2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole

C42H39N3OS — CID 176752045

About 2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole

2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole (PubChem CID 176752045) has the molecular formula C42H39N3OS and a molecular weight of 633.86 g/mol. Its IUPAC name is 2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole.

Molecular Properties

• Compound Name: 2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole
• PubChem CID: 176752045
• Molecular Formula: C42H39N3OS
• Molecular Weight: 633.86 g/mol
• Exact Mass: 633.28
• IUPAC Name: 2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole
• SMILES: CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2cccc3c2oc2cc4nc(C(C)(C)C)sc4cc23)nc2ccccc21
• InChI: InChI=1S/C42H39N3OS/c1-24(2)30-20-27(26-14-9-8-10-15-26)21-31(25(3)4)38(30)45-35-19-12-11-18-33(35)43-40(45)29-17-13-16-28-32-22-37-34(23-36(32)46-39(28)29)44-41(47-37)42(5,6)7/h8-25H,1-7H3
• InChIKey: ZJUOCWLJRQXOLR-UHFFFAOYSA-N
• XLogP: 12.41
• TPSA: 43.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.86
LogP ≤ 5	12.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole?

The IUPAC name of 2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole (CID 176752045) is 2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole.

What is the SMILES notation for 2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole?

The canonical SMILES for 2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2cccc3c2oc2cc4nc(C(C)(C)C)sc4cc23)nc2ccccc21.

What is the InChIKey of 2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole?

The InChIKey is ZJUOCWLJRQXOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39N3OS/c1-24(2)30-20-27(26-14-9-8-10-15-26)21-31(25(3)4)38(30)45-35-19-12-11-18-33(35)43-40(45)29-17-13-16-28-32-22-37-34(23-36(32)46-39(28)29)44-41(47-37)42(5,6)7/h8-25H,1-7H3.

What are the key properties of 2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole?

2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole has a molecular weight of 633.86 g/mol, XLogP of 12.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole is sourced from PubChem (CID 176752045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).