2-[6-[2-[2-[2,5-dihydroxy-4-(6-methyl-3,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1H-benzimidazol-2-yl]-5-methylbenzene-1,4-diol

C39H26F6N8O4 — CID 135997146

IUPAC2-[6-[2-[2-[2,5-dihydroxy-4-(6-methyl-3,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1H-benzimidazol-2-yl]-5-methylbenzene-1,4-diol
SMILESCc1nc2cc3nc(-c4cc(O)c(-c5nc6ccc(C(c7ccc8nc(-c9cc(O)c(C)cc9O)[nH]c8c7)(C(F)(F)F)C(F)(F)F)cc6[nH]5)cc4O)[nH]c3cc2[nH]1
InChIInChI=1S/C39H26F6N8O4/c1-15-7-31(55)19(10-30(15)54)34-48-22-5-3-17(8-24(22)50-34)37(38(40,41)42,39(43,44)45)18-4-6-23-25(9-18)51-35(49-23)20-11-33(57)21(12-32(20)56)36-52-28-13-26-27(14-29(28)53-36)47-16(2)46-26/h3-14,54-57H,1-2H3,(H,46,47)(H,48,50)(H,49,51)(H,52,53)
InChIKeyJGDJUGOLFDPGBL-UHFFFAOYSA-N
MW784.68 g/mol
LogP9.04
Rot. Bonds5

About 2-[6-[2-[2-[2,5-dihydroxy-4-(6-methyl-3,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1H-benzimidazol-2-yl]-5-methylbenzene-1,4-diol

2-[6-[2-[2-[2,5-dihydroxy-4-(6-methyl-3,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1H-benzimidazol-2-yl]-5-methylbenzene-1,4-diol (PubChem CID 135997146) has the molecular formula C39H26F6N8O4 and a molecular weight of 784.68 g/mol. Its IUPAC name is 2-[6-[2-[2-[2,5-dihydroxy-4-(6-methyl-3,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1H-benzimidazol-2-yl]-5-methylbenzene-1,4-diol.

Molecular Properties

Compound Name2-[6-[2-[2-[2,5-dihydroxy-4-(6-methyl-3,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1H-benzimidazol-2-yl]-5-methylbenzene-1,4-diol
PubChem CID135997146
Molecular FormulaC39H26F6N8O4
Molecular Weight784.68 g/mol
Exact Mass784.20
IUPAC Name2-[6-[2-[2-[2,5-dihydroxy-4-(6-methyl-3,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1H-benzimidazol-2-yl]-5-methylbenzene-1,4-diol
SMILESCc1nc2cc3nc(-c4cc(O)c(-c5nc6ccc(C(c7ccc8nc(-c9cc(O)c(C)cc9O)[nH]c8c7)(C(F)(F)F)C(F)(F)F)cc6[nH]5)cc4O)[nH]c3cc2[nH]1
InChIInChI=1S/C39H26F6N8O4/c1-15-7-31(55)19(10-30(15)54)34-48-22-5-3-17(8-24(22)50-34)37(38(40,41)42,39(43,44)45)18-4-6-23-25(9-18)51-35(49-23)20-11-33(57)21(12-32(20)56)36-52-28-13-26-27(14-29(28)53-36)47-16(2)46-26/h3-14,54-57H,1-2H3,(H,46,47)(H,48,50)(H,49,51)(H,52,53)
InChIKeyJGDJUGOLFDPGBL-UHFFFAOYSA-N
XLogP9.04
TPSA195.64 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.68
LogP ≤ 59.04
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[2-[2,5-dihydroxy-4-(6-methyl-3,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1H-benzimidazol-2-yl]-5-methylbenzene-1,4-diol?
The IUPAC name of 2-[6-[2-[2-[2,5-dihydroxy-4-(6-methyl-3,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1H-benzimidazol-2-yl]-5-methylbenzene-1,4-diol (CID 135997146) is 2-[6-[2-[2-[2,5-dihydroxy-4-(6-methyl-3,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1H-benzimidazol-2-yl]-5-methylbenzene-1,4-diol.
What is the SMILES notation for 2-[6-[2-[2-[2,5-dihydroxy-4-(6-methyl-3,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1H-benzimidazol-2-yl]-5-methylbenzene-1,4-diol?
The canonical SMILES for 2-[6-[2-[2-[2,5-dihydroxy-4-(6-methyl-3,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1H-benzimidazol-2-yl]-5-methylbenzene-1,4-diol is Cc1nc2cc3nc(-c4cc(O)c(-c5nc6ccc(C(c7ccc8nc(-c9cc(O)c(C)cc9O)[nH]c8c7)(C(F)(F)F)C(F)(F)F)cc6[nH]5)cc4O)[nH]c3cc2[nH]1.
What is the InChIKey of 2-[6-[2-[2-[2,5-dihydroxy-4-(6-methyl-3,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1H-benzimidazol-2-yl]-5-methylbenzene-1,4-diol?
The InChIKey is JGDJUGOLFDPGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26F6N8O4/c1-15-7-31(55)19(10-30(15)54)34-48-22-5-3-17(8-24(22)50-34)37(38(40,41)42,39(43,44)45)18-4-6-23-25(9-18)51-35(49-23)20-11-33(57)21(12-32(20)56)36-52-28-13-26-27(14-29(28)53-36)47-16(2)46-26/h3-14,54-57H,1-2H3,(H,46,47)(H,48,50)(H,49,51)(H,52,53).
What are the key properties of 2-[6-[2-[2-[2,5-dihydroxy-4-(6-methyl-3,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1H-benzimidazol-2-yl]-5-methylbenzene-1,4-diol?
2-[6-[2-[2-[2,5-dihydroxy-4-(6-methyl-3,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1H-benzimidazol-2-yl]-5-methylbenzene-1,4-diol has a molecular weight of 784.68 g/mol, XLogP of 9.04, 5 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[2-[2,5-dihydroxy-4-(6-methyl-3,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1H-benzimidazol-2-yl]-5-methylbenzene-1,4-diol is sourced from PubChem (CID 135997146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).