1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[2,3-f][1]benzothiol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)-2H-benzimidazole

C50H39N3OS2 — CID 177293185

About 1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[2,3-f][1]benzothiol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)-2H-benzimidazole

1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[2,3-f][1]benzothiol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)-2H-benzimidazole (PubChem CID 177293185) has the molecular formula C50H39N3OS2 and a molecular weight of 762.02 g/mol. Its IUPAC name is 1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[2,3-f][1]benzothiol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)-2H-benzimidazole.

Molecular Properties

• Compound Name: 1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[2,3-f][1]benzothiol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)-2H-benzimidazole
• PubChem CID: 177293185
• Molecular Formula: C50H39N3OS2
• Molecular Weight: 762.02 g/mol
• Exact Mass: 761.25
• IUPAC Name: 1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[2,3-f][1]benzothiol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)-2H-benzimidazole
• SMILES: CC(C)(C)c1ccnc(-c2c3cc(Oc4cccc(N5CN(c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc65)c4)sc3cc3ccsc23)c1
• InChI: InChI=1S/C50H39N3OS2/c1-50(2,3)36-24-26-51-42(29-36)47-41-31-46(56-45(41)28-35-25-27-55-49(35)47)54-38-19-12-18-37(30-38)52-32-53(44-23-11-10-22-43(44)52)48-39(33-14-6-4-7-15-33)20-13-21-40(48)34-16-8-5-9-17-34/h4-31H,32H2,1-3H3
• InChIKey: JOZYQMCDAQWKGQ-UHFFFAOYSA-N
• XLogP: 14.85
• TPSA: 28.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.02
LogP ≤ 5	14.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[2,3-f][1]benzothiol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)-2H-benzimidazole?

The IUPAC name of 1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[2,3-f][1]benzothiol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)-2H-benzimidazole (CID 177293185) is 1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[2,3-f][1]benzothiol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)-2H-benzimidazole.

What is the SMILES notation for 1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[2,3-f][1]benzothiol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)-2H-benzimidazole?

The canonical SMILES for 1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[2,3-f][1]benzothiol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)-2H-benzimidazole is CC(C)(C)c1ccnc(-c2c3cc(Oc4cccc(N5CN(c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc65)c4)sc3cc3ccsc23)c1.

What is the InChIKey of 1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[2,3-f][1]benzothiol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)-2H-benzimidazole?

The InChIKey is JOZYQMCDAQWKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H39N3OS2/c1-50(2,3)36-24-26-51-42(29-36)47-41-31-46(56-45(41)28-35-25-27-55-49(35)47)54-38-19-12-18-37(30-38)52-32-53(44-23-11-10-22-43(44)52)48-39(33-14-6-4-7-15-33)20-13-21-40(48)34-16-8-5-9-17-34/h4-31H,32H2,1-3H3.

What are the key properties of 1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[2,3-f][1]benzothiol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)-2H-benzimidazole?

1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[2,3-f][1]benzothiol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)-2H-benzimidazole has a molecular weight of 762.02 g/mol, XLogP of 14.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[2,3-f][1]benzothiol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)-2H-benzimidazole is sourced from PubChem (CID 177293185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).