5-[3-[(7E)-4-dibenzothiophen-4-yl-5-methyl-2-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-4-yl]benzo[b]carbazole

C57H37N3OS — CID 166700225

About 5-[3-[(7E)-4-dibenzothiophen-4-yl-5-methyl-2-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-4-yl]benzo[b]carbazole

5-[3-[(7E)-4-dibenzothiophen-4-yl-5-methyl-2-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-4-yl]benzo[b]carbazole (PubChem CID 166700225) has the molecular formula C57H37N3OS and a molecular weight of 812.01 g/mol. Its IUPAC name is 5-[3-[(7E)-4-dibenzothiophen-4-yl-5-methyl-2-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-4-yl]benzo[b]carbazole.

Molecular Properties

• Compound Name: 5-[3-[(7E)-4-dibenzothiophen-4-yl-5-methyl-2-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-4-yl]benzo[b]carbazole
• PubChem CID: 166700225
• Molecular Formula: C57H37N3OS
• Molecular Weight: 812.01 g/mol
• Exact Mass: 811.27
• IUPAC Name: 5-[3-[(7E)-4-dibenzothiophen-4-yl-5-methyl-2-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-4-yl]benzo[b]carbazole
• SMILES: CC1C/C=C(c2ccc3c(oc4ccccc43)c2-n2c3ccccc3c3cc4ccccc4cc32)\N=C(c2ccc3ccccc3c2)/N=C\1c1cccc2c1sc1ccccc12
• InChI: InChI=1S/C57H37N3OS/c1-34-25-30-48(58-57(39-27-26-35-13-2-3-14-36(35)31-39)59-53(34)46-21-12-20-44-42-19-8-11-24-52(42)62-56(44)46)45-29-28-43-41-18-7-10-23-51(41)61-55(43)54(45)60-49-22-9-6-17-40(49)47-32-37-15-4-5-16-38(37)33-50(47)60/h2-24,26-34H,25H2,1H3/b48-30-,58-57-,59-53+
• InChIKey: DPDVLVSWOVXXDB-NZZVEPJFSA-N
• XLogP: 15.67
• TPSA: 42.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.01
LogP ≤ 5	15.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(7E)-4-dibenzothiophen-4-yl-5-methyl-2-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-4-yl]benzo[b]carbazole?

The IUPAC name of 5-[3-[(7E)-4-dibenzothiophen-4-yl-5-methyl-2-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-4-yl]benzo[b]carbazole (CID 166700225) is 5-[3-[(7E)-4-dibenzothiophen-4-yl-5-methyl-2-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-4-yl]benzo[b]carbazole.

What is the SMILES notation for 5-[3-[(7E)-4-dibenzothiophen-4-yl-5-methyl-2-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-4-yl]benzo[b]carbazole?

The canonical SMILES for 5-[3-[(7E)-4-dibenzothiophen-4-yl-5-methyl-2-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-4-yl]benzo[b]carbazole is CC1C/C=C(c2ccc3c(oc4ccccc43)c2-n2c3ccccc3c3cc4ccccc4cc32)\N=C(c2ccc3ccccc3c2)/N=C\1c1cccc2c1sc1ccccc12.

What is the InChIKey of 5-[3-[(7E)-4-dibenzothiophen-4-yl-5-methyl-2-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-4-yl]benzo[b]carbazole?

The InChIKey is DPDVLVSWOVXXDB-NZZVEPJFSA-N. The full InChI is InChI=1S/C57H37N3OS/c1-34-25-30-48(58-57(39-27-26-35-13-2-3-14-36(35)31-39)59-53(34)46-21-12-20-44-42-19-8-11-24-52(42)62-56(44)46)45-29-28-43-41-18-7-10-23-51(41)61-55(43)54(45)60-49-22-9-6-17-40(49)47-32-37-15-4-5-16-38(37)33-50(47)60/h2-24,26-34H,25H2,1H3/b48-30-,58-57-,59-53+.

What are the key properties of 5-[3-[(7E)-4-dibenzothiophen-4-yl-5-methyl-2-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-4-yl]benzo[b]carbazole?

5-[3-[(7E)-4-dibenzothiophen-4-yl-5-methyl-2-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-4-yl]benzo[b]carbazole has a molecular weight of 812.01 g/mol, XLogP of 15.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(7E)-4-dibenzothiophen-4-yl-5-methyl-2-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-4-yl]benzo[b]carbazole is sourced from PubChem (CID 166700225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).