N-methyl-N-[2-(methylamino)-4-[3-[4-(4-naphtho[2,1-b][1]benzofuran-11-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]formamide

C46H33N5O2 — CID 167485576

About N-methyl-N-[2-(methylamino)-4-[3-[4-(4-naphtho[2,1-b][1]benzofuran-11-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]formamide

N-methyl-N-[2-(methylamino)-4-[3-[4-(4-naphtho[2,1-b][1]benzofuran-11-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]formamide (PubChem CID 167485576) has the molecular formula C46H33N5O2 and a molecular weight of 687.80 g/mol. Its IUPAC name is N-methyl-N-[2-(methylamino)-4-[3-[4-(4-naphtho[2,1-b][1]benzofuran-11-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]formamide.

Molecular Properties

• Compound Name: N-methyl-N-[2-(methylamino)-4-[3-[4-(4-naphtho[2,1-b][1]benzofuran-11-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]formamide
• PubChem CID: 167485576
• Molecular Formula: C46H33N5O2
• Molecular Weight: 687.80 g/mol
• Exact Mass: 687.26
• IUPAC Name: N-methyl-N-[2-(methylamino)-4-[3-[4-(4-naphtho[2,1-b][1]benzofuran-11-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]formamide
• SMILES: CNc1cc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5cccc6oc7ccc8ccccc8c7c56)cc4)n3)c2)ccc1N(C)C=O
• InChI: InChI=1S/C46H33N5O2/c1-47-38-27-34(22-24-39(38)51(2)28-52)33-13-8-14-35(26-33)46-49-44(31-11-4-3-5-12-31)48-45(50-46)32-20-18-30(19-21-32)37-16-9-17-40-42(37)43-36-15-7-6-10-29(36)23-25-41(43)53-40/h3-28,47H,1-2H3
• InChIKey: SMVXQKWZCCZVCI-UHFFFAOYSA-N
• XLogP: 10.89
• TPSA: 84.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.80
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(methylamino)-4-[3-[4-(4-naphtho[2,1-b][1]benzofuran-11-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]formamide?

The IUPAC name of N-methyl-N-[2-(methylamino)-4-[3-[4-(4-naphtho[2,1-b][1]benzofuran-11-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]formamide (CID 167485576) is N-methyl-N-[2-(methylamino)-4-[3-[4-(4-naphtho[2,1-b][1]benzofuran-11-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]formamide.

What is the SMILES notation for N-methyl-N-[2-(methylamino)-4-[3-[4-(4-naphtho[2,1-b][1]benzofuran-11-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]formamide?

The canonical SMILES for N-methyl-N-[2-(methylamino)-4-[3-[4-(4-naphtho[2,1-b][1]benzofuran-11-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]formamide is CNc1cc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5cccc6oc7ccc8ccccc8c7c56)cc4)n3)c2)ccc1N(C)C=O.

What is the InChIKey of N-methyl-N-[2-(methylamino)-4-[3-[4-(4-naphtho[2,1-b][1]benzofuran-11-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]formamide?

The InChIKey is SMVXQKWZCCZVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33N5O2/c1-47-38-27-34(22-24-39(38)51(2)28-52)33-13-8-14-35(26-33)46-49-44(31-11-4-3-5-12-31)48-45(50-46)32-20-18-30(19-21-32)37-16-9-17-40-42(37)43-36-15-7-6-10-29(36)23-25-41(43)53-40/h3-28,47H,1-2H3.

What are the key properties of N-methyl-N-[2-(methylamino)-4-[3-[4-(4-naphtho[2,1-b][1]benzofuran-11-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]formamide?

N-methyl-N-[2-(methylamino)-4-[3-[4-(4-naphtho[2,1-b][1]benzofuran-11-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]formamide has a molecular weight of 687.80 g/mol, XLogP of 10.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[2-(methylamino)-4-[3-[4-(4-naphtho[2,1-b][1]benzofuran-11-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]formamide is sourced from PubChem (CID 167485576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).