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

C53H39N3OS — CID 174004516

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

5-[4-(4-dibenzothiophen-3-yl-7-methyl-2-phenyl-1,2,5,6,7,8-hexahydro-1,3-diazocin-8-yl)dibenzofuran-2-yl]benzo[b]carbazole (PubChem CID 174004516) has the molecular formula C53H39N3OS and a molecular weight of 765.98 g/mol. Its IUPAC name is 5-[4-(4-dibenzothiophen-3-yl-7-methyl-2-phenyl-1,2,5,6,7,8-hexahydro-1,3-diazocin-8-yl)dibenzofuran-2-yl]benzo[b]carbazole.

Molecular Properties

• Compound Name: 5-[4-(4-dibenzothiophen-3-yl-7-methyl-2-phenyl-1,2,5,6,7,8-hexahydro-1,3-diazocin-8-yl)dibenzofuran-2-yl]benzo[b]carbazole
• PubChem CID: 174004516
• Molecular Formula: C53H39N3OS
• Molecular Weight: 765.98 g/mol
• Exact Mass: 765.28
• IUPAC Name: 5-[4-(4-dibenzothiophen-3-yl-7-methyl-2-phenyl-1,2,5,6,7,8-hexahydro-1,3-diazocin-8-yl)dibenzofuran-2-yl]benzo[b]carbazole
• SMILES: CC1CCC(c2ccc3c(c2)sc2ccccc23)=NC(c2ccccc2)NC1c1cc(-n2c3ccccc3c3cc4ccccc4cc32)cc2c1oc1ccccc12
• InChI: InChI=1S/C53H39N3OS/c1-32-23-26-45(36-24-25-41-40-19-9-12-22-49(40)58-50(41)29-36)54-53(33-13-3-2-4-14-33)55-51(32)44-31-37(30-43-39-18-8-11-21-48(39)57-52(43)44)56-46-20-10-7-17-38(46)42-27-34-15-5-6-16-35(34)28-47(42)56/h2-22,24-25,27-32,51,53,55H,23,26H2,1H3
• InChIKey: FHQIGVZCGVWICF-UHFFFAOYSA-N
• XLogP: 14.45
• TPSA: 42.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.98
LogP ≤ 5	14.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[4-(4-dibenzothiophen-3-yl-7-methyl-2-phenyl-1,2,5,6,7,8-hexahydro-1,3-diazocin-8-yl)dibenzofuran-2-yl]benzo[b]carbazole (CID 174004516) is 5-[4-(4-dibenzothiophen-3-yl-7-methyl-2-phenyl-1,2,5,6,7,8-hexahydro-1,3-diazocin-8-yl)dibenzofuran-2-yl]benzo[b]carbazole.

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

The canonical SMILES for 5-[4-(4-dibenzothiophen-3-yl-7-methyl-2-phenyl-1,2,5,6,7,8-hexahydro-1,3-diazocin-8-yl)dibenzofuran-2-yl]benzo[b]carbazole is CC1CCC(c2ccc3c(c2)sc2ccccc23)=NC(c2ccccc2)NC1c1cc(-n2c3ccccc3c3cc4ccccc4cc32)cc2c1oc1ccccc12.

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

The InChIKey is FHQIGVZCGVWICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H39N3OS/c1-32-23-26-45(36-24-25-41-40-19-9-12-22-49(40)58-50(41)29-36)54-53(33-13-3-2-4-14-33)55-51(32)44-31-37(30-43-39-18-8-11-21-48(39)57-52(43)44)56-46-20-10-7-17-38(46)42-27-34-15-5-6-16-35(34)28-47(42)56/h2-22,24-25,27-32,51,53,55H,23,26H2,1H3.

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

5-[4-(4-dibenzothiophen-3-yl-7-methyl-2-phenyl-1,2,5,6,7,8-hexahydro-1,3-diazocin-8-yl)dibenzofuran-2-yl]benzo[b]carbazole has a molecular weight of 765.98 g/mol, XLogP of 14.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4-dibenzothiophen-3-yl-7-methyl-2-phenyl-1,2,5,6,7,8-hexahydro-1,3-diazocin-8-yl)dibenzofuran-2-yl]benzo[b]carbazole is sourced from PubChem (CID 174004516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).