3-[5-[4-[4-[2-(3-hydroxyphenyl)-4-(4-nitrophenyl)-1H-imidazol-5-yl]phenoxy]phenyl]-4-(4-nitrophenyl)-1H-imidazol-2-yl]phenol

C42H28N6O7 — CID 135510187

IUPAC3-[5-[4-[4-[2-(3-hydroxyphenyl)-4-(4-nitrophenyl)-1H-imidazol-5-yl]phenoxy]phenyl]-4-(4-nitrophenyl)-1H-imidazol-2-yl]phenol
SMILESO=[N+]([O-])c1ccc(-c2nc(-c3cccc(O)c3)[nH]c2-c2ccc(Oc3ccc(-c4[nH]c(-c5cccc(O)c5)nc4-c4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1
InChIInChI=1S/C42H28N6O7/c49-33-5-1-3-29(23-33)41-43-37(25-7-15-31(16-8-25)47(51)52)39(45-41)27-11-19-35(20-12-27)55-36-21-13-28(14-22-36)40-38(26-9-17-32(18-10-26)48(53)54)44-42(46-40)30-4-2-6-34(50)24-30/h1-24,49-50H,(H,43,45)(H,44,46)
InChIKeyXDTGGVJROSCGHN-UHFFFAOYSA-N
MW728.72 g/mol
LogP10.15
Rot. Bonds10

About 3-[5-[4-[4-[2-(3-hydroxyphenyl)-4-(4-nitrophenyl)-1H-imidazol-5-yl]phenoxy]phenyl]-4-(4-nitrophenyl)-1H-imidazol-2-yl]phenol

3-[5-[4-[4-[2-(3-hydroxyphenyl)-4-(4-nitrophenyl)-1H-imidazol-5-yl]phenoxy]phenyl]-4-(4-nitrophenyl)-1H-imidazol-2-yl]phenol (PubChem CID 135510187) has the molecular formula C42H28N6O7 and a molecular weight of 728.72 g/mol. Its IUPAC name is 3-[5-[4-[4-[2-(3-hydroxyphenyl)-4-(4-nitrophenyl)-1H-imidazol-5-yl]phenoxy]phenyl]-4-(4-nitrophenyl)-1H-imidazol-2-yl]phenol.

Molecular Properties

Compound Name3-[5-[4-[4-[2-(3-hydroxyphenyl)-4-(4-nitrophenyl)-1H-imidazol-5-yl]phenoxy]phenyl]-4-(4-nitrophenyl)-1H-imidazol-2-yl]phenol
PubChem CID135510187
Molecular FormulaC42H28N6O7
Molecular Weight728.72 g/mol
Exact Mass728.20
IUPAC Name3-[5-[4-[4-[2-(3-hydroxyphenyl)-4-(4-nitrophenyl)-1H-imidazol-5-yl]phenoxy]phenyl]-4-(4-nitrophenyl)-1H-imidazol-2-yl]phenol
SMILESO=[N+]([O-])c1ccc(-c2nc(-c3cccc(O)c3)[nH]c2-c2ccc(Oc3ccc(-c4[nH]c(-c5cccc(O)c5)nc4-c4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1
InChIInChI=1S/C42H28N6O7/c49-33-5-1-3-29(23-33)41-43-37(25-7-15-31(16-8-25)47(51)52)39(45-41)27-11-19-35(20-12-27)55-36-21-13-28(14-22-36)40-38(26-9-17-32(18-10-26)48(53)54)44-42(46-40)30-4-2-6-34(50)24-30/h1-24,49-50H,(H,43,45)(H,44,46)
InChIKeyXDTGGVJROSCGHN-UHFFFAOYSA-N
XLogP10.15
TPSA193.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.72
LogP ≤ 510.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-[4-[4-[2-(4-carboxyphenyl)-5-(4-nitrophenyl)-1H-imidazol-4-yl]phenoxy]phenyl]-5-(4-nitrophenyl)-1H-imidazol-2-yl]benzoic acid
CID 11980146
4-[4-[4-[4-[2-(4-carboxyphenyl)-4-(4-nitrophenyl)-1H-imidazol-5-yl]phenoxy]phenyl]-5-(4-nitrophenyl)-1H-imidazol-2-yl]benzoic acid
CID 135645773
4-(4-nitrophenyl)-2-[4-[4-(4-nitrophenyl)-5-phenyl-1H-imidazol-2-yl]phenyl]-5-phenyl-1H-imidazole
CID 135420019
methanol;bis(2-(4-nitrophenyl)-4,5-diphenyl-1H-imidazole)
CID 139060721
4,5-bis(4-iodophenyl)-2-(4-nitrophenyl)-1H-imidazole
CID 177443254
2-[3-(4-nitrophenoxy)phenyl]-1H-benzimidazole
CID 132847259
3-(4-nitrophenyl)phenol
CID 15743438
4,5-bis(4-chlorophenyl)-2-(4-nitrophenyl)-1H-imidazole
CID 2832814
4-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]aniline
CID 141021158
4-[4-(4-aminophenyl)-2-[4-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]phenyl]-1H-imidazol-5-yl]aniline
CID 101105768
2-(3-methoxy-4-phenylmethoxyphenyl)-5-[4-(4-nitrophenyl)phenyl]-4-phenyl-1H-imidazole
CID 4921922
3-[4-(6-methoxynaphthalen-2-yl)-5-pyridin-4-yl-1H-imidazol-2-yl]phenol
CID 57341687

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[4-[2-(3-hydroxyphenyl)-4-(4-nitrophenyl)-1H-imidazol-5-yl]phenoxy]phenyl]-4-(4-nitrophenyl)-1H-imidazol-2-yl]phenol?
The IUPAC name of 3-[5-[4-[4-[2-(3-hydroxyphenyl)-4-(4-nitrophenyl)-1H-imidazol-5-yl]phenoxy]phenyl]-4-(4-nitrophenyl)-1H-imidazol-2-yl]phenol (CID 135510187) is 3-[5-[4-[4-[2-(3-hydroxyphenyl)-4-(4-nitrophenyl)-1H-imidazol-5-yl]phenoxy]phenyl]-4-(4-nitrophenyl)-1H-imidazol-2-yl]phenol.
What is the SMILES notation for 3-[5-[4-[4-[2-(3-hydroxyphenyl)-4-(4-nitrophenyl)-1H-imidazol-5-yl]phenoxy]phenyl]-4-(4-nitrophenyl)-1H-imidazol-2-yl]phenol?
The canonical SMILES for 3-[5-[4-[4-[2-(3-hydroxyphenyl)-4-(4-nitrophenyl)-1H-imidazol-5-yl]phenoxy]phenyl]-4-(4-nitrophenyl)-1H-imidazol-2-yl]phenol is O=[N+]([O-])c1ccc(-c2nc(-c3cccc(O)c3)[nH]c2-c2ccc(Oc3ccc(-c4[nH]c(-c5cccc(O)c5)nc4-c4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1.
What is the InChIKey of 3-[5-[4-[4-[2-(3-hydroxyphenyl)-4-(4-nitrophenyl)-1H-imidazol-5-yl]phenoxy]phenyl]-4-(4-nitrophenyl)-1H-imidazol-2-yl]phenol?
The InChIKey is XDTGGVJROSCGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N6O7/c49-33-5-1-3-29(23-33)41-43-37(25-7-15-31(16-8-25)47(51)52)39(45-41)27-11-19-35(20-12-27)55-36-21-13-28(14-22-36)40-38(26-9-17-32(18-10-26)48(53)54)44-42(46-40)30-4-2-6-34(50)24-30/h1-24,49-50H,(H,43,45)(H,44,46).
What are the key properties of 3-[5-[4-[4-[2-(3-hydroxyphenyl)-4-(4-nitrophenyl)-1H-imidazol-5-yl]phenoxy]phenyl]-4-(4-nitrophenyl)-1H-imidazol-2-yl]phenol?
3-[5-[4-[4-[2-(3-hydroxyphenyl)-4-(4-nitrophenyl)-1H-imidazol-5-yl]phenoxy]phenyl]-4-(4-nitrophenyl)-1H-imidazol-2-yl]phenol has a molecular weight of 728.72 g/mol, XLogP of 10.15, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[4-[2-(3-hydroxyphenyl)-4-(4-nitrophenyl)-1H-imidazol-5-yl]phenoxy]phenyl]-4-(4-nitrophenyl)-1H-imidazol-2-yl]phenol is sourced from PubChem (CID 135510187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).