2-(4-ethoxyphenyl)-6-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole

C30H26N4O2 — CID 56999974

IUPAC2-(4-ethoxyphenyl)-6-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole
SMILESCCOc1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(OCC)cc6)[nH]c5c4)cc3[nH]2)cc1
InChIInChI=1S/C30H26N4O2/c1-3-35-23-11-5-19(6-12-23)29-31-25-15-9-21(17-27(25)33-29)22-10-16-26-28(18-22)34-30(32-26)20-7-13-24(14-8-20)36-4-2/h5-18H,3-4H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyXMDRBHDWCLHOGH-UHFFFAOYSA-N
MW474.56 g/mol
LogP7.24
Rot. Bonds7

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

2-(4-ethoxyphenyl)-6-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole (PubChem CID 56999974) has the molecular formula C30H26N4O2 and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-6-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-6-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole
PubChem CID56999974
Molecular FormulaC30H26N4O2
Molecular Weight474.56 g/mol
Exact Mass474.21
IUPAC Name2-(4-ethoxyphenyl)-6-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole
SMILESCCOc1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(OCC)cc6)[nH]c5c4)cc3[nH]2)cc1
InChIInChI=1S/C30H26N4O2/c1-3-35-23-11-5-19(6-12-23)29-31-25-15-9-21(17-27(25)33-29)22-10-16-26-28(18-22)34-30(32-26)20-7-13-24(14-8-20)36-4-2/h5-18H,3-4H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyXMDRBHDWCLHOGH-UHFFFAOYSA-N
XLogP7.24
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-6-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole?
The IUPAC name of 2-(4-ethoxyphenyl)-6-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole (CID 56999974) is 2-(4-ethoxyphenyl)-6-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole.
What is the SMILES notation for 2-(4-ethoxyphenyl)-6-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole?
The canonical SMILES for 2-(4-ethoxyphenyl)-6-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole is CCOc1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(OCC)cc6)[nH]c5c4)cc3[nH]2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-6-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole?
The InChIKey is XMDRBHDWCLHOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O2/c1-3-35-23-11-5-19(6-12-23)29-31-25-15-9-21(17-27(25)33-29)22-10-16-26-28(18-22)34-30(32-26)20-7-13-24(14-8-20)36-4-2/h5-18H,3-4H2,1-2H3,(H,31,33)(H,32,34).
What are the key properties of 2-(4-ethoxyphenyl)-6-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole?
2-(4-ethoxyphenyl)-6-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole has a molecular weight of 474.56 g/mol, XLogP of 7.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-6-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole is sourced from PubChem (CID 56999974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).