5-[4-[6-[4,6-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-quinoxalin-5-yl-1,3,5-triazin-2-yl]quinoxaline

C60H34N12 — CID 146230735

About 5-[4-[6-[4,6-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-quinoxalin-5-yl-1,3,5-triazin-2-yl]quinoxaline

5-[4-[6-[4,6-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-quinoxalin-5-yl-1,3,5-triazin-2-yl]quinoxaline (PubChem CID 146230735) has the molecular formula C60H34N12 and a molecular weight of 923.02 g/mol. Its IUPAC name is 5-[4-[6-[4,6-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-quinoxalin-5-yl-1,3,5-triazin-2-yl]quinoxaline.

Molecular Properties

• Compound Name: 5-[4-[6-[4,6-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-quinoxalin-5-yl-1,3,5-triazin-2-yl]quinoxaline
• PubChem CID: 146230735
• Molecular Formula: C60H34N12
• Molecular Weight: 923.02 g/mol
• Exact Mass: 922.30
• IUPAC Name: 5-[4-[6-[4,6-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-quinoxalin-5-yl-1,3,5-triazin-2-yl]quinoxaline
• SMILES: c1cc(-c2nc(-c3ccc4ccc5c(-c6nc(-c7ccc(-c8ccncc8)cc7)nc(-c7ccc(-c8ccncc8)cc7)n6)ccc6ccc3c4c65)nc(-c3cccc4nccnc34)n2)c2nccnc2c1
• InChI: InChI=1S/C60H34N12/c1-3-47(53-49(5-1)63-31-33-65-53)59-70-58(71-60(72-59)48-4-2-6-50-54(48)66-34-32-64-50)46-22-18-40-15-19-43-45(21-17-39-16-20-44(46)52(40)51(39)43)57-68-55(41-11-7-35(8-12-41)37-23-27-61-28-24-37)67-56(69-57)42-13-9-36(10-14-42)38-25-29-62-30-26-38/h1-34H
• InChIKey: XVQAICUKLODBCM-UHFFFAOYSA-N
• XLogP: 12.97
• TPSA: 154.68 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.02
LogP ≤ 5	12.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-[6-[4,6-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-quinoxalin-5-yl-1,3,5-triazin-2-yl]quinoxaline?

The IUPAC name of 5-[4-[6-[4,6-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-quinoxalin-5-yl-1,3,5-triazin-2-yl]quinoxaline (CID 146230735) is 5-[4-[6-[4,6-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-quinoxalin-5-yl-1,3,5-triazin-2-yl]quinoxaline.

What is the SMILES notation for 5-[4-[6-[4,6-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-quinoxalin-5-yl-1,3,5-triazin-2-yl]quinoxaline?

The canonical SMILES for 5-[4-[6-[4,6-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-quinoxalin-5-yl-1,3,5-triazin-2-yl]quinoxaline is c1cc(-c2nc(-c3ccc4ccc5c(-c6nc(-c7ccc(-c8ccncc8)cc7)nc(-c7ccc(-c8ccncc8)cc7)n6)ccc6ccc3c4c65)nc(-c3cccc4nccnc34)n2)c2nccnc2c1.

What is the InChIKey of 5-[4-[6-[4,6-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-quinoxalin-5-yl-1,3,5-triazin-2-yl]quinoxaline?

The InChIKey is XVQAICUKLODBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H34N12/c1-3-47(53-49(5-1)63-31-33-65-53)59-70-58(71-60(72-59)48-4-2-6-50-54(48)66-34-32-64-50)46-22-18-40-15-19-43-45(21-17-39-16-20-44(46)52(40)51(39)43)57-68-55(41-11-7-35(8-12-41)37-23-27-61-28-24-37)67-56(69-57)42-13-9-36(10-14-42)38-25-29-62-30-26-38/h1-34H.

What are the key properties of 5-[4-[6-[4,6-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-quinoxalin-5-yl-1,3,5-triazin-2-yl]quinoxaline?

5-[4-[6-[4,6-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-quinoxalin-5-yl-1,3,5-triazin-2-yl]quinoxaline has a molecular weight of 923.02 g/mol, XLogP of 12.97, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[6-[4,6-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-quinoxalin-5-yl-1,3,5-triazin-2-yl]quinoxaline is sourced from PubChem (CID 146230735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).