tert-butyl [2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate

C37H38N4O3 — CID 69115483

About tert-butyl [2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate

tert-butyl [2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate (PubChem CID 69115483) has the molecular formula C37H38N4O3 and a molecular weight of 586.74 g/mol. Its IUPAC name is tert-butyl [2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
• PubChem CID: 69115483
• Molecular Formula: C37H38N4O3
• Molecular Weight: 586.74 g/mol
• Exact Mass: 586.29
• IUPAC Name: tert-butyl [2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
• SMILES: CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2OC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C37H38N4O3/c1-7-12-33-39-34-24(2)21-27(35-38-29-14-9-10-15-30(29)40(35)6)22-31(34)41(33)23-25-17-19-26(20-18-25)28-13-8-11-16-32(28)43-36(42)44-37(3,4)5/h8-11,13-22H,7,12,23H2,1-6H3
• InChIKey: GNPKHKSOFVJNBX-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 71.17 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.74
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl [2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate?

The IUPAC name of tert-butyl [2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate (CID 69115483) is tert-butyl [2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate.

What is the SMILES notation for tert-butyl [2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate?

The canonical SMILES for tert-butyl [2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate is CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2OC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl [2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate?

The InChIKey is GNPKHKSOFVJNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N4O3/c1-7-12-33-39-34-24(2)21-27(35-38-29-14-9-10-15-30(29)40(35)6)22-31(34)41(33)23-25-17-19-26(20-18-25)28-13-8-11-16-32(28)43-36(42)44-37(3,4)5/h8-11,13-22H,7,12,23H2,1-6H3.

What are the key properties of tert-butyl [2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate?

tert-butyl [2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate has a molecular weight of 586.74 g/mol, XLogP of 8.88, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate is sourced from PubChem (CID 69115483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).