5-[2-(2-naphthalen-2-yl-6-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]benzo[b]carbazole

C55H34N4O — CID 166700313

About 5-[2-(2-naphthalen-2-yl-6-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]benzo[b]carbazole

5-[2-(2-naphthalen-2-yl-6-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]benzo[b]carbazole (PubChem CID 166700313) has the molecular formula C55H34N4O and a molecular weight of 766.90 g/mol. Its IUPAC name is 5-[2-(2-naphthalen-2-yl-6-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]benzo[b]carbazole.

Molecular Properties

• Compound Name: 5-[2-(2-naphthalen-2-yl-6-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]benzo[b]carbazole
• PubChem CID: 166700313
• Molecular Formula: C55H34N4O
• Molecular Weight: 766.90 g/mol
• Exact Mass: 766.27
• IUPAC Name: 5-[2-(2-naphthalen-2-yl-6-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]benzo[b]carbazole
• SMILES: c1ccc2cc(C3N=C(c4cc(-n5c6ccccc6c6cc7ccccc7cc65)c5oc6ccccc6c5c4)N=C(c4ccc5c(ccc6ccccc65)c4)N3)ccc2c1
• InChI: InChI=1S/C55H34N4O/c1-2-13-35-27-39(24-21-33(35)11-1)53-56-54(40-25-26-43-38(28-40)23-22-34-12-5-6-16-42(34)43)58-55(57-53)41-30-47-45-18-8-10-20-51(45)60-52(47)50(32-41)59-48-19-9-7-17-44(48)46-29-36-14-3-4-15-37(36)31-49(46)59/h1-32,53H,(H,56,57,58)
• InChIKey: WLHJKERRXAZUNR-UHFFFAOYSA-N
• XLogP: 13.79
• TPSA: 54.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.90
LogP ≤ 5	13.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-naphthalen-2-yl-6-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]benzo[b]carbazole?

The IUPAC name of 5-[2-(2-naphthalen-2-yl-6-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]benzo[b]carbazole (CID 166700313) is 5-[2-(2-naphthalen-2-yl-6-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]benzo[b]carbazole.

What is the SMILES notation for 5-[2-(2-naphthalen-2-yl-6-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]benzo[b]carbazole?

The canonical SMILES for 5-[2-(2-naphthalen-2-yl-6-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]benzo[b]carbazole is c1ccc2cc(C3N=C(c4cc(-n5c6ccccc6c6cc7ccccc7cc65)c5oc6ccccc6c5c4)N=C(c4ccc5c(ccc6ccccc65)c4)N3)ccc2c1.

What is the InChIKey of 5-[2-(2-naphthalen-2-yl-6-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]benzo[b]carbazole?

The InChIKey is WLHJKERRXAZUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34N4O/c1-2-13-35-27-39(24-21-33(35)11-1)53-56-54(40-25-26-43-38(28-40)23-22-34-12-5-6-16-42(34)43)58-55(57-53)41-30-47-45-18-8-10-20-51(45)60-52(47)50(32-41)59-48-19-9-7-17-44(48)46-29-36-14-3-4-15-37(36)31-49(46)59/h1-32,53H,(H,56,57,58).

What are the key properties of 5-[2-(2-naphthalen-2-yl-6-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]benzo[b]carbazole?

5-[2-(2-naphthalen-2-yl-6-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]benzo[b]carbazole has a molecular weight of 766.90 g/mol, XLogP of 13.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2-naphthalen-2-yl-6-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]benzo[b]carbazole is sourced from PubChem (CID 166700313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).