1-[2,6-di(propan-2-yl)phenyl]-2-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]sulfanylphenyl]benzimidazole

C44H38N4S — CID 140593650

About 1-[2,6-di(propan-2-yl)phenyl]-2-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]sulfanylphenyl]benzimidazole

1-[2,6-di(propan-2-yl)phenyl]-2-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]sulfanylphenyl]benzimidazole (PubChem CID 140593650) has the molecular formula C44H38N4S and a molecular weight of 654.88 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-2-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]sulfanylphenyl]benzimidazole.

Molecular Properties

• Compound Name: 1-[2,6-di(propan-2-yl)phenyl]-2-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]sulfanylphenyl]benzimidazole
• PubChem CID: 140593650
• Molecular Formula: C44H38N4S
• Molecular Weight: 654.88 g/mol
• Exact Mass: 654.28
• IUPAC Name: 1-[2,6-di(propan-2-yl)phenyl]-2-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]sulfanylphenyl]benzimidazole
• SMILES: CC(C)c1cccc(C(C)C)c1-n1c(-c2cccc(Sc3cccc(-c4nc5ccccc5n4-c4ccccc4)c3)c2)nc2ccccc21
• InChI: InChI=1S/C44H38N4S/c1-29(2)36-21-14-22-37(30(3)4)42(36)48-41-26-11-9-24-39(41)46-44(48)32-16-13-20-35(28-32)49-34-19-12-15-31(27-34)43-45-38-23-8-10-25-40(38)47(43)33-17-6-5-7-18-33/h5-30H,1-4H3
• InChIKey: UQKVBVFUWZMINP-UHFFFAOYSA-N
• XLogP: 12.10
• TPSA: 35.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.88
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]sulfanylphenyl]benzimidazole?

The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]sulfanylphenyl]benzimidazole (CID 140593650) is 1-[2,6-di(propan-2-yl)phenyl]-2-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]sulfanylphenyl]benzimidazole.

What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-2-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]sulfanylphenyl]benzimidazole?

The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-2-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]sulfanylphenyl]benzimidazole is CC(C)c1cccc(C(C)C)c1-n1c(-c2cccc(Sc3cccc(-c4nc5ccccc5n4-c4ccccc4)c3)c2)nc2ccccc21.

What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-2-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]sulfanylphenyl]benzimidazole?

The InChIKey is UQKVBVFUWZMINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N4S/c1-29(2)36-21-14-22-37(30(3)4)42(36)48-41-26-11-9-24-39(41)46-44(48)32-16-13-20-35(28-32)49-34-19-12-15-31(27-34)43-45-38-23-8-10-25-40(38)47(43)33-17-6-5-7-18-33/h5-30H,1-4H3.

What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-2-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]sulfanylphenyl]benzimidazole?

1-[2,6-di(propan-2-yl)phenyl]-2-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]sulfanylphenyl]benzimidazole has a molecular weight of 654.88 g/mol, XLogP of 12.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-di(propan-2-yl)phenyl]-2-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]sulfanylphenyl]benzimidazole is sourced from PubChem (CID 140593650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).