5-[4-[4-fluoro-6-(6-pyren-1-yl-2-pyridinyl)-2-pyridinyl]phenyl]pyrido[3,2-b]indole

C43H25FN4 — CID 58098991

About 5-[4-[4-fluoro-6-(6-pyren-1-yl-2-pyridinyl)-2-pyridinyl]phenyl]pyrido[3,2-b]indole

5-[4-[4-fluoro-6-(6-pyren-1-yl-2-pyridinyl)-2-pyridinyl]phenyl]pyrido[3,2-b]indole (PubChem CID 58098991) has the molecular formula C43H25FN4 and a molecular weight of 616.70 g/mol. Its IUPAC name is 5-[4-[4-fluoro-6-(6-pyren-1-yl-2-pyridinyl)-2-pyridinyl]phenyl]pyrido[3,2-b]indole.

Molecular Properties

• Compound Name: 5-[4-[4-fluoro-6-(6-pyren-1-yl-2-pyridinyl)-2-pyridinyl]phenyl]pyrido[3,2-b]indole
• PubChem CID: 58098991
• Molecular Formula: C43H25FN4
• Molecular Weight: 616.70 g/mol
• Exact Mass: 616.21
• IUPAC Name: 5-[4-[4-fluoro-6-(6-pyren-1-yl-2-pyridinyl)-2-pyridinyl]phenyl]pyrido[3,2-b]indole
• SMILES: Fc1cc(-c2ccc(-n3c4ccccc4c4ncccc43)cc2)nc(-c2cccc(-c3ccc4ccc5cccc6ccc3c4c56)n2)c1
• InChI: InChI=1S/C43H25FN4/c44-30-24-37(26-15-19-31(20-16-26)48-39-11-2-1-8-34(39)43-40(48)12-5-23-45-43)47-38(25-30)36-10-4-9-35(46-36)32-21-17-29-14-13-27-6-3-7-28-18-22-33(32)42(29)41(27)28/h1-25H
• InChIKey: LBFATEQGWKDQQG-UHFFFAOYSA-N
• XLogP: 11.01
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.70
LogP ≤ 5	11.01
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 5-[4-[4-fluoro-6-(6-pyren-1-yl-2-pyridinyl)-2-pyridinyl]phenyl]pyrido[3,2-b]indole?

The IUPAC name of 5-[4-[4-fluoro-6-(6-pyren-1-yl-2-pyridinyl)-2-pyridinyl]phenyl]pyrido[3,2-b]indole (CID 58098991) is 5-[4-[4-fluoro-6-(6-pyren-1-yl-2-pyridinyl)-2-pyridinyl]phenyl]pyrido[3,2-b]indole.

What is the SMILES notation for 5-[4-[4-fluoro-6-(6-pyren-1-yl-2-pyridinyl)-2-pyridinyl]phenyl]pyrido[3,2-b]indole?

The canonical SMILES for 5-[4-[4-fluoro-6-(6-pyren-1-yl-2-pyridinyl)-2-pyridinyl]phenyl]pyrido[3,2-b]indole is Fc1cc(-c2ccc(-n3c4ccccc4c4ncccc43)cc2)nc(-c2cccc(-c3ccc4ccc5cccc6ccc3c4c56)n2)c1.

What is the InChIKey of 5-[4-[4-fluoro-6-(6-pyren-1-yl-2-pyridinyl)-2-pyridinyl]phenyl]pyrido[3,2-b]indole?

The InChIKey is LBFATEQGWKDQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25FN4/c44-30-24-37(26-15-19-31(20-16-26)48-39-11-2-1-8-34(39)43-40(48)12-5-23-45-43)47-38(25-30)36-10-4-9-35(46-36)32-21-17-29-14-13-27-6-3-7-28-18-22-33(32)42(29)41(27)28/h1-25H.

What are the key properties of 5-[4-[4-fluoro-6-(6-pyren-1-yl-2-pyridinyl)-2-pyridinyl]phenyl]pyrido[3,2-b]indole?

5-[4-[4-fluoro-6-(6-pyren-1-yl-2-pyridinyl)-2-pyridinyl]phenyl]pyrido[3,2-b]indole has a molecular weight of 616.70 g/mol, XLogP of 11.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-fluoro-6-(6-pyren-1-yl-2-pyridinyl)-2-pyridinyl]phenyl]pyrido[3,2-b]indole is sourced from PubChem (CID 58098991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).