1-[2-[3-[4-(2-chlorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-naphthalen-2-ylphenyl]phenyl]-2-methylbenzimidazole

C45H30ClN5 — CID 176896423

About 1-[2-[3-[4-(2-chlorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-naphthalen-2-ylphenyl]phenyl]-2-methylbenzimidazole

1-[2-[3-[4-(2-chlorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-naphthalen-2-ylphenyl]phenyl]-2-methylbenzimidazole (PubChem CID 176896423) has the molecular formula C45H30ClN5 and a molecular weight of 676.22 g/mol. Its IUPAC name is 1-[2-[3-[4-(2-chlorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-naphthalen-2-ylphenyl]phenyl]-2-methylbenzimidazole.

Molecular Properties

• Compound Name: 1-[2-[3-[4-(2-chlorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-naphthalen-2-ylphenyl]phenyl]-2-methylbenzimidazole
• PubChem CID: 176896423
• Molecular Formula: C45H30ClN5
• Molecular Weight: 676.22 g/mol
• Exact Mass: 675.22
• IUPAC Name: 1-[2-[3-[4-(2-chlorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-naphthalen-2-ylphenyl]phenyl]-2-methylbenzimidazole
• SMILES: Cc1nc2ccccc2n1-c1ccccc1-c1cc(-c2ccc3ccccc3c2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3Cl)n2)c1
• InChI: InChI=1S/C45H30ClN5/c1-29-47-40-20-10-12-22-42(40)51(29)41-21-11-8-17-37(41)35-26-34(33-24-23-30-13-5-6-16-32(30)25-33)27-36(28-35)44-48-43(31-14-3-2-4-15-31)49-45(50-44)38-18-7-9-19-39(38)46/h2-28H,1H3
• InChIKey: DLCVKICTYXGZEB-UHFFFAOYSA-N
• XLogP: 11.66
• TPSA: 56.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.22
LogP ≤ 5	11.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[4-(2-chlorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-naphthalen-2-ylphenyl]phenyl]-2-methylbenzimidazole?

The IUPAC name of 1-[2-[3-[4-(2-chlorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-naphthalen-2-ylphenyl]phenyl]-2-methylbenzimidazole (CID 176896423) is 1-[2-[3-[4-(2-chlorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-naphthalen-2-ylphenyl]phenyl]-2-methylbenzimidazole.

What is the SMILES notation for 1-[2-[3-[4-(2-chlorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-naphthalen-2-ylphenyl]phenyl]-2-methylbenzimidazole?

The canonical SMILES for 1-[2-[3-[4-(2-chlorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-naphthalen-2-ylphenyl]phenyl]-2-methylbenzimidazole is Cc1nc2ccccc2n1-c1ccccc1-c1cc(-c2ccc3ccccc3c2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3Cl)n2)c1.

What is the InChIKey of 1-[2-[3-[4-(2-chlorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-naphthalen-2-ylphenyl]phenyl]-2-methylbenzimidazole?

The InChIKey is DLCVKICTYXGZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30ClN5/c1-29-47-40-20-10-12-22-42(40)51(29)41-21-11-8-17-37(41)35-26-34(33-24-23-30-13-5-6-16-32(30)25-33)27-36(28-35)44-48-43(31-14-3-2-4-15-31)49-45(50-44)38-18-7-9-19-39(38)46/h2-28H,1H3.

What are the key properties of 1-[2-[3-[4-(2-chlorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-naphthalen-2-ylphenyl]phenyl]-2-methylbenzimidazole?

1-[2-[3-[4-(2-chlorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-naphthalen-2-ylphenyl]phenyl]-2-methylbenzimidazole has a molecular weight of 676.22 g/mol, XLogP of 11.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[4-(2-chlorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-naphthalen-2-ylphenyl]phenyl]-2-methylbenzimidazole is sourced from PubChem (CID 176896423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).