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

C62H36N10 — CID 146230730

About 8-[4-[6-[4,6-bis(4-pyridin-3-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-3-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-quinolin-8-yl-1,3,5-triazin-2-yl]quinoline (PubChem CID 146230730) 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-3-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-3-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-quinolin-8-yl-1,3,5-triazin-2-yl]quinoline
• PubChem CID: 146230730
• Molecular Formula: C62H36N10
• Molecular Weight: 921.04 g/mol
• Exact Mass: 920.31
• IUPAC Name: 8-[4-[6-[4,6-bis(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-quinolin-8-yl-1,3,5-triazin-2-yl]quinoline
• SMILES: c1cncc(-c2ccc(-c3nc(-c4ccc(-c5cccnc5)cc4)nc(-c4ccc5ccc6c(-c7nc(-c8cccc9cccnc89)nc(-c8cccc9cccnc89)n7)ccc7ccc4c5c76)n3)cc2)c1
• InChI: InChI=1S/C62H36N10/c1-7-41-9-5-33-65-55(41)51(13-1)61-70-60(71-62(72-61)52-14-2-8-42-10-6-34-66-56(42)52)50-30-26-40-23-27-47-49(29-25-39-24-28-48(50)54(40)53(39)47)59-68-57(43-19-15-37(16-20-43)45-11-3-31-63-35-45)67-58(69-59)44-21-17-38(18-22-44)46-12-4-32-64-36-46/h1-36H
• InChIKey: MLVIRJUYPIHJQV-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-3-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-3-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-quinolin-8-yl-1,3,5-triazin-2-yl]quinoline (CID 146230730) is 8-[4-[6-[4,6-bis(4-pyridin-3-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-3-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-3-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-quinolin-8-yl-1,3,5-triazin-2-yl]quinoline is c1cncc(-c2ccc(-c3nc(-c4ccc(-c5cccnc5)cc4)nc(-c4ccc5ccc6c(-c7nc(-c8cccc9cccnc89)nc(-c8cccc9cccnc89)n7)ccc7ccc4c5c76)n3)cc2)c1.

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

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

What are the key properties of 8-[4-[6-[4,6-bis(4-pyridin-3-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-3-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-3-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 146230730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).