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

C51H36N4O2 — CID 166962293

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

9-[8-[7-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]dibenzofuran-1-yl]-1,2,4a,9a-tetrahydrocarbazole (PubChem CID 166962293) has the molecular formula C51H36N4O2 and a molecular weight of 736.88 g/mol. Its IUPAC name is 9-[8-[7-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]dibenzofuran-1-yl]-1,2,4a,9a-tetrahydrocarbazole.

Molecular Properties

• Compound Name: 9-[8-[7-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]dibenzofuran-1-yl]-1,2,4a,9a-tetrahydrocarbazole
• PubChem CID: 166962293
• Molecular Formula: C51H36N4O2
• Molecular Weight: 736.88 g/mol
• Exact Mass: 736.28
• IUPAC Name: 9-[8-[7-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]dibenzofuran-1-yl]-1,2,4a,9a-tetrahydrocarbazole
• SMILES: C1=CC2c3ccccc3N(c3cccc4oc5ccc(-c6cccc7c6oc6cc(C8=NC(c9ccccc9)NC(c9ccccc9)=N8)ccc67)cc5c34)C2CC1
• InChI: InChI=1S/C51H36N4O2/c1-3-13-31(14-4-1)49-52-50(32-15-5-2-6-16-32)54-51(53-49)34-25-27-38-39-20-11-19-35(48(39)57-46(38)30-34)33-26-28-44-40(29-33)47-43(23-12-24-45(47)56-44)55-41-21-9-7-17-36(41)37-18-8-10-22-42(37)55/h1-9,11-21,23-30,37,42,49H,10,22H2,(H,52,53,54)
• InChIKey: JQSFPSAKPWJWEM-UHFFFAOYSA-N
• XLogP: 12.60
• TPSA: 66.27 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	736.88
LogP ≤ 5	12.60
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-4-yl]dibenzofuran-1-yl]-1,2,4a,9a-tetrahydrocarbazole?

The IUPAC name of 9-[8-[7-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]dibenzofuran-1-yl]-1,2,4a,9a-tetrahydrocarbazole (CID 166962293) is 9-[8-[7-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]dibenzofuran-1-yl]-1,2,4a,9a-tetrahydrocarbazole.

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

The canonical SMILES for 9-[8-[7-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]dibenzofuran-1-yl]-1,2,4a,9a-tetrahydrocarbazole is C1=CC2c3ccccc3N(c3cccc4oc5ccc(-c6cccc7c6oc6cc(C8=NC(c9ccccc9)NC(c9ccccc9)=N8)ccc67)cc5c34)C2CC1.

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

The InChIKey is JQSFPSAKPWJWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36N4O2/c1-3-13-31(14-4-1)49-52-50(32-15-5-2-6-16-32)54-51(53-49)34-25-27-38-39-20-11-19-35(48(39)57-46(38)30-34)33-26-28-44-40(29-33)47-43(23-12-24-45(47)56-44)55-41-21-9-7-17-36(41)37-18-8-10-22-42(37)55/h1-9,11-21,23-30,37,42,49H,10,22H2,(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-4-yl]dibenzofuran-1-yl]-1,2,4a,9a-tetrahydrocarbazole?

9-[8-[7-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]dibenzofuran-1-yl]-1,2,4a,9a-tetrahydrocarbazole has a molecular weight of 736.88 g/mol, XLogP of 12.60, 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-4-yl]dibenzofuran-1-yl]-1,2,4a,9a-tetrahydrocarbazole is sourced from PubChem (CID 166962293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).