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

C61H39N5O — CID 166699531

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

5-[2-[2-(9-phenylcarbazol-2-yl)-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]dibenzofuran-4-yl]benzo[b]carbazole (PubChem CID 166699531) has the molecular formula C61H39N5O and a molecular weight of 858.02 g/mol. Its IUPAC name is 5-[2-[2-(9-phenylcarbazol-2-yl)-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]dibenzofuran-4-yl]benzo[b]carbazole.

Molecular Properties

• Compound Name: 5-[2-[2-(9-phenylcarbazol-2-yl)-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]dibenzofuran-4-yl]benzo[b]carbazole
• PubChem CID: 166699531
• Molecular Formula: C61H39N5O
• Molecular Weight: 858.02 g/mol
• Exact Mass: 857.32
• IUPAC Name: 5-[2-[2-(9-phenylcarbazol-2-yl)-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]dibenzofuran-4-yl]benzo[b]carbazole
• SMILES: c1ccc(-c2cccc(C3=NC(c4cc(-n5c6ccccc6c6cc7ccccc7cc65)c5oc6ccccc6c5c4)=NC(c4ccc5c6ccccc6n(-c6ccccc6)c5c4)N3)c2)cc1
• InChI: InChI=1S/C61H39N5O/c1-3-16-38(17-4-1)39-20-15-21-42(32-39)59-62-60(43-30-31-48-46-24-9-12-27-52(46)65(54(48)36-43)45-22-5-2-6-23-45)64-61(63-59)44-34-51-49-26-11-14-29-57(49)67-58(51)56(37-44)66-53-28-13-10-25-47(53)50-33-40-18-7-8-19-41(40)35-55(50)66/h1-37,60H,(H,62,63,64)
• InChIKey: WDNWVJCAVCJEDK-UHFFFAOYSA-N
• XLogP: 15.10
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.02
LogP ≤ 5	15.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[2-[2-(9-phenylcarbazol-2-yl)-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]dibenzofuran-4-yl]benzo[b]carbazole (CID 166699531) is 5-[2-[2-(9-phenylcarbazol-2-yl)-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]dibenzofuran-4-yl]benzo[b]carbazole.

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

The canonical SMILES for 5-[2-[2-(9-phenylcarbazol-2-yl)-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]dibenzofuran-4-yl]benzo[b]carbazole is c1ccc(-c2cccc(C3=NC(c4cc(-n5c6ccccc6c6cc7ccccc7cc65)c5oc6ccccc6c5c4)=NC(c4ccc5c6ccccc6n(-c6ccccc6)c5c4)N3)c2)cc1.

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

The InChIKey is WDNWVJCAVCJEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H39N5O/c1-3-16-38(17-4-1)39-20-15-21-42(32-39)59-62-60(43-30-31-48-46-24-9-12-27-52(46)65(54(48)36-43)45-22-5-2-6-23-45)64-61(63-59)44-34-51-49-26-11-14-29-57(49)67-58(51)56(37-44)66-53-28-13-10-25-47(53)50-33-40-18-7-8-19-41(40)35-55(50)66/h1-37,60H,(H,62,63,64).

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

5-[2-[2-(9-phenylcarbazol-2-yl)-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]dibenzofuran-4-yl]benzo[b]carbazole has a molecular weight of 858.02 g/mol, XLogP of 15.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-(9-phenylcarbazol-2-yl)-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]dibenzofuran-4-yl]benzo[b]carbazole is sourced from PubChem (CID 166699531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).