4-naphthalen-2-yl-6-phenanthren-2-yl-2-[4-(7-phenanthren-9-yldibenzofuran-1-yl)naphthalen-1-yl]-1,2-dihydro-1,3,5-triazine

C63H39N3O — CID 167029446

About 4-naphthalen-2-yl-6-phenanthren-2-yl-2-[4-(7-phenanthren-9-yldibenzofuran-1-yl)naphthalen-1-yl]-1,2-dihydro-1,3,5-triazine

4-naphthalen-2-yl-6-phenanthren-2-yl-2-[4-(7-phenanthren-9-yldibenzofuran-1-yl)naphthalen-1-yl]-1,2-dihydro-1,3,5-triazine (PubChem CID 167029446) has the molecular formula C63H39N3O and a molecular weight of 854.03 g/mol. Its IUPAC name is 4-naphthalen-2-yl-6-phenanthren-2-yl-2-[4-(7-phenanthren-9-yldibenzofuran-1-yl)naphthalen-1-yl]-1,2-dihydro-1,3,5-triazine.

Molecular Properties

• Compound Name: 4-naphthalen-2-yl-6-phenanthren-2-yl-2-[4-(7-phenanthren-9-yldibenzofuran-1-yl)naphthalen-1-yl]-1,2-dihydro-1,3,5-triazine
• PubChem CID: 167029446
• Molecular Formula: C63H39N3O
• Molecular Weight: 854.03 g/mol
• Exact Mass: 853.31
• IUPAC Name: 4-naphthalen-2-yl-6-phenanthren-2-yl-2-[4-(7-phenanthren-9-yldibenzofuran-1-yl)naphthalen-1-yl]-1,2-dihydro-1,3,5-triazine
• SMILES: c1ccc2cc(C3=NC(c4ccc(-c5cccc6oc7cc(-c8cc9ccccc9c9ccccc89)ccc7c56)c5ccccc45)NC(c4ccc5c(ccc6ccccc65)c4)=N3)ccc2c1
• InChI: InChI=1S/C63H39N3O/c1-2-14-40-34-44(27-24-38(40)12-1)61-64-62(45-29-30-48-42(35-45)26-25-39-13-3-5-16-46(39)48)66-63(65-61)55-33-32-53(50-19-8-9-20-51(50)55)54-22-11-23-58-60(54)56-31-28-43(37-59(56)67-58)57-36-41-15-4-6-17-47(41)49-18-7-10-21-52(49)57/h1-37,63H,(H,64,65,66)
• InChIKey: OSKHJTCBTNJUKX-UHFFFAOYSA-N
• XLogP: 16.33
• TPSA: 49.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.03
LogP ≤ 5	16.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-2-yl-6-phenanthren-2-yl-2-[4-(7-phenanthren-9-yldibenzofuran-1-yl)naphthalen-1-yl]-1,2-dihydro-1,3,5-triazine?

The IUPAC name of 4-naphthalen-2-yl-6-phenanthren-2-yl-2-[4-(7-phenanthren-9-yldibenzofuran-1-yl)naphthalen-1-yl]-1,2-dihydro-1,3,5-triazine (CID 167029446) is 4-naphthalen-2-yl-6-phenanthren-2-yl-2-[4-(7-phenanthren-9-yldibenzofuran-1-yl)naphthalen-1-yl]-1,2-dihydro-1,3,5-triazine.

What is the SMILES notation for 4-naphthalen-2-yl-6-phenanthren-2-yl-2-[4-(7-phenanthren-9-yldibenzofuran-1-yl)naphthalen-1-yl]-1,2-dihydro-1,3,5-triazine?

The canonical SMILES for 4-naphthalen-2-yl-6-phenanthren-2-yl-2-[4-(7-phenanthren-9-yldibenzofuran-1-yl)naphthalen-1-yl]-1,2-dihydro-1,3,5-triazine is c1ccc2cc(C3=NC(c4ccc(-c5cccc6oc7cc(-c8cc9ccccc9c9ccccc89)ccc7c56)c5ccccc45)NC(c4ccc5c(ccc6ccccc65)c4)=N3)ccc2c1.

What is the InChIKey of 4-naphthalen-2-yl-6-phenanthren-2-yl-2-[4-(7-phenanthren-9-yldibenzofuran-1-yl)naphthalen-1-yl]-1,2-dihydro-1,3,5-triazine?

The InChIKey is OSKHJTCBTNJUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H39N3O/c1-2-14-40-34-44(27-24-38(40)12-1)61-64-62(45-29-30-48-42(35-45)26-25-39-13-3-5-16-46(39)48)66-63(65-61)55-33-32-53(50-19-8-9-20-51(50)55)54-22-11-23-58-60(54)56-31-28-43(37-59(56)67-58)57-36-41-15-4-6-17-47(41)49-18-7-10-21-52(49)57/h1-37,63H,(H,64,65,66).

What are the key properties of 4-naphthalen-2-yl-6-phenanthren-2-yl-2-[4-(7-phenanthren-9-yldibenzofuran-1-yl)naphthalen-1-yl]-1,2-dihydro-1,3,5-triazine?

4-naphthalen-2-yl-6-phenanthren-2-yl-2-[4-(7-phenanthren-9-yldibenzofuran-1-yl)naphthalen-1-yl]-1,2-dihydro-1,3,5-triazine has a molecular weight of 854.03 g/mol, XLogP of 16.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-naphthalen-2-yl-6-phenanthren-2-yl-2-[4-(7-phenanthren-9-yldibenzofuran-1-yl)naphthalen-1-yl]-1,2-dihydro-1,3,5-triazine is sourced from PubChem (CID 167029446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).