5-[3-[2-[4-[2-(3,5-diphenyl-1,2,4-triazol-4-yl)carbazol-9-yl]phenyl]phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole

C62H39N5O — CID 146227294

About 5-[3-[2-[4-[2-(3,5-diphenyl-1,2,4-triazol-4-yl)carbazol-9-yl]phenyl]phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole

5-[3-[2-[4-[2-(3,5-diphenyl-1,2,4-triazol-4-yl)carbazol-9-yl]phenyl]phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole (PubChem CID 146227294) has the molecular formula C62H39N5O and a molecular weight of 870.03 g/mol. Its IUPAC name is 5-[3-[2-[4-[2-(3,5-diphenyl-1,2,4-triazol-4-yl)carbazol-9-yl]phenyl]phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

• Compound Name: 5-[3-[2-[4-[2-(3,5-diphenyl-1,2,4-triazol-4-yl)carbazol-9-yl]phenyl]phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole
• PubChem CID: 146227294
• Molecular Formula: C62H39N5O
• Molecular Weight: 870.03 g/mol
• Exact Mass: 869.32
• IUPAC Name: 5-[3-[2-[4-[2-(3,5-diphenyl-1,2,4-triazol-4-yl)carbazol-9-yl]phenyl]phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole
• SMILES: c1ccc(-c2nnc(-c3ccccc3)n2-c2ccc3c4ccccc4n(-c4ccc(-c5ccccc5-c5cccc(-n6c7ccccc7c7c8oc9ccccc9c8ccc76)c5)cc4)c3c2)cc1
• InChI: InChI=1S/C62H39N5O/c1-3-16-41(17-4-1)61-63-64-62(42-18-5-2-6-19-42)67(61)46-34-35-50-49-24-9-12-27-54(49)65(57(50)39-46)44-32-30-40(31-33-44)47-22-7-8-23-48(47)43-20-15-21-45(38-43)66-55-28-13-10-26-53(55)59-56(66)37-36-52-51-25-11-14-29-58(51)68-60(52)59/h1-39H
• InChIKey: AXEGUCJEMKCLIY-UHFFFAOYSA-N
• XLogP: 16.03
• TPSA: 53.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.03
LogP ≤ 5	16.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[4-[2-(3,5-diphenyl-1,2,4-triazol-4-yl)carbazol-9-yl]phenyl]phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole?

The IUPAC name of 5-[3-[2-[4-[2-(3,5-diphenyl-1,2,4-triazol-4-yl)carbazol-9-yl]phenyl]phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole (CID 146227294) is 5-[3-[2-[4-[2-(3,5-diphenyl-1,2,4-triazol-4-yl)carbazol-9-yl]phenyl]phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole.

What is the SMILES notation for 5-[3-[2-[4-[2-(3,5-diphenyl-1,2,4-triazol-4-yl)carbazol-9-yl]phenyl]phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole?

The canonical SMILES for 5-[3-[2-[4-[2-(3,5-diphenyl-1,2,4-triazol-4-yl)carbazol-9-yl]phenyl]phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole is c1ccc(-c2nnc(-c3ccccc3)n2-c2ccc3c4ccccc4n(-c4ccc(-c5ccccc5-c5cccc(-n6c7ccccc7c7c8oc9ccccc9c8ccc76)c5)cc4)c3c2)cc1.

What is the InChIKey of 5-[3-[2-[4-[2-(3,5-diphenyl-1,2,4-triazol-4-yl)carbazol-9-yl]phenyl]phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole?

The InChIKey is AXEGUCJEMKCLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H39N5O/c1-3-16-41(17-4-1)61-63-64-62(42-18-5-2-6-19-42)67(61)46-34-35-50-49-24-9-12-27-54(49)65(57(50)39-46)44-32-30-40(31-33-44)47-22-7-8-23-48(47)43-20-15-21-45(38-43)66-55-28-13-10-26-53(55)59-56(66)37-36-52-51-25-11-14-29-58(51)68-60(52)59/h1-39H.

What are the key properties of 5-[3-[2-[4-[2-(3,5-diphenyl-1,2,4-triazol-4-yl)carbazol-9-yl]phenyl]phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole?

5-[3-[2-[4-[2-(3,5-diphenyl-1,2,4-triazol-4-yl)carbazol-9-yl]phenyl]phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole has a molecular weight of 870.03 g/mol, XLogP of 16.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-[4-[2-(3,5-diphenyl-1,2,4-triazol-4-yl)carbazol-9-yl]phenyl]phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 146227294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).