2-[5-(1H-benzimidazol-2-yl)-4-(4-bromophenyl)-2,6-diphenyl-1,4-dihydropyridin-3-yl]-1H-benzimidazole

C37H26BrN5 — CID 4589276

IUPAC2-[5-(1H-benzimidazol-2-yl)-4-(4-bromophenyl)-2,6-diphenyl-1,4-dihydropyridin-3-yl]-1H-benzimidazole
SMILESBrc1ccc(C2C(c3nc4ccccc4[nH]3)=C(c3ccccc3)NC(c3ccccc3)=C2c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C37H26BrN5/c38-26-21-19-23(20-22-26)31-32(36-39-27-15-7-8-16-28(27)40-36)34(24-11-3-1-4-12-24)43-35(25-13-5-2-6-14-25)33(31)37-41-29-17-9-10-18-30(29)42-37/h1-22,31,43H,(H,39,40)(H,41,42)
InChIKeyITKFFIPGYOLLCK-UHFFFAOYSA-N
MW620.55 g/mol
LogP9.03
Rot. Bonds5

About 2-[5-(1H-benzimidazol-2-yl)-4-(4-bromophenyl)-2,6-diphenyl-1,4-dihydropyridin-3-yl]-1H-benzimidazole

2-[5-(1H-benzimidazol-2-yl)-4-(4-bromophenyl)-2,6-diphenyl-1,4-dihydropyridin-3-yl]-1H-benzimidazole (PubChem CID 4589276) has the molecular formula C37H26BrN5 and a molecular weight of 620.55 g/mol. Its IUPAC name is 2-[5-(1H-benzimidazol-2-yl)-4-(4-bromophenyl)-2,6-diphenyl-1,4-dihydropyridin-3-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[5-(1H-benzimidazol-2-yl)-4-(4-bromophenyl)-2,6-diphenyl-1,4-dihydropyridin-3-yl]-1H-benzimidazole
PubChem CID4589276
Molecular FormulaC37H26BrN5
Molecular Weight620.55 g/mol
Exact Mass619.14
IUPAC Name2-[5-(1H-benzimidazol-2-yl)-4-(4-bromophenyl)-2,6-diphenyl-1,4-dihydropyridin-3-yl]-1H-benzimidazole
SMILESBrc1ccc(C2C(c3nc4ccccc4[nH]3)=C(c3ccccc3)NC(c3ccccc3)=C2c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C37H26BrN5/c38-26-21-19-23(20-22-26)31-32(36-39-27-15-7-8-16-28(27)40-36)34(24-11-3-1-4-12-24)43-35(25-13-5-2-6-14-25)33(31)37-41-29-17-9-10-18-30(29)42-37/h1-22,31,43H,(H,39,40)(H,41,42)
InChIKeyITKFFIPGYOLLCK-UHFFFAOYSA-N
XLogP9.03
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.55
LogP ≤ 59.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1H-benzimidazol-2-yl)-4-(4-bromophenyl)-2,6-diphenyl-1,4-dihydropyridin-3-yl]-1H-benzimidazole?
The IUPAC name of 2-[5-(1H-benzimidazol-2-yl)-4-(4-bromophenyl)-2,6-diphenyl-1,4-dihydropyridin-3-yl]-1H-benzimidazole (CID 4589276) is 2-[5-(1H-benzimidazol-2-yl)-4-(4-bromophenyl)-2,6-diphenyl-1,4-dihydropyridin-3-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[5-(1H-benzimidazol-2-yl)-4-(4-bromophenyl)-2,6-diphenyl-1,4-dihydropyridin-3-yl]-1H-benzimidazole?
The canonical SMILES for 2-[5-(1H-benzimidazol-2-yl)-4-(4-bromophenyl)-2,6-diphenyl-1,4-dihydropyridin-3-yl]-1H-benzimidazole is Brc1ccc(C2C(c3nc4ccccc4[nH]3)=C(c3ccccc3)NC(c3ccccc3)=C2c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 2-[5-(1H-benzimidazol-2-yl)-4-(4-bromophenyl)-2,6-diphenyl-1,4-dihydropyridin-3-yl]-1H-benzimidazole?
The InChIKey is ITKFFIPGYOLLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26BrN5/c38-26-21-19-23(20-22-26)31-32(36-39-27-15-7-8-16-28(27)40-36)34(24-11-3-1-4-12-24)43-35(25-13-5-2-6-14-25)33(31)37-41-29-17-9-10-18-30(29)42-37/h1-22,31,43H,(H,39,40)(H,41,42).
What are the key properties of 2-[5-(1H-benzimidazol-2-yl)-4-(4-bromophenyl)-2,6-diphenyl-1,4-dihydropyridin-3-yl]-1H-benzimidazole?
2-[5-(1H-benzimidazol-2-yl)-4-(4-bromophenyl)-2,6-diphenyl-1,4-dihydropyridin-3-yl]-1H-benzimidazole has a molecular weight of 620.55 g/mol, XLogP of 9.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1H-benzimidazol-2-yl)-4-(4-bromophenyl)-2,6-diphenyl-1,4-dihydropyridin-3-yl]-1H-benzimidazole is sourced from PubChem (CID 4589276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).