2,6-bis(1H-benzimidazol-2-yl)-4-tert-butylphenol

C24H22N4O — CID 2195919

IUPAC2,6-bis(1H-benzimidazol-2-yl)-4-tert-butylphenol
SMILESCC(C)(C)c1cc(-c2nc3ccccc3[nH]2)c(O)c(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C24H22N4O/c1-24(2,3)14-12-15(22-25-17-8-4-5-9-18(17)26-22)21(29)16(13-14)23-27-19-10-6-7-11-20(19)28-23/h4-13,29H,1-3H3,(H,25,26)(H,27,28)
InChIKeyMPNAVBYDGRSIRI-UHFFFAOYSA-N
MW382.47 g/mol
LogP5.78
Rot. Bonds2

About 2,6-bis(1H-benzimidazol-2-yl)-4-tert-butylphenol

2,6-bis(1H-benzimidazol-2-yl)-4-tert-butylphenol (PubChem CID 2195919) has the molecular formula C24H22N4O and a molecular weight of 382.47 g/mol. Its IUPAC name is 2,6-bis(1H-benzimidazol-2-yl)-4-tert-butylphenol.

Molecular Properties

Compound Name2,6-bis(1H-benzimidazol-2-yl)-4-tert-butylphenol
PubChem CID2195919
Molecular FormulaC24H22N4O
Molecular Weight382.47 g/mol
Exact Mass382.18
IUPAC Name2,6-bis(1H-benzimidazol-2-yl)-4-tert-butylphenol
SMILESCC(C)(C)c1cc(-c2nc3ccccc3[nH]2)c(O)c(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C24H22N4O/c1-24(2,3)14-12-15(22-25-17-8-4-5-9-18(17)26-22)21(29)16(13-14)23-27-19-10-6-7-11-20(19)28-23/h4-13,29H,1-3H3,(H,25,26)(H,27,28)
InChIKeyMPNAVBYDGRSIRI-UHFFFAOYSA-N
XLogP5.78
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.47
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(1H-benzimidazol-2-yl)-4-tert-butylphenol?
The IUPAC name of 2,6-bis(1H-benzimidazol-2-yl)-4-tert-butylphenol (CID 2195919) is 2,6-bis(1H-benzimidazol-2-yl)-4-tert-butylphenol.
What is the SMILES notation for 2,6-bis(1H-benzimidazol-2-yl)-4-tert-butylphenol?
The canonical SMILES for 2,6-bis(1H-benzimidazol-2-yl)-4-tert-butylphenol is CC(C)(C)c1cc(-c2nc3ccccc3[nH]2)c(O)c(-c2nc3ccccc3[nH]2)c1.
What is the InChIKey of 2,6-bis(1H-benzimidazol-2-yl)-4-tert-butylphenol?
The InChIKey is MPNAVBYDGRSIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O/c1-24(2,3)14-12-15(22-25-17-8-4-5-9-18(17)26-22)21(29)16(13-14)23-27-19-10-6-7-11-20(19)28-23/h4-13,29H,1-3H3,(H,25,26)(H,27,28).
What are the key properties of 2,6-bis(1H-benzimidazol-2-yl)-4-tert-butylphenol?
2,6-bis(1H-benzimidazol-2-yl)-4-tert-butylphenol has a molecular weight of 382.47 g/mol, XLogP of 5.78, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(1H-benzimidazol-2-yl)-4-tert-butylphenol is sourced from PubChem (CID 2195919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).