8-[4-(3-pyridin-3-ylphenyl)-6-[6-[4-(3-pyridin-3-ylphenyl)-6-quinolin-8-yl-1,3,5-triazin-2-yl]pyren-1-yl]-1,3,5-triazin-2-yl]quinoline

C62H36N10 — CID 146230726

About 8-[4-(3-pyridin-3-ylphenyl)-6-[6-[4-(3-pyridin-3-ylphenyl)-6-quinolin-8-yl-1,3,5-triazin-2-yl]pyren-1-yl]-1,3,5-triazin-2-yl]quinoline

8-[4-(3-pyridin-3-ylphenyl)-6-[6-[4-(3-pyridin-3-ylphenyl)-6-quinolin-8-yl-1,3,5-triazin-2-yl]pyren-1-yl]-1,3,5-triazin-2-yl]quinoline (PubChem CID 146230726) has the molecular formula C62H36N10 and a molecular weight of 921.04 g/mol. Its IUPAC name is 8-[4-(3-pyridin-3-ylphenyl)-6-[6-[4-(3-pyridin-3-ylphenyl)-6-quinolin-8-yl-1,3,5-triazin-2-yl]pyren-1-yl]-1,3,5-triazin-2-yl]quinoline.

Molecular Properties

• Compound Name: 8-[4-(3-pyridin-3-ylphenyl)-6-[6-[4-(3-pyridin-3-ylphenyl)-6-quinolin-8-yl-1,3,5-triazin-2-yl]pyren-1-yl]-1,3,5-triazin-2-yl]quinoline
• PubChem CID: 146230726
• Molecular Formula: C62H36N10
• Molecular Weight: 921.04 g/mol
• Exact Mass: 920.31
• IUPAC Name: 8-[4-(3-pyridin-3-ylphenyl)-6-[6-[4-(3-pyridin-3-ylphenyl)-6-quinolin-8-yl-1,3,5-triazin-2-yl]pyren-1-yl]-1,3,5-triazin-2-yl]quinoline
• SMILES: c1cncc(-c2cccc(-c3nc(-c4ccc5ccc6c(-c7nc(-c8cccc(-c9cccnc9)c8)nc(-c8cccc9cccnc89)n7)ccc7ccc4c5c76)nc(-c4cccc5cccnc45)n3)c2)c1
• InChI: InChI=1S/C62H36N10/c1-11-41(45-17-5-29-63-35-45)33-43(13-1)57-67-59(71-61(69-57)51-19-3-9-39-15-7-31-65-55(39)51)49-27-23-37-22-26-48-50(28-24-38-21-25-47(49)53(37)54(38)48)60-68-58(44-14-2-12-42(34-44)46-18-6-30-64-36-46)70-62(72-60)52-20-4-10-40-16-8-32-66-56(40)52/h1-36H
• InChIKey: TVPAJPGAFRONRD-UHFFFAOYSA-N
• XLogP: 14.18
• TPSA: 128.90 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.04
LogP ≤ 5	14.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[4-(3-pyridin-3-ylphenyl)-6-[6-[4-(3-pyridin-3-ylphenyl)-6-quinolin-8-yl-1,3,5-triazin-2-yl]pyren-1-yl]-1,3,5-triazin-2-yl]quinoline?

The IUPAC name of 8-[4-(3-pyridin-3-ylphenyl)-6-[6-[4-(3-pyridin-3-ylphenyl)-6-quinolin-8-yl-1,3,5-triazin-2-yl]pyren-1-yl]-1,3,5-triazin-2-yl]quinoline (CID 146230726) is 8-[4-(3-pyridin-3-ylphenyl)-6-[6-[4-(3-pyridin-3-ylphenyl)-6-quinolin-8-yl-1,3,5-triazin-2-yl]pyren-1-yl]-1,3,5-triazin-2-yl]quinoline.

What is the SMILES notation for 8-[4-(3-pyridin-3-ylphenyl)-6-[6-[4-(3-pyridin-3-ylphenyl)-6-quinolin-8-yl-1,3,5-triazin-2-yl]pyren-1-yl]-1,3,5-triazin-2-yl]quinoline?

The canonical SMILES for 8-[4-(3-pyridin-3-ylphenyl)-6-[6-[4-(3-pyridin-3-ylphenyl)-6-quinolin-8-yl-1,3,5-triazin-2-yl]pyren-1-yl]-1,3,5-triazin-2-yl]quinoline is c1cncc(-c2cccc(-c3nc(-c4ccc5ccc6c(-c7nc(-c8cccc(-c9cccnc9)c8)nc(-c8cccc9cccnc89)n7)ccc7ccc4c5c76)nc(-c4cccc5cccnc45)n3)c2)c1.

What is the InChIKey of 8-[4-(3-pyridin-3-ylphenyl)-6-[6-[4-(3-pyridin-3-ylphenyl)-6-quinolin-8-yl-1,3,5-triazin-2-yl]pyren-1-yl]-1,3,5-triazin-2-yl]quinoline?

The InChIKey is TVPAJPGAFRONRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H36N10/c1-11-41(45-17-5-29-63-35-45)33-43(13-1)57-67-59(71-61(69-57)51-19-3-9-39-15-7-31-65-55(39)51)49-27-23-37-22-26-48-50(28-24-38-21-25-47(49)53(37)54(38)48)60-68-58(44-14-2-12-42(34-44)46-18-6-30-64-36-46)70-62(72-60)52-20-4-10-40-16-8-32-66-56(40)52/h1-36H.

What are the key properties of 8-[4-(3-pyridin-3-ylphenyl)-6-[6-[4-(3-pyridin-3-ylphenyl)-6-quinolin-8-yl-1,3,5-triazin-2-yl]pyren-1-yl]-1,3,5-triazin-2-yl]quinoline?

8-[4-(3-pyridin-3-ylphenyl)-6-[6-[4-(3-pyridin-3-ylphenyl)-6-quinolin-8-yl-1,3,5-triazin-2-yl]pyren-1-yl]-1,3,5-triazin-2-yl]quinoline has a molecular weight of 921.04 g/mol, XLogP of 14.18, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(3-pyridin-3-ylphenyl)-6-[6-[4-(3-pyridin-3-ylphenyl)-6-quinolin-8-yl-1,3,5-triazin-2-yl]pyren-1-yl]-1,3,5-triazin-2-yl]quinoline is sourced from PubChem (CID 146230726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).