3-[9-(4-dibenzofuran-3-yl-5-methyl-8-phenyl-4,5,6,7-tetrahydro-1,3-diazocin-2-yl)dibenzofuran-2-yl]-9-phenylcarbazole

C55H39N3O2 — CID 168933347

About 3-[9-(4-dibenzofuran-3-yl-5-methyl-8-phenyl-4,5,6,7-tetrahydro-1,3-diazocin-2-yl)dibenzofuran-2-yl]-9-phenylcarbazole

3-[9-(4-dibenzofuran-3-yl-5-methyl-8-phenyl-4,5,6,7-tetrahydro-1,3-diazocin-2-yl)dibenzofuran-2-yl]-9-phenylcarbazole (PubChem CID 168933347) has the molecular formula C55H39N3O2 and a molecular weight of 773.94 g/mol. Its IUPAC name is 3-[9-(4-dibenzofuran-3-yl-5-methyl-8-phenyl-4,5,6,7-tetrahydro-1,3-diazocin-2-yl)dibenzofuran-2-yl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-[9-(4-dibenzofuran-3-yl-5-methyl-8-phenyl-4,5,6,7-tetrahydro-1,3-diazocin-2-yl)dibenzofuran-2-yl]-9-phenylcarbazole
• PubChem CID: 168933347
• Molecular Formula: C55H39N3O2
• Molecular Weight: 773.94 g/mol
• Exact Mass: 773.30
• IUPAC Name: 3-[9-(4-dibenzofuran-3-yl-5-methyl-8-phenyl-4,5,6,7-tetrahydro-1,3-diazocin-2-yl)dibenzofuran-2-yl]-9-phenylcarbazole
• SMILES: CC1CC/C(c2ccccc2)=N\C(c2cccc3oc4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4c23)=N/C1c1ccc2c(c1)oc1ccccc12
• InChI: InChI=1S/C55H39N3O2/c1-34-23-28-46(35-13-4-2-5-14-35)56-55(57-54(34)38-24-27-42-41-18-9-11-21-49(41)60-52(42)33-38)43-19-12-22-51-53(43)45-32-37(26-30-50(45)59-51)36-25-29-48-44(31-36)40-17-8-10-20-47(40)58(48)39-15-6-3-7-16-39/h2-22,24-27,29-34,54H,23,28H2,1H3/b56-46+,57-55-
• InChIKey: VTPBCXFYHVDTDX-KHGSOOECSA-N
• XLogP: 14.66
• TPSA: 55.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.94
LogP ≤ 5	14.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[9-(4-dibenzofuran-3-yl-5-methyl-8-phenyl-4,5,6,7-tetrahydro-1,3-diazocin-2-yl)dibenzofuran-2-yl]-9-phenylcarbazole?

The IUPAC name of 3-[9-(4-dibenzofuran-3-yl-5-methyl-8-phenyl-4,5,6,7-tetrahydro-1,3-diazocin-2-yl)dibenzofuran-2-yl]-9-phenylcarbazole (CID 168933347) is 3-[9-(4-dibenzofuran-3-yl-5-methyl-8-phenyl-4,5,6,7-tetrahydro-1,3-diazocin-2-yl)dibenzofuran-2-yl]-9-phenylcarbazole.

What is the SMILES notation for 3-[9-(4-dibenzofuran-3-yl-5-methyl-8-phenyl-4,5,6,7-tetrahydro-1,3-diazocin-2-yl)dibenzofuran-2-yl]-9-phenylcarbazole?

The canonical SMILES for 3-[9-(4-dibenzofuran-3-yl-5-methyl-8-phenyl-4,5,6,7-tetrahydro-1,3-diazocin-2-yl)dibenzofuran-2-yl]-9-phenylcarbazole is CC1CC/C(c2ccccc2)=N\C(c2cccc3oc4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4c23)=N/C1c1ccc2c(c1)oc1ccccc12.

What is the InChIKey of 3-[9-(4-dibenzofuran-3-yl-5-methyl-8-phenyl-4,5,6,7-tetrahydro-1,3-diazocin-2-yl)dibenzofuran-2-yl]-9-phenylcarbazole?

The InChIKey is VTPBCXFYHVDTDX-KHGSOOECSA-N. The full InChI is InChI=1S/C55H39N3O2/c1-34-23-28-46(35-13-4-2-5-14-35)56-55(57-54(34)38-24-27-42-41-18-9-11-21-49(41)60-52(42)33-38)43-19-12-22-51-53(43)45-32-37(26-30-50(45)59-51)36-25-29-48-44(31-36)40-17-8-10-20-47(40)58(48)39-15-6-3-7-16-39/h2-22,24-27,29-34,54H,23,28H2,1H3/b56-46+,57-55-.

What are the key properties of 3-[9-(4-dibenzofuran-3-yl-5-methyl-8-phenyl-4,5,6,7-tetrahydro-1,3-diazocin-2-yl)dibenzofuran-2-yl]-9-phenylcarbazole?

3-[9-(4-dibenzofuran-3-yl-5-methyl-8-phenyl-4,5,6,7-tetrahydro-1,3-diazocin-2-yl)dibenzofuran-2-yl]-9-phenylcarbazole has a molecular weight of 773.94 g/mol, XLogP of 14.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-(4-dibenzofuran-3-yl-5-methyl-8-phenyl-4,5,6,7-tetrahydro-1,3-diazocin-2-yl)dibenzofuran-2-yl]-9-phenylcarbazole is sourced from PubChem (CID 168933347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).