4-(3-dibenzofuran-4-ylphenyl)-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-phenylpyrimido[4,5-b]indole

C61H37N7O — CID 154010794

About 4-(3-dibenzofuran-4-ylphenyl)-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-phenylpyrimido[4,5-b]indole

4-(3-dibenzofuran-4-ylphenyl)-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-phenylpyrimido[4,5-b]indole (PubChem CID 154010794) has the molecular formula C61H37N7O and a molecular weight of 884.02 g/mol. Its IUPAC name is 4-(3-dibenzofuran-4-ylphenyl)-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-phenylpyrimido[4,5-b]indole.

Molecular Properties

• Compound Name: 4-(3-dibenzofuran-4-ylphenyl)-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-phenylpyrimido[4,5-b]indole
• PubChem CID: 154010794
• Molecular Formula: C61H37N7O
• Molecular Weight: 884.02 g/mol
• Exact Mass: 883.31
• IUPAC Name: 4-(3-dibenzofuran-4-ylphenyl)-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-phenylpyrimido[4,5-b]indole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5nc(-c6cccc(-c7cccc8c7oc7ccccc78)c6)c6c7ccccc7n(-c7ccccc7)c6n5)ccc43)n2)cc1
• InChI: InChI=1S/C61H37N7O/c1-4-18-38(19-5-1)57-63-58(39-20-6-2-7-21-39)66-61(65-57)68-50-31-13-10-26-45(50)49-37-42(34-35-52(49)68)59-62-55(54-48-28-11-14-32-51(48)67(60(54)64-59)43-24-8-3-9-25-43)41-23-16-22-40(36-41)44-29-17-30-47-46-27-12-15-33-53(46)69-56(44)47/h1-37H
• InChIKey: RTXBKKXQBJPSDN-UHFFFAOYSA-N
• XLogP: 15.09
• TPSA: 87.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.02
LogP ≤ 5	15.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzofuran-4-ylphenyl)-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-phenylpyrimido[4,5-b]indole?

The IUPAC name of 4-(3-dibenzofuran-4-ylphenyl)-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-phenylpyrimido[4,5-b]indole (CID 154010794) is 4-(3-dibenzofuran-4-ylphenyl)-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-phenylpyrimido[4,5-b]indole.

What is the SMILES notation for 4-(3-dibenzofuran-4-ylphenyl)-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-phenylpyrimido[4,5-b]indole?

The canonical SMILES for 4-(3-dibenzofuran-4-ylphenyl)-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-phenylpyrimido[4,5-b]indole is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5nc(-c6cccc(-c7cccc8c7oc7ccccc78)c6)c6c7ccccc7n(-c7ccccc7)c6n5)ccc43)n2)cc1.

What is the InChIKey of 4-(3-dibenzofuran-4-ylphenyl)-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-phenylpyrimido[4,5-b]indole?

The InChIKey is RTXBKKXQBJPSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37N7O/c1-4-18-38(19-5-1)57-63-58(39-20-6-2-7-21-39)66-61(65-57)68-50-31-13-10-26-45(50)49-37-42(34-35-52(49)68)59-62-55(54-48-28-11-14-32-51(48)67(60(54)64-59)43-24-8-3-9-25-43)41-23-16-22-40(36-41)44-29-17-30-47-46-27-12-15-33-53(46)69-56(44)47/h1-37H.

What are the key properties of 4-(3-dibenzofuran-4-ylphenyl)-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-phenylpyrimido[4,5-b]indole?

4-(3-dibenzofuran-4-ylphenyl)-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-phenylpyrimido[4,5-b]indole has a molecular weight of 884.02 g/mol, XLogP of 15.09, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-dibenzofuran-4-ylphenyl)-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-phenylpyrimido[4,5-b]indole is sourced from PubChem (CID 154010794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).