12-[6-(4-naphthalen-1-ylphenyl)-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene

C40H26N4O — CID 163708813

About 12-[6-(4-naphthalen-1-ylphenyl)-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene

12-[6-(4-naphthalen-1-ylphenyl)-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene (PubChem CID 163708813) has the molecular formula C40H26N4O and a molecular weight of 578.68 g/mol. Its IUPAC name is 12-[6-(4-naphthalen-1-ylphenyl)-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene.

Molecular Properties

• Compound Name: 12-[6-(4-naphthalen-1-ylphenyl)-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
• PubChem CID: 163708813
• Molecular Formula: C40H26N4O
• Molecular Weight: 578.68 g/mol
• Exact Mass: 578.21
• IUPAC Name: 12-[6-(4-naphthalen-1-ylphenyl)-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
• SMILES: c1ccc(C2N=C(c3nccc4oc5cc6ccccc6cc5c34)N=C(c3ccc(-c4cccc5ccccc45)cc3)N2)cc1
• InChI: InChI=1S/C40H26N4O/c1-2-10-27(11-3-1)38-42-39(28-19-17-26(18-20-28)32-16-8-14-25-9-6-7-15-31(25)32)44-40(43-38)37-36-33-23-29-12-4-5-13-30(29)24-35(33)45-34(36)21-22-41-37/h1-24,38H,(H,42,43,44)
• InChIKey: KHKDYPZJGFOZSC-UHFFFAOYSA-N
• XLogP: 9.45
• TPSA: 62.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.68
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-[6-(4-naphthalen-1-ylphenyl)-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene?

The IUPAC name of 12-[6-(4-naphthalen-1-ylphenyl)-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene (CID 163708813) is 12-[6-(4-naphthalen-1-ylphenyl)-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene.

What is the SMILES notation for 12-[6-(4-naphthalen-1-ylphenyl)-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene?

The canonical SMILES for 12-[6-(4-naphthalen-1-ylphenyl)-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene is c1ccc(C2N=C(c3nccc4oc5cc6ccccc6cc5c34)N=C(c3ccc(-c4cccc5ccccc45)cc3)N2)cc1.

What is the InChIKey of 12-[6-(4-naphthalen-1-ylphenyl)-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene?

The InChIKey is KHKDYPZJGFOZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N4O/c1-2-10-27(11-3-1)38-42-39(28-19-17-26(18-20-28)32-16-8-14-25-9-6-7-15-31(25)32)44-40(43-38)37-36-33-23-29-12-4-5-13-30(29)24-35(33)45-34(36)21-22-41-37/h1-24,38H,(H,42,43,44).

What are the key properties of 12-[6-(4-naphthalen-1-ylphenyl)-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene?

12-[6-(4-naphthalen-1-ylphenyl)-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene has a molecular weight of 578.68 g/mol, XLogP of 9.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[6-(4-naphthalen-1-ylphenyl)-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene is sourced from PubChem (CID 163708813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).