6-[1-(4-tert-butylphenyl)-5-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-2-yl]-2-pyrrolidin-2-yl-1H-benzimidazole

C36H43N7 — CID 58032005

About 6-[1-(4-tert-butylphenyl)-5-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-2-yl]-2-pyrrolidin-2-yl-1H-benzimidazole

6-[1-(4-tert-butylphenyl)-5-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-2-yl]-2-pyrrolidin-2-yl-1H-benzimidazole (PubChem CID 58032005) has the molecular formula C36H43N7 and a molecular weight of 573.79 g/mol. Its IUPAC name is 6-[1-(4-tert-butylphenyl)-5-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-2-yl]-2-pyrrolidin-2-yl-1H-benzimidazole.

Molecular Properties

• Compound Name: 6-[1-(4-tert-butylphenyl)-5-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-2-yl]-2-pyrrolidin-2-yl-1H-benzimidazole
• PubChem CID: 58032005
• Molecular Formula: C36H43N7
• Molecular Weight: 573.79 g/mol
• Exact Mass: 573.36
• IUPAC Name: 6-[1-(4-tert-butylphenyl)-5-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-2-yl]-2-pyrrolidin-2-yl-1H-benzimidazole
• SMILES: CC(C)(C)c1ccc(N2C(c3ccc4nc(C5CCCN5)[nH]c4c3)CCC2c2ccc3nc(C4CCCN4)[nH]c3c2)cc1
• InChI: InChI=1S/C36H43N7/c1-36(2,3)24-10-12-25(13-11-24)43-32(22-8-14-26-30(20-22)41-34(39-26)28-6-4-18-37-28)16-17-33(43)23-9-15-27-31(21-23)42-35(40-27)29-7-5-19-38-29/h8-15,20-21,28-29,32-33,37-38H,4-7,16-19H2,1-3H3,(H,39,41)(H,40,42)
• InChIKey: DVVKGUSZAMPMHX-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 84.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.79
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-tert-butylphenyl)-5-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-2-yl]-2-pyrrolidin-2-yl-1H-benzimidazole?

The IUPAC name of 6-[1-(4-tert-butylphenyl)-5-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-2-yl]-2-pyrrolidin-2-yl-1H-benzimidazole (CID 58032005) is 6-[1-(4-tert-butylphenyl)-5-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-2-yl]-2-pyrrolidin-2-yl-1H-benzimidazole.

What is the SMILES notation for 6-[1-(4-tert-butylphenyl)-5-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-2-yl]-2-pyrrolidin-2-yl-1H-benzimidazole?

The canonical SMILES for 6-[1-(4-tert-butylphenyl)-5-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-2-yl]-2-pyrrolidin-2-yl-1H-benzimidazole is CC(C)(C)c1ccc(N2C(c3ccc4nc(C5CCCN5)[nH]c4c3)CCC2c2ccc3nc(C4CCCN4)[nH]c3c2)cc1.

What is the InChIKey of 6-[1-(4-tert-butylphenyl)-5-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-2-yl]-2-pyrrolidin-2-yl-1H-benzimidazole?

The InChIKey is DVVKGUSZAMPMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N7/c1-36(2,3)24-10-12-25(13-11-24)43-32(22-8-14-26-30(20-22)41-34(39-26)28-6-4-18-37-28)16-17-33(43)23-9-15-27-31(21-23)42-35(40-27)29-7-5-19-38-29/h8-15,20-21,28-29,32-33,37-38H,4-7,16-19H2,1-3H3,(H,39,41)(H,40,42).

What are the key properties of 6-[1-(4-tert-butylphenyl)-5-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-2-yl]-2-pyrrolidin-2-yl-1H-benzimidazole?

6-[1-(4-tert-butylphenyl)-5-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-2-yl]-2-pyrrolidin-2-yl-1H-benzimidazole has a molecular weight of 573.79 g/mol, XLogP of 7.67, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(4-tert-butylphenyl)-5-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-2-yl]-2-pyrrolidin-2-yl-1H-benzimidazole is sourced from PubChem (CID 58032005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).