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

C61H39N5O — CID 166699587

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

5-[1-[4-(9-phenylcarbazol-3-yl)-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]benzo[b]carbazole (PubChem CID 166699587) has the molecular formula C61H39N5O and a molecular weight of 858.02 g/mol. Its IUPAC name is 5-[1-[4-(9-phenylcarbazol-3-yl)-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]benzo[b]carbazole.

Molecular Properties

• Compound Name: 5-[1-[4-(9-phenylcarbazol-3-yl)-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]benzo[b]carbazole
• PubChem CID: 166699587
• Molecular Formula: C61H39N5O
• Molecular Weight: 858.02 g/mol
• Exact Mass: 857.32
• IUPAC Name: 5-[1-[4-(9-phenylcarbazol-3-yl)-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]benzo[b]carbazole
• SMILES: c1ccc(-c2ccc(C3N=C(c4ccc5c(c4)c4ccccc4n5-c4ccccc4)N=C(c4cc(-n5c6ccccc6c6cc7ccccc7cc65)cc5oc6ccccc6c45)N3)cc2)cc1
• InChI: InChI=1S/C61H39N5O/c1-3-15-38(16-4-1)39-27-29-40(30-28-39)59-62-60(43-31-32-54-49(34-43)46-21-9-12-24-52(46)65(54)44-19-5-2-6-20-44)64-61(63-59)51-36-45(37-57-58(51)48-23-11-14-26-56(48)67-57)66-53-25-13-10-22-47(53)50-33-41-17-7-8-18-42(41)35-55(50)66/h1-37,59H,(H,62,63,64)
• InChIKey: TVJOVYZHJHMNED-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-[1-[4-(9-phenylcarbazol-3-yl)-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]benzo[b]carbazole?

The IUPAC name of 5-[1-[4-(9-phenylcarbazol-3-yl)-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]benzo[b]carbazole (CID 166699587) is 5-[1-[4-(9-phenylcarbazol-3-yl)-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]benzo[b]carbazole.

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

The canonical SMILES for 5-[1-[4-(9-phenylcarbazol-3-yl)-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]benzo[b]carbazole is c1ccc(-c2ccc(C3N=C(c4ccc5c(c4)c4ccccc4n5-c4ccccc4)N=C(c4cc(-n5c6ccccc6c6cc7ccccc7cc65)cc5oc6ccccc6c45)N3)cc2)cc1.

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

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

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

5-[1-[4-(9-phenylcarbazol-3-yl)-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-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-[1-[4-(9-phenylcarbazol-3-yl)-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]benzo[b]carbazole is sourced from PubChem (CID 166699587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).