1,3-dimethyl-5-[4-[4-(3-naphtho[2,3-b][1]benzofuran-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one

C46H31N5O2 — CID 167485459

About 1,3-dimethyl-5-[4-[4-(3-naphtho[2,3-b][1]benzofuran-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one

1,3-dimethyl-5-[4-[4-(3-naphtho[2,3-b][1]benzofuran-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one (PubChem CID 167485459) has the molecular formula C46H31N5O2 and a molecular weight of 685.79 g/mol. Its IUPAC name is 1,3-dimethyl-5-[4-[4-(3-naphtho[2,3-b][1]benzofuran-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one.

Molecular Properties

• Compound Name: 1,3-dimethyl-5-[4-[4-(3-naphtho[2,3-b][1]benzofuran-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one
• PubChem CID: 167485459
• Molecular Formula: C46H31N5O2
• Molecular Weight: 685.79 g/mol
• Exact Mass: 685.25
• IUPAC Name: 1,3-dimethyl-5-[4-[4-(3-naphtho[2,3-b][1]benzofuran-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one
• SMILES: Cn1c(=O)n(C)c2cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccc7oc8cc9ccccc9cc8c7c6)c5)n4)cc3)ccc21
• InChI: InChI=1S/C46H31N5O2/c1-50-39-21-19-35(26-40(39)51(2)46(50)52)28-15-17-30(18-16-28)44-47-43(29-9-4-3-5-10-29)48-45(49-44)36-14-8-13-31(23-36)34-20-22-41-37(25-34)38-24-32-11-6-7-12-33(32)27-42(38)53-41/h3-27H,1-2H3
• InChIKey: MFKXQWZBDLQNKL-UHFFFAOYSA-N
• XLogP: 10.45
• TPSA: 78.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.79
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[4-[4-(3-naphtho[2,3-b][1]benzofuran-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one?

The IUPAC name of 1,3-dimethyl-5-[4-[4-(3-naphtho[2,3-b][1]benzofuran-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one (CID 167485459) is 1,3-dimethyl-5-[4-[4-(3-naphtho[2,3-b][1]benzofuran-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one.

What is the SMILES notation for 1,3-dimethyl-5-[4-[4-(3-naphtho[2,3-b][1]benzofuran-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one?

The canonical SMILES for 1,3-dimethyl-5-[4-[4-(3-naphtho[2,3-b][1]benzofuran-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one is Cn1c(=O)n(C)c2cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccc7oc8cc9ccccc9cc8c7c6)c5)n4)cc3)ccc21.

What is the InChIKey of 1,3-dimethyl-5-[4-[4-(3-naphtho[2,3-b][1]benzofuran-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one?

The InChIKey is MFKXQWZBDLQNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N5O2/c1-50-39-21-19-35(26-40(39)51(2)46(50)52)28-15-17-30(18-16-28)44-47-43(29-9-4-3-5-10-29)48-45(49-44)36-14-8-13-31(23-36)34-20-22-41-37(25-34)38-24-32-11-6-7-12-33(32)27-42(38)53-41/h3-27H,1-2H3.

What are the key properties of 1,3-dimethyl-5-[4-[4-(3-naphtho[2,3-b][1]benzofuran-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one?

1,3-dimethyl-5-[4-[4-(3-naphtho[2,3-b][1]benzofuran-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one has a molecular weight of 685.79 g/mol, XLogP of 10.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethyl-5-[4-[4-(3-naphtho[2,3-b][1]benzofuran-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one is sourced from PubChem (CID 167485459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).