3-[3-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]phenyl]-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene

C47H32N6 — CID 163520908

About 3-[3-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]phenyl]-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene

3-[3-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]phenyl]-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene (PubChem CID 163520908) has the molecular formula C47H32N6 and a molecular weight of 680.82 g/mol. Its IUPAC name is 3-[3-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]phenyl]-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene.

Molecular Properties

• Compound Name: 3-[3-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]phenyl]-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene
• PubChem CID: 163520908
• Molecular Formula: C47H32N6
• Molecular Weight: 680.82 g/mol
• Exact Mass: 680.27
• IUPAC Name: 3-[3-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]phenyl]-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene
• SMILES: c1ccc(C2=NC(c3ccc(-c4cccc(-n5c(-c6ccccc6)nc6c7cnccc7c7ccccc7c65)c4)cc3)N=C(c3ccccc3)N2)cc1
• InChI: InChI=1S/C47H32N6/c1-4-13-32(14-5-1)44-50-45(33-15-6-2-7-16-33)52-46(51-44)34-25-23-31(24-26-34)36-19-12-20-37(29-36)53-43-40-22-11-10-21-38(40)39-27-28-48-30-41(39)42(43)49-47(53)35-17-8-3-9-18-35/h1-30,46H,(H,50,51,52)
• InChIKey: DKSDRKKJFAYFQG-UHFFFAOYSA-N
• XLogP: 10.56
• TPSA: 67.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.82
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]phenyl]-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene?

The IUPAC name of 3-[3-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]phenyl]-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene (CID 163520908) is 3-[3-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]phenyl]-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene.

What is the SMILES notation for 3-[3-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]phenyl]-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene?

The canonical SMILES for 3-[3-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]phenyl]-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene is c1ccc(C2=NC(c3ccc(-c4cccc(-n5c(-c6ccccc6)nc6c7cnccc7c7ccccc7c65)c4)cc3)N=C(c3ccccc3)N2)cc1.

What is the InChIKey of 3-[3-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]phenyl]-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene?

The InChIKey is DKSDRKKJFAYFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N6/c1-4-13-32(14-5-1)44-50-45(33-15-6-2-7-16-33)52-46(51-44)34-25-23-31(24-26-34)36-19-12-20-37(29-36)53-43-40-22-11-10-21-38(40)39-27-28-48-30-41(39)42(43)49-47(53)35-17-8-3-9-18-35/h1-30,46H,(H,50,51,52).

What are the key properties of 3-[3-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]phenyl]-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene?

3-[3-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]phenyl]-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene has a molecular weight of 680.82 g/mol, XLogP of 10.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]phenyl]-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene is sourced from PubChem (CID 163520908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).