benzene-1,2,4-tricarboxylic acid;tris(1-(2-phenylimidazol-1-yl)ethanamine)

C42H45N9O6 — CID 175423042

IUPACbenzene-1,2,4-tricarboxylic acid;tris(1-(2-phenylimidazol-1-yl)ethanamine)
SMILESCC(N)n1ccnc1-c1ccccc1.CC(N)n1ccnc1-c1ccccc1.CC(N)n1ccnc1-c1ccccc1.O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/3C11H13N3.C9H6O6/c3*1-9(12)14-8-7-13-11(14)10-5-3-2-4-6-10;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h3*2-9H,12H2,1H3;1-3H,(H,10,11)(H,12,13)(H,14,15)
InChIKeyHFAUGOMSIMWKFV-UHFFFAOYSA-N
MW771.88 g/mol
LogP6.86
Rot. Bonds9

About benzene-1,2,4-tricarboxylic acid;tris(1-(2-phenylimidazol-1-yl)ethanamine)

benzene-1,2,4-tricarboxylic acid;tris(1-(2-phenylimidazol-1-yl)ethanamine) (PubChem CID 175423042) has the molecular formula C42H45N9O6 and a molecular weight of 771.88 g/mol. Its IUPAC name is benzene-1,2,4-tricarboxylic acid;tris(1-(2-phenylimidazol-1-yl)ethanamine).

Molecular Properties

Compound Namebenzene-1,2,4-tricarboxylic acid;tris(1-(2-phenylimidazol-1-yl)ethanamine)
PubChem CID175423042
Molecular FormulaC42H45N9O6
Molecular Weight771.88 g/mol
Exact Mass771.35
IUPAC Namebenzene-1,2,4-tricarboxylic acid;tris(1-(2-phenylimidazol-1-yl)ethanamine)
SMILESCC(N)n1ccnc1-c1ccccc1.CC(N)n1ccnc1-c1ccccc1.CC(N)n1ccnc1-c1ccccc1.O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/3C11H13N3.C9H6O6/c3*1-9(12)14-8-7-13-11(14)10-5-3-2-4-6-10;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h3*2-9H,12H2,1H3;1-3H,(H,10,11)(H,12,13)(H,14,15)
InChIKeyHFAUGOMSIMWKFV-UHFFFAOYSA-N
XLogP6.86
TPSA243.42 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500771.88
LogP ≤ 56.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Related Compounds

benzene-1,2,4-tricarboxylic acid;tris(1-benzyl-2-phenylimidazole)
CID 173037307
2-(2-phenylimidazol-1-yl)butanoic acid
CID 61069183
2-phenyl-1-propan-2-ylimidazole
CID 12997870
5-(1-propan-2-ylimidazol-2-yl)benzene-1,3-dicarboxylic acid
CID 122560785
2-(2-methylimidazole-1-carbonyl)terephthalic acid
CID 825495
3-(2-phenylimidazol-1-yl)butanoic acid
CID 53211630
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
4-(2-carboxybenzoyl)benzene-1,3-dicarboxylic acid
CID 143439046
2-[2-(3-methylphenyl)imidazol-1-yl]propanamide
CID 82559003
4-methylbenzene-1,3-dicarboxylic acid;phthalic acid
CID 162069170
4-(1-methylimidazol-2-yl)benzoic acid
CID 23009409
4-[2-(4-methylphenyl)-2-oxoacetyl]phthalic acid
CID 70344518

Frequently Asked Questions

What is the IUPAC name of benzene-1,2,4-tricarboxylic acid;tris(1-(2-phenylimidazol-1-yl)ethanamine)?
The IUPAC name of benzene-1,2,4-tricarboxylic acid;tris(1-(2-phenylimidazol-1-yl)ethanamine) (CID 175423042) is benzene-1,2,4-tricarboxylic acid;tris(1-(2-phenylimidazol-1-yl)ethanamine).
What is the SMILES notation for benzene-1,2,4-tricarboxylic acid;tris(1-(2-phenylimidazol-1-yl)ethanamine)?
The canonical SMILES for benzene-1,2,4-tricarboxylic acid;tris(1-(2-phenylimidazol-1-yl)ethanamine) is CC(N)n1ccnc1-c1ccccc1.CC(N)n1ccnc1-c1ccccc1.CC(N)n1ccnc1-c1ccccc1.O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of benzene-1,2,4-tricarboxylic acid;tris(1-(2-phenylimidazol-1-yl)ethanamine)?
The InChIKey is HFAUGOMSIMWKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H13N3.C9H6O6/c3*1-9(12)14-8-7-13-11(14)10-5-3-2-4-6-10;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h3*2-9H,12H2,1H3;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-(2-phenylimidazol-1-yl)ethanamine)?
benzene-1,2,4-tricarboxylic acid;tris(1-(2-phenylimidazol-1-yl)ethanamine) has a molecular weight of 771.88 g/mol, XLogP of 6.86, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,4-tricarboxylic acid;tris(1-(2-phenylimidazol-1-yl)ethanamine) is sourced from PubChem (CID 175423042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).