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

C61H39N5 — CID 155450759

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

5-[2-(4-phenylphenyl)-4-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole (PubChem CID 155450759) has the molecular formula C61H39N5 and a molecular weight of 842.02 g/mol. Its IUPAC name is 5-[2-(4-phenylphenyl)-4-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole.

Molecular Properties

• Compound Name: 5-[2-(4-phenylphenyl)-4-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
• PubChem CID: 155450759
• Molecular Formula: C61H39N5
• Molecular Weight: 842.02 g/mol
• Exact Mass: 841.32
• IUPAC Name: 5-[2-(4-phenylphenyl)-4-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
• SMILES: c1ccc(-c2ccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)n4)ccc3-n3c4ccccc4c4cc5ccccc5cc43)cc2)cc1
• InChI: InChI=1S/C61H39N5/c1-4-16-40(17-5-1)41-28-30-42(31-29-41)51-37-46(32-34-56(51)66-55-27-15-13-25-50(55)53-36-44-20-10-11-21-45(44)39-58(53)66)60-62-59(43-18-6-2-7-19-43)63-61(64-60)47-33-35-57-52(38-47)49-24-12-14-26-54(49)65(57)48-22-8-3-9-23-48/h1-39H
• InChIKey: QPSDMPBZDYEODI-UHFFFAOYSA-N
• XLogP: 15.55
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.02
LogP ≤ 5	15.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[2-(4-phenylphenyl)-4-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole (CID 155450759) is 5-[2-(4-phenylphenyl)-4-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole.

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

The canonical SMILES for 5-[2-(4-phenylphenyl)-4-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole is c1ccc(-c2ccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)n4)ccc3-n3c4ccccc4c4cc5ccccc5cc43)cc2)cc1.

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

The InChIKey is QPSDMPBZDYEODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H39N5/c1-4-16-40(17-5-1)41-28-30-42(31-29-41)51-37-46(32-34-56(51)66-55-27-15-13-25-50(55)53-36-44-20-10-11-21-45(44)39-58(53)66)60-62-59(43-18-6-2-7-19-43)63-61(64-60)47-33-35-57-52(38-47)49-24-12-14-26-54(49)65(57)48-22-8-3-9-23-48/h1-39H.

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

5-[2-(4-phenylphenyl)-4-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole has a molecular weight of 842.02 g/mol, XLogP of 15.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-phenylphenyl)-4-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole is sourced from PubChem (CID 155450759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).