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

C62H36N10 — CID 146230655

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

8-[4-[6-[4,6-bis(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-quinolin-8-yl-1,3,5-triazin-2-yl]quinoline (PubChem CID 146230655) has the molecular formula C62H36N10 and a molecular weight of 921.04 g/mol. Its IUPAC name is 8-[4-[6-[4,6-bis(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-quinolin-8-yl-1,3,5-triazin-2-yl]quinoline.

Molecular Properties

• Compound Name: 8-[4-[6-[4,6-bis(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-quinolin-8-yl-1,3,5-triazin-2-yl]quinoline
• PubChem CID: 146230655
• Molecular Formula: C62H36N10
• Molecular Weight: 921.04 g/mol
• Exact Mass: 920.31
• IUPAC Name: 8-[4-[6-[4,6-bis(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-quinolin-8-yl-1,3,5-triazin-2-yl]quinoline
• SMILES: c1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccn5)c4)nc(-c4ccc5ccc6c(-c7nc(-c8cccc9cccnc89)nc(-c8cccc9cccnc89)n7)ccc7ccc4c5c76)n3)c2)nc1
• InChI: InChI=1S/C62H36N10/c1-3-31-63-51(21-1)41-13-5-15-43(35-41)57-67-58(44-16-6-14-42(36-44)52-22-2-4-32-64-52)69-59(68-57)47-29-25-37-24-28-46-48(30-26-38-23-27-45(47)53(37)54(38)46)60-70-61(49-19-7-11-39-17-9-33-65-55(39)49)72-62(71-60)50-20-8-12-40-18-10-34-66-56(40)50/h1-36H
• InChIKey: OBZVASXKKWULOQ-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-[6-[4,6-bis(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-quinolin-8-yl-1,3,5-triazin-2-yl]quinoline?

The IUPAC name of 8-[4-[6-[4,6-bis(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-quinolin-8-yl-1,3,5-triazin-2-yl]quinoline (CID 146230655) is 8-[4-[6-[4,6-bis(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-quinolin-8-yl-1,3,5-triazin-2-yl]quinoline.

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

The canonical SMILES for 8-[4-[6-[4,6-bis(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-quinolin-8-yl-1,3,5-triazin-2-yl]quinoline is c1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccn5)c4)nc(-c4ccc5ccc6c(-c7nc(-c8cccc9cccnc89)nc(-c8cccc9cccnc89)n7)ccc7ccc4c5c76)n3)c2)nc1.

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

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

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

8-[4-[6-[4,6-bis(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-quinolin-8-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-[6-[4,6-bis(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-quinolin-8-yl-1,3,5-triazin-2-yl]quinoline is sourced from PubChem (CID 146230655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).