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

C39H46N4O3 — CID 67758084

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

tert-butyl [2-[4-[[6-(1-cycloheptylimidazol-4-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate (PubChem CID 67758084) has the molecular formula C39H46N4O3 and a molecular weight of 618.82 g/mol. Its IUPAC name is tert-butyl [2-[4-[[6-(1-cycloheptylimidazol-4-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [2-[4-[[6-(1-cycloheptylimidazol-4-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
• PubChem CID: 67758084
• Molecular Formula: C39H46N4O3
• Molecular Weight: 618.82 g/mol
• Exact Mass: 618.36
• IUPAC Name: tert-butyl [2-[4-[[6-(1-cycloheptylimidazol-4-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
• SMILES: CCCc1nc2c(C)cc(-c3cn(C4CCCCCC4)cn3)cc2n1Cc1ccc(-c2ccccc2OC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C39H46N4O3/c1-6-13-36-41-37-27(2)22-30(33-25-42(26-40-33)31-14-9-7-8-10-15-31)23-34(37)43(36)24-28-18-20-29(21-19-28)32-16-11-12-17-35(32)45-38(44)46-39(3,4)5/h11-12,16-23,25-26,31H,6-10,13-15,24H2,1-5H3
• InChIKey: ZSRCYJSSWIIIGU-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 71.17 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.82
LogP ≤ 5	10.09
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-[[6-(1-cycloheptylimidazol-4-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate?

The IUPAC name of tert-butyl [2-[4-[[6-(1-cycloheptylimidazol-4-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate (CID 67758084) is tert-butyl [2-[4-[[6-(1-cycloheptylimidazol-4-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate.

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

The canonical SMILES for tert-butyl [2-[4-[[6-(1-cycloheptylimidazol-4-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate is CCCc1nc2c(C)cc(-c3cn(C4CCCCCC4)cn3)cc2n1Cc1ccc(-c2ccccc2OC(=O)OC(C)(C)C)cc1.

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

The InChIKey is ZSRCYJSSWIIIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N4O3/c1-6-13-36-41-37-27(2)22-30(33-25-42(26-40-33)31-14-9-7-8-10-15-31)23-34(37)43(36)24-28-18-20-29(21-19-28)32-16-11-12-17-35(32)45-38(44)46-39(3,4)5/h11-12,16-23,25-26,31H,6-10,13-15,24H2,1-5H3.

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

tert-butyl [2-[4-[[6-(1-cycloheptylimidazol-4-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate has a molecular weight of 618.82 g/mol, XLogP of 10.09, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [2-[4-[[6-(1-cycloheptylimidazol-4-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate is sourced from PubChem (CID 67758084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).