2-dibenzofuran-3-yl-4-[1-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenanthren-4-yl]-6-phenyl-1,2-dihydro-1,3,5-triazine

C53H33N3OS — CID 171762113

About 2-dibenzofuran-3-yl-4-[1-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenanthren-4-yl]-6-phenyl-1,2-dihydro-1,3,5-triazine

2-dibenzofuran-3-yl-4-[1-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenanthren-4-yl]-6-phenyl-1,2-dihydro-1,3,5-triazine (PubChem CID 171762113) has the molecular formula C53H33N3OS and a molecular weight of 764.96 g/mol. Its IUPAC name is 2-dibenzofuran-3-yl-4-[1-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenanthren-4-yl]-6-phenyl-1,2-dihydro-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-3-yl-4-[1-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenanthren-4-yl]-6-phenyl-1,2-dihydro-1,3,5-triazine
• PubChem CID: 171762113
• Molecular Formula: C53H33N3OS
• Molecular Weight: 764.96 g/mol
• Exact Mass: 764.27
• IUPAC Name: 2-dibenzofuran-3-yl-4-[1-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenanthren-4-yl]-6-phenyl-1,2-dihydro-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc3c2sc2c(-c4ccc(C5=NC(c6ccc7c(c6)oc6ccccc67)NC(c6ccccc6)=N5)c5c4ccc4ccccc45)cccc23)c([2H])c1[2H]
• InChI: InChI=1S/C53H33N3OS/c1-3-13-32(14-4-1)37-20-11-22-43-44-23-12-21-42(50(44)58-49(37)43)38-29-30-45(48-36-18-8-7-15-33(36)25-28-41(38)48)53-55-51(34-16-5-2-6-17-34)54-52(56-53)35-26-27-40-39-19-9-10-24-46(39)57-47(40)31-35/h1-31,52H,(H,54,55,56)/i1D,3D,4D,13D,14D
• InChIKey: HFHOMZBRBWGCQO-CULCNESPSA-N
• XLogP: 14.09
• TPSA: 49.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.96
LogP ≤ 5	14.09
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 2-dibenzofuran-3-yl-4-[1-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenanthren-4-yl]-6-phenyl-1,2-dihydro-1,3,5-triazine?

The IUPAC name of 2-dibenzofuran-3-yl-4-[1-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenanthren-4-yl]-6-phenyl-1,2-dihydro-1,3,5-triazine (CID 171762113) is 2-dibenzofuran-3-yl-4-[1-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenanthren-4-yl]-6-phenyl-1,2-dihydro-1,3,5-triazine.

What is the SMILES notation for 2-dibenzofuran-3-yl-4-[1-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenanthren-4-yl]-6-phenyl-1,2-dihydro-1,3,5-triazine?

The canonical SMILES for 2-dibenzofuran-3-yl-4-[1-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenanthren-4-yl]-6-phenyl-1,2-dihydro-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2cccc3c2sc2c(-c4ccc(C5=NC(c6ccc7c(c6)oc6ccccc67)NC(c6ccccc6)=N5)c5c4ccc4ccccc45)cccc23)c([2H])c1[2H].

What is the InChIKey of 2-dibenzofuran-3-yl-4-[1-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenanthren-4-yl]-6-phenyl-1,2-dihydro-1,3,5-triazine?

The InChIKey is HFHOMZBRBWGCQO-CULCNESPSA-N. The full InChI is InChI=1S/C53H33N3OS/c1-3-13-32(14-4-1)37-20-11-22-43-44-23-12-21-42(50(44)58-49(37)43)38-29-30-45(48-36-18-8-7-15-33(36)25-28-41(38)48)53-55-51(34-16-5-2-6-17-34)54-52(56-53)35-26-27-40-39-19-9-10-24-46(39)57-47(40)31-35/h1-31,52H,(H,54,55,56)/i1D,3D,4D,13D,14D.

What are the key properties of 2-dibenzofuran-3-yl-4-[1-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenanthren-4-yl]-6-phenyl-1,2-dihydro-1,3,5-triazine?

2-dibenzofuran-3-yl-4-[1-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenanthren-4-yl]-6-phenyl-1,2-dihydro-1,3,5-triazine has a molecular weight of 764.96 g/mol, XLogP of 14.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-3-yl-4-[1-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenanthren-4-yl]-6-phenyl-1,2-dihydro-1,3,5-triazine is sourced from PubChem (CID 171762113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).