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

C62H36N10 — CID 146230728

About 8-[4-[6-[4,6-bis(4-pyridin-4-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(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-quinolin-8-yl-1,3,5-triazin-2-yl]quinoline (PubChem CID 146230728) has the molecular formula C62H36N10 and a molecular weight of 921.04 g/mol. Its IUPAC name is 8-[4-[6-[4,6-bis(4-pyridin-4-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(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-quinolin-8-yl-1,3,5-triazin-2-yl]quinoline
• PubChem CID: 146230728
• Molecular Formula: C62H36N10
• Molecular Weight: 921.04 g/mol
• Exact Mass: 920.31
• IUPAC Name: 8-[4-[6-[4,6-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-quinolin-8-yl-1,3,5-triazin-2-yl]quinoline
• SMILES: c1cnc2c(-c3nc(-c4ccc5ccc6c(-c7nc(-c8ccc(-c9ccncc9)cc8)nc(-c8ccc(-c9ccncc9)cc8)n7)ccc7ccc4c5c76)nc(-c4cccc5cccnc45)n3)cccc2c1
• InChI: InChI=1S/C62H36N10/c1-5-43-7-3-31-65-55(43)51(9-1)61-70-60(71-62(72-61)52-10-2-6-44-8-4-32-66-56(44)52)50-26-22-42-19-23-47-49(25-21-41-20-24-48(50)54(42)53(41)47)59-68-57(45-15-11-37(12-16-45)39-27-33-63-34-28-39)67-58(69-59)46-17-13-38(14-18-46)40-29-35-64-36-30-40/h1-36H
• InChIKey: UPPHGQYUMNJBPK-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(4-pyridin-4-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(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-quinolin-8-yl-1,3,5-triazin-2-yl]quinoline (CID 146230728) is 8-[4-[6-[4,6-bis(4-pyridin-4-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(4-pyridin-4-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(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-quinolin-8-yl-1,3,5-triazin-2-yl]quinoline is c1cnc2c(-c3nc(-c4ccc5ccc6c(-c7nc(-c8ccc(-c9ccncc9)cc8)nc(-c8ccc(-c9ccncc9)cc8)n7)ccc7ccc4c5c76)nc(-c4cccc5cccnc45)n3)cccc2c1.

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

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

What are the key properties of 8-[4-[6-[4,6-bis(4-pyridin-4-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(4-pyridin-4-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(4-pyridin-4-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 146230728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).