9-[8-[7-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-1-yl]dibenzothiophen-3-yl]-3,4,4a,9a-tetrahydrocarbazole

C51H36N4OS — CID 166962046

About 9-[8-[7-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-1-yl]dibenzothiophen-3-yl]-3,4,4a,9a-tetrahydrocarbazole

9-[8-[7-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-1-yl]dibenzothiophen-3-yl]-3,4,4a,9a-tetrahydrocarbazole (PubChem CID 166962046) has the molecular formula C51H36N4OS and a molecular weight of 752.94 g/mol. Its IUPAC name is 9-[8-[7-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-1-yl]dibenzothiophen-3-yl]-3,4,4a,9a-tetrahydrocarbazole.

Molecular Properties

• Compound Name: 9-[8-[7-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-1-yl]dibenzothiophen-3-yl]-3,4,4a,9a-tetrahydrocarbazole
• PubChem CID: 166962046
• Molecular Formula: C51H36N4OS
• Molecular Weight: 752.94 g/mol
• Exact Mass: 752.26
• IUPAC Name: 9-[8-[7-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-1-yl]dibenzothiophen-3-yl]-3,4,4a,9a-tetrahydrocarbazole
• SMILES: C1=CC2C(CC1)c1ccccc1N2c1ccc2c(c1)sc1ccc(-c3cccc4oc5cc(C6=NC(c7ccccc7)NC(c7ccccc7)=N6)ccc5c34)cc12
• InChI: InChI=1S/C51H36N4OS/c1-3-12-31(13-4-1)49-52-50(32-14-5-2-6-15-32)54-51(53-49)34-22-25-40-45(29-34)56-44-21-11-18-36(48(40)44)33-23-27-46-41(28-33)39-26-24-35(30-47(39)57-46)55-42-19-9-7-16-37(42)38-17-8-10-20-43(38)55/h1-7,9-16,18-30,38,43,49H,8,17H2,(H,52,53,54)
• InChIKey: YTZRETMOESVJNP-UHFFFAOYSA-N
• XLogP: 13.07
• TPSA: 53.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.94
LogP ≤ 5	13.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[8-[7-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-1-yl]dibenzothiophen-3-yl]-3,4,4a,9a-tetrahydrocarbazole?

The IUPAC name of 9-[8-[7-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-1-yl]dibenzothiophen-3-yl]-3,4,4a,9a-tetrahydrocarbazole (CID 166962046) is 9-[8-[7-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-1-yl]dibenzothiophen-3-yl]-3,4,4a,9a-tetrahydrocarbazole.

What is the SMILES notation for 9-[8-[7-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-1-yl]dibenzothiophen-3-yl]-3,4,4a,9a-tetrahydrocarbazole?

The canonical SMILES for 9-[8-[7-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-1-yl]dibenzothiophen-3-yl]-3,4,4a,9a-tetrahydrocarbazole is C1=CC2C(CC1)c1ccccc1N2c1ccc2c(c1)sc1ccc(-c3cccc4oc5cc(C6=NC(c7ccccc7)NC(c7ccccc7)=N6)ccc5c34)cc12.

What is the InChIKey of 9-[8-[7-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-1-yl]dibenzothiophen-3-yl]-3,4,4a,9a-tetrahydrocarbazole?

The InChIKey is YTZRETMOESVJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36N4OS/c1-3-12-31(13-4-1)49-52-50(32-14-5-2-6-15-32)54-51(53-49)34-22-25-40-45(29-34)56-44-21-11-18-36(48(40)44)33-23-27-46-41(28-33)39-26-24-35(30-47(39)57-46)55-42-19-9-7-16-37(42)38-17-8-10-20-43(38)55/h1-7,9-16,18-30,38,43,49H,8,17H2,(H,52,53,54).

What are the key properties of 9-[8-[7-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-1-yl]dibenzothiophen-3-yl]-3,4,4a,9a-tetrahydrocarbazole?

9-[8-[7-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-1-yl]dibenzothiophen-3-yl]-3,4,4a,9a-tetrahydrocarbazole has a molecular weight of 752.94 g/mol, XLogP of 13.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[8-[7-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-1-yl]dibenzothiophen-3-yl]-3,4,4a,9a-tetrahydrocarbazole is sourced from PubChem (CID 166962046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).