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

C44H28N6O9 — CID 11980146

IUPAC4-[4-[4-[4-[2-(4-carboxyphenyl)-5-(4-nitrophenyl)-1H-imidazol-4-yl]phenoxy]phenyl]-5-(4-nitrophenyl)-1H-imidazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(-c3ccc(Oc4ccc(-c5nc(-c6ccc(C(=O)O)cc6)[nH]c5-c5ccc([N+](=O)[O-])cc5)cc4)cc3)c(-c3ccc([N+](=O)[O-])cc3)[nH]2)cc1
InChIInChI=1S/C44H28N6O9/c51-43(52)31-5-1-29(2-6-31)41-45-37(25-9-17-33(18-10-25)49(55)56)39(47-41)27-13-21-35(22-14-27)59-36-23-15-28(16-24-36)40-38(26-11-19-34(20-12-26)50(57)58)46-42(48-40)30-3-7-32(8-4-30)44(53)54/h1-24H,(H,45,47)(H,46,48)(H,51,52)(H,53,54)
InChIKeyYPUORQSAKBWCRD-UHFFFAOYSA-N
MW784.74 g/mol
LogP10.14
Rot. Bonds12

About 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

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 (PubChem CID 11980146) has the molecular formula C44H28N6O9 and a molecular weight of 784.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[4-[4-[4-[2-(4-carboxyphenyl)-5-(4-nitrophenyl)-1H-imidazol-4-yl]phenoxy]phenyl]-5-(4-nitrophenyl)-1H-imidazol-2-yl]benzoic acid
PubChem CID11980146
Molecular FormulaC44H28N6O9
Molecular Weight784.74 g/mol
Exact Mass784.19
IUPAC Name4-[4-[4-[4-[2-(4-carboxyphenyl)-5-(4-nitrophenyl)-1H-imidazol-4-yl]phenoxy]phenyl]-5-(4-nitrophenyl)-1H-imidazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(-c3ccc(Oc4ccc(-c5nc(-c6ccc(C(=O)O)cc6)[nH]c5-c5ccc([N+](=O)[O-])cc5)cc4)cc3)c(-c3ccc([N+](=O)[O-])cc3)[nH]2)cc1
InChIInChI=1S/C44H28N6O9/c51-43(52)31-5-1-29(2-6-31)41-45-37(25-9-17-33(18-10-25)49(55)56)39(47-41)27-13-21-35(22-14-27)59-36-23-15-28(16-24-36)40-38(26-11-19-34(20-12-26)50(57)58)46-42(48-40)30-3-7-32(8-4-30)44(53)54/h1-24H,(H,45,47)(H,46,48)(H,51,52)(H,53,54)
InChIKeyYPUORQSAKBWCRD-UHFFFAOYSA-N
XLogP10.14
TPSA227.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.74
LogP ≤ 510.14
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)-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
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
methanol;bis(2-(4-nitrophenyl)-4,5-diphenyl-1H-imidazole)
CID 139060721
4,5-bis(4-iodophenyl)-2-(4-nitrophenyl)-1H-imidazole
CID 177443254
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
4-[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]benzoic acid
CID 155666200
4-[4-[4-[4-[2-(4-carboxyphenyl)-5-phenyl-1H-imidazol-4-yl]benzoyl]phenyl]-5-phenyl-1H-imidazol-2-yl]benzoic acid
CID 135533952
4-[4-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-5-yl]pyridine
CID 4712
2-(4-nitrophenyl)-3H-benzimidazole-5-carboxylic acid
CID 10612945

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1ccc(-c2nc(-c3ccc(Oc4ccc(-c5nc(-c6ccc(C(=O)O)cc6)[nH]c5-c5ccc([N+](=O)[O-])cc5)cc4)cc3)c(-c3ccc([N+](=O)[O-])cc3)[nH]2)cc1.
What is the InChIKey of 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?
The InChIKey is YPUORQSAKBWCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N6O9/c51-43(52)31-5-1-29(2-6-31)41-45-37(25-9-17-33(18-10-25)49(55)56)39(47-41)27-13-21-35(22-14-27)59-36-23-15-28(16-24-36)40-38(26-11-19-34(20-12-26)50(57)58)46-42(48-40)30-3-7-32(8-4-30)44(53)54/h1-24H,(H,45,47)(H,46,48)(H,51,52)(H,53,54).
What are the key properties of 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?
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 has a molecular weight of 784.74 g/mol, XLogP of 10.14, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11980146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).