5-[3-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole

C49H31N5 — CID 146621946

About 5-[3-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole

5-[3-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole (PubChem CID 146621946) has the molecular formula C49H31N5 and a molecular weight of 689.82 g/mol. Its IUPAC name is 5-[3-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole.

Molecular Properties

• Compound Name: 5-[3-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
• PubChem CID: 146621946
• Molecular Formula: C49H31N5
• Molecular Weight: 689.82 g/mol
• Exact Mass: 689.26
• IUPAC Name: 5-[3-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
• SMILES: c1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5cc6ccccc6cc54)c3)nc(-c3cccc4c3c3ccccc3n4-c3ccccc3)n2)cc1
• InChI: InChI=1S/C49H31N5/c1-3-15-32(16-4-1)47-50-48(52-49(51-47)40-25-14-28-44-46(40)39-24-10-12-27-43(39)53(44)36-20-5-2-6-21-36)35-19-13-22-37(29-35)54-42-26-11-9-23-38(42)41-30-33-17-7-8-18-34(33)31-45(41)54/h1-31H
• InChIKey: XDLHRKGQFFQCTJ-UHFFFAOYSA-N
• XLogP: 12.22
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.82
LogP ≤ 5	12.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole?

The IUPAC name of 5-[3-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole (CID 146621946) is 5-[3-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole.

What is the SMILES notation for 5-[3-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole?

The canonical SMILES for 5-[3-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole is c1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5cc6ccccc6cc54)c3)nc(-c3cccc4c3c3ccccc3n4-c3ccccc3)n2)cc1.

What is the InChIKey of 5-[3-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole?

The InChIKey is XDLHRKGQFFQCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N5/c1-3-15-32(16-4-1)47-50-48(52-49(51-47)40-25-14-28-44-46(40)39-24-10-12-27-43(39)53(44)36-20-5-2-6-21-36)35-19-13-22-37(29-35)54-42-26-11-9-23-38(42)41-30-33-17-7-8-18-34(33)31-45(41)54/h1-31H.

What are the key properties of 5-[3-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole?

5-[3-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole has a molecular weight of 689.82 g/mol, XLogP of 12.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole is sourced from PubChem (CID 146621946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).