9-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenoxy]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylcarbazole

C54H35N7O — CID 155050331

About 9-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenoxy]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylcarbazole

9-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenoxy]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylcarbazole (PubChem CID 155050331) has the molecular formula C54H35N7O and a molecular weight of 797.92 g/mol. Its IUPAC name is 9-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenoxy]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylcarbazole.

Molecular Properties

• Compound Name: 9-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenoxy]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylcarbazole
• PubChem CID: 155050331
• Molecular Formula: C54H35N7O
• Molecular Weight: 797.92 g/mol
• Exact Mass: 797.29
• IUPAC Name: 9-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenoxy]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylcarbazole
• SMILES: c1ccc(-c2ccc3c4ccccc4n(-c4nc(-c5ccccc5)nc(-c5ccc(Oc6cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6)cc5)n4)c3c2)cc1
• InChI: InChI=1S/C54H35N7O/c1-5-16-36(17-6-1)41-30-33-46-45-26-13-14-27-47(45)61(48(46)35-41)54-59-51(39-22-11-4-12-23-39)58-52(60-54)40-28-31-43(32-29-40)62-44-25-15-24-42(34-44)53-56-49(37-18-7-2-8-19-37)55-50(57-53)38-20-9-3-10-21-38/h1-35H
• InChIKey: YAQKXHVAAUMCMI-UHFFFAOYSA-N
• XLogP: 12.95
• TPSA: 91.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.92
LogP ≤ 5	12.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenoxy]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylcarbazole?

The IUPAC name of 9-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenoxy]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylcarbazole (CID 155050331) is 9-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenoxy]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylcarbazole.

What is the SMILES notation for 9-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenoxy]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylcarbazole?

The canonical SMILES for 9-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenoxy]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylcarbazole is c1ccc(-c2ccc3c4ccccc4n(-c4nc(-c5ccccc5)nc(-c5ccc(Oc6cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6)cc5)n4)c3c2)cc1.

What is the InChIKey of 9-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenoxy]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylcarbazole?

The InChIKey is YAQKXHVAAUMCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N7O/c1-5-16-36(17-6-1)41-30-33-46-45-26-13-14-27-47(45)61(48(46)35-41)54-59-51(39-22-11-4-12-23-39)58-52(60-54)40-28-31-43(32-29-40)62-44-25-15-24-42(34-44)53-56-49(37-18-7-2-8-19-37)55-50(57-53)38-20-9-3-10-21-38/h1-35H.

What are the key properties of 9-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenoxy]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylcarbazole?

9-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenoxy]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylcarbazole has a molecular weight of 797.92 g/mol, XLogP of 12.95, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenoxy]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylcarbazole is sourced from PubChem (CID 155050331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).