2-[2,4,5-tris(1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole

C34H22N8 — CID 78319297

IUPAC2-[2,4,5-tris(1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole
SMILESc1ccc2[nH]c(-c3cc(-c4nc5ccccc5[nH]4)c(-c4nc5ccccc5[nH]4)cc3-c3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/C34H22N8/c1-2-10-24-23(9-1)35-31(36-24)19-17-21(33-39-27-13-5-6-14-28(27)40-33)22(34-41-29-15-7-8-16-30(29)42-34)18-20(19)32-37-25-11-3-4-12-26(25)38-32/h1-18H,(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKeyWJLIOFRVNVQHCX-UHFFFAOYSA-N
MW542.61 g/mol
LogP7.86
Rot. Bonds4

About 2-[2,4,5-tris(1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole

2-[2,4,5-tris(1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole (PubChem CID 78319297) has the molecular formula C34H22N8 and a molecular weight of 542.61 g/mol. Its IUPAC name is 2-[2,4,5-tris(1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[2,4,5-tris(1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole
PubChem CID78319297
Molecular FormulaC34H22N8
Molecular Weight542.61 g/mol
Exact Mass542.20
IUPAC Name2-[2,4,5-tris(1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole
SMILESc1ccc2[nH]c(-c3cc(-c4nc5ccccc5[nH]4)c(-c4nc5ccccc5[nH]4)cc3-c3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/C34H22N8/c1-2-10-24-23(9-1)35-31(36-24)19-17-21(33-39-27-13-5-6-14-28(27)40-33)22(34-41-29-15-7-8-16-30(29)42-34)18-20(19)32-37-25-11-3-4-12-26(25)38-32/h1-18H,(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKeyWJLIOFRVNVQHCX-UHFFFAOYSA-N
XLogP7.86
TPSA114.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.61
LogP ≤ 57.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4,5-tris(1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole?
The IUPAC name of 2-[2,4,5-tris(1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole (CID 78319297) is 2-[2,4,5-tris(1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole.
What is the SMILES notation for 2-[2,4,5-tris(1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole?
The canonical SMILES for 2-[2,4,5-tris(1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole is c1ccc2[nH]c(-c3cc(-c4nc5ccccc5[nH]4)c(-c4nc5ccccc5[nH]4)cc3-c3nc4ccccc4[nH]3)nc2c1.
What is the InChIKey of 2-[2,4,5-tris(1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole?
The InChIKey is WJLIOFRVNVQHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22N8/c1-2-10-24-23(9-1)35-31(36-24)19-17-21(33-39-27-13-5-6-14-28(27)40-33)22(34-41-29-15-7-8-16-30(29)42-34)18-20(19)32-37-25-11-3-4-12-26(25)38-32/h1-18H,(H,35,36)(H,37,38)(H,39,40)(H,41,42).
What are the key properties of 2-[2,4,5-tris(1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole?
2-[2,4,5-tris(1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole has a molecular weight of 542.61 g/mol, XLogP of 7.86, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4,5-tris(1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole is sourced from PubChem (CID 78319297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).