benzene-1,2,4-tricarboxylic acid;tris(1-benzyl-2-phenylimidazole)

C57H48N6O6 — CID 173037307

IUPACbenzene-1,2,4-tricarboxylic acid;tris(1-benzyl-2-phenylimidazole)
SMILESO=C(O)c1ccc(C(=O)O)c(C(=O)O)c1.c1ccc(Cn2ccnc2-c2ccccc2)cc1.c1ccc(Cn2ccnc2-c2ccccc2)cc1.c1ccc(Cn2ccnc2-c2ccccc2)cc1
InChIInChI=1S/3C16H14N2.C9H6O6/c3*1-3-7-14(8-4-1)13-18-12-11-17-16(18)15-9-5-2-6-10-15;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h3*1-12H,13H2;1-3H,(H,10,11)(H,12,13)(H,14,15)
InChIKeyBIHBYNQAPULWAL-UHFFFAOYSA-N
MW913.05 g/mol
LogP11.58
Rot. Bonds12

About benzene-1,2,4-tricarboxylic acid;tris(1-benzyl-2-phenylimidazole)

benzene-1,2,4-tricarboxylic acid;tris(1-benzyl-2-phenylimidazole) (PubChem CID 173037307) has the molecular formula C57H48N6O6 and a molecular weight of 913.05 g/mol. Its IUPAC name is benzene-1,2,4-tricarboxylic acid;tris(1-benzyl-2-phenylimidazole).

Molecular Properties

Compound Namebenzene-1,2,4-tricarboxylic acid;tris(1-benzyl-2-phenylimidazole)
PubChem CID173037307
Molecular FormulaC57H48N6O6
Molecular Weight913.05 g/mol
Exact Mass912.36
IUPAC Namebenzene-1,2,4-tricarboxylic acid;tris(1-benzyl-2-phenylimidazole)
SMILESO=C(O)c1ccc(C(=O)O)c(C(=O)O)c1.c1ccc(Cn2ccnc2-c2ccccc2)cc1.c1ccc(Cn2ccnc2-c2ccccc2)cc1.c1ccc(Cn2ccnc2-c2ccccc2)cc1
InChIInChI=1S/3C16H14N2.C9H6O6/c3*1-3-7-14(8-4-1)13-18-12-11-17-16(18)15-9-5-2-6-10-15;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h3*1-12H,13H2;1-3H,(H,10,11)(H,12,13)(H,14,15)
InChIKeyBIHBYNQAPULWAL-UHFFFAOYSA-N
XLogP11.58
TPSA165.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.05
LogP ≤ 511.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[2-(4-chlorophenyl)imidazol-1-yl]methyl]benzoic acid
CID 82560578
1-benzyl-2-phenylimidazole;formic acid
CID 158419728
benzene-1,2,4-tricarboxylic acid;tris(1-(2-phenylimidazol-1-yl)ethanamine)
CID 175423042
4-[(2-phenylimidazol-1-yl)methyl]pyridine
CID 67150298
3-[[2-(4-nitrophenyl)imidazol-1-yl]methyl]benzoic acid
CID 82560637
4-[[2-(3-acetamidophenyl)imidazol-1-yl]methyl]benzoic acid
CID 82559468
1-[(4-chlorophenyl)methyl]-2-phenylimidazole
CID 3042995
N-[4-(1-benzylimidazol-2-yl)phenyl]acetamide
CID 82559363
2-[[2-(4-tert-butylphenyl)imidazol-1-yl]methyl]benzoic acid
CID 82560688
2-[[2-(4-fluorophenyl)imidazol-1-yl]methyl]benzoic acid
CID 82560539
4-[[2-(2-fluorophenyl)imidazol-1-yl]methyl]benzoic acid
CID 82560528
[3-[(2-phenylimidazol-1-yl)methyl]phenyl]methanamine
CID 61069749

Frequently Asked Questions

What is the IUPAC name of benzene-1,2,4-tricarboxylic acid;tris(1-benzyl-2-phenylimidazole)?
The IUPAC name of benzene-1,2,4-tricarboxylic acid;tris(1-benzyl-2-phenylimidazole) (CID 173037307) is benzene-1,2,4-tricarboxylic acid;tris(1-benzyl-2-phenylimidazole).
What is the SMILES notation for benzene-1,2,4-tricarboxylic acid;tris(1-benzyl-2-phenylimidazole)?
The canonical SMILES for benzene-1,2,4-tricarboxylic acid;tris(1-benzyl-2-phenylimidazole) is O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1.c1ccc(Cn2ccnc2-c2ccccc2)cc1.c1ccc(Cn2ccnc2-c2ccccc2)cc1.c1ccc(Cn2ccnc2-c2ccccc2)cc1.
What is the InChIKey of benzene-1,2,4-tricarboxylic acid;tris(1-benzyl-2-phenylimidazole)?
The InChIKey is BIHBYNQAPULWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C16H14N2.C9H6O6/c3*1-3-7-14(8-4-1)13-18-12-11-17-16(18)15-9-5-2-6-10-15;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h3*1-12H,13H2;1-3H,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of benzene-1,2,4-tricarboxylic acid;tris(1-benzyl-2-phenylimidazole)?
benzene-1,2,4-tricarboxylic acid;tris(1-benzyl-2-phenylimidazole) has a molecular weight of 913.05 g/mol, XLogP of 11.58, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,4-tricarboxylic acid;tris(1-benzyl-2-phenylimidazole) is sourced from PubChem (CID 173037307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).