[2-[4-[[6-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate

C33H29FN4O3 — CID 70053054

About [2-[4-[[6-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate

[2-[4-[[6-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate (PubChem CID 70053054) has the molecular formula C33H29FN4O3 and a molecular weight of 548.62 g/mol. Its IUPAC name is [2-[4-[[6-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [2-[4-[[6-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
• PubChem CID: 70053054
• Molecular Formula: C33H29FN4O3
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.22
• IUPAC Name: [2-[4-[[6-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
• SMILES: CCCc1nc2c(C)cc(-c3nc4c(C)c(F)ccc4[nH]3)cc2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1
• InChI: InChI=1S/C33H29FN4O3/c1-4-7-29-36-30-19(2)16-23(32-35-26-15-14-25(34)20(3)31(26)37-32)17-27(30)38(29)18-21-10-12-22(13-11-21)24-8-5-6-9-28(24)41-33(39)40/h5-6,8-17H,4,7,18H2,1-3H3,(H,35,37)(H,39,40)
• InChIKey: JKMKTLJARXCJAC-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 93.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[6-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?

The IUPAC name of [2-[4-[[6-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate (CID 70053054) is [2-[4-[[6-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate.

What is the SMILES notation for [2-[4-[[6-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?

The canonical SMILES for [2-[4-[[6-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate is CCCc1nc2c(C)cc(-c3nc4c(C)c(F)ccc4[nH]3)cc2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1.

What is the InChIKey of [2-[4-[[6-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?

The InChIKey is JKMKTLJARXCJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN4O3/c1-4-7-29-36-30-19(2)16-23(32-35-26-15-14-25(34)20(3)31(26)37-32)17-27(30)38(29)18-21-10-12-22(13-11-21)24-8-5-6-9-28(24)41-33(39)40/h5-6,8-17H,4,7,18H2,1-3H3,(H,35,37)(H,39,40).

What are the key properties of [2-[4-[[6-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?

[2-[4-[[6-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate has a molecular weight of 548.62 g/mol, XLogP of 8.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[[6-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 70053054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).