-26H
• InChIKey: XTINYPDQOOKRFQ-UHFFFAOYSA-N
• XLogP: 10.87
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.71
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[4-[6-(6-pyren-1-yl-2-pyridinyl)-2-pyridinyl]phenyl]pyrido[2,3-b]indole?

The IUPAC name of 9-[4-[6-(6-pyren-1-yl-2-pyridinyl)-2-pyridinyl]phenyl]pyrido[2,3-b]indole (CID 58099084) is 9-[4-[6-(6-pyren-1-yl-2-pyridinyl)-2-pyridinyl]phenyl]pyrido[2,3-b]indole.

What is the SMILES notation for 9-[4-[6-(6-pyren-1-yl-2-pyridinyl)-2-pyridinyl]phenyl]pyrido[2,3-b]indole?

The canonical SMILES for 9-[4-[6-(6-pyren-1-yl-2-pyridinyl)-2-pyridinyl]phenyl]pyrido[2,3-b]indole is c1cc(-c2ccc(-n3c4ccccc4c4cccnc43)cc2)nc(-c2cccc(-c3ccc4ccc5cccc6ccc3c4c56)n2)c1.

What is the InChIKey of 9-[4-[6-(6-pyren-1-yl-2-pyridinyl)-2-pyridinyl]phenyl]pyrido[2,3-b]indole?

The InChIKey is XTINYPDQOOKRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N4/c1-2-15-40-33(9-1)35-10-6-26-44-43(35)47(40)31-22-18-27(19-23-31)36-11-4-13-38(45-36)39-14-5-12-37(46-39)32-24-20-30-17-16-28-7-3-8-29-21-25-34(32)42(30)41(28)29/h1-26H.

What are the key properties of 9-[4-[6-(6-pyren-1-yl-2-pyridinyl)-2-pyridinyl]phenyl]pyrido[2,3-b]indole?

9-[4-[6-(6-pyren-1-yl-2-pyridinyl)-2-pyridinyl]phenyl]pyrido[2,3-b]indole has a molecular weight of 598.71 g/mol, XLogP of 10.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[6-(6-pyren-1-yl-2-pyridinyl)-2-pyridinyl]phenyl]pyrido[2,3-b]indole is sourced from PubChem (CID 58099084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).