benzene-1,2,3,4,5,6-hexacarboxylate;hexakis(3-ethyl-2-phenyl-1H-imidazol-3-ium)

C78H78N12O12 — CID 141137679

IUPACbenzene-1,2,3,4,5,6-hexacarboxylate;hexakis(3-ethyl-2-phenyl-1H-imidazol-3-ium)
SMILESCC[n+]1cc[nH]c1-c1ccccc1.CC[n+]1cc[nH]c1-c1ccccc1.CC[n+]1cc[nH]c1-c1ccccc1.CC[n+]1cc[nH]c1-c1ccccc1.CC[n+]1cc[nH]c1-c1ccccc1.CC[n+]1cc[nH]c1-c1ccccc1.O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]
InChIInChI=1S/C12H6O12.6C11H12N2/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18;6*1-2-13-9-8-12-11(13)10-6-4-3-5-7-10/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24);6*3-9H,2H2,1H3
InChIKeyUTCSULFVDFWRII-UHFFFAOYSA-N
MW1375.55 g/mol
LogP3.80
Rot. Bonds18

About benzene-1,2,3,4,5,6-hexacarboxylate;hexakis(3-ethyl-2-phenyl-1H-imidazol-3-ium)

benzene-1,2,3,4,5,6-hexacarboxylate;hexakis(3-ethyl-2-phenyl-1H-imidazol-3-ium) (PubChem CID 141137679) has the molecular formula C78H78N12O12 and a molecular weight of 1375.55 g/mol. Its IUPAC name is benzene-1,2,3,4,5,6-hexacarboxylate;hexakis(3-ethyl-2-phenyl-1H-imidazol-3-ium).

Molecular Properties

Compound Namebenzene-1,2,3,4,5,6-hexacarboxylate;hexakis(3-ethyl-2-phenyl-1H-imidazol-3-ium)
PubChem CID141137679
Molecular FormulaC78H78N12O12
Molecular Weight1375.55 g/mol
Exact Mass1374.59
IUPAC Namebenzene-1,2,3,4,5,6-hexacarboxylate;hexakis(3-ethyl-2-phenyl-1H-imidazol-3-ium)
SMILESCC[n+]1cc[nH]c1-c1ccccc1.CC[n+]1cc[nH]c1-c1ccccc1.CC[n+]1cc[nH]c1-c1ccccc1.CC[n+]1cc[nH]c1-c1ccccc1.CC[n+]1cc[nH]c1-c1ccccc1.CC[n+]1cc[nH]c1-c1ccccc1.O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]
InChIInChI=1S/C12H6O12.6C11H12N2/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18;6*1-2-13-9-8-12-11(13)10-6-4-3-5-7-10/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24);6*3-9H,2H2,1H3
InChIKeyUTCSULFVDFWRII-UHFFFAOYSA-N
XLogP3.80
TPSA358.80 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001375.55
LogP ≤ 53.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-2-phenyl-1H-imidazol-3-ium
CID 15865415
3-butyl-2-phenyl-1H-imidazol-3-ium acetate
CID 161168434
3-(2-phenyl-1H-imidazol-3-ium-3-yl)propanoate
CID 3402114
3-benzyl-2-phenyl-1H-imidazol-3-ium
CID 139534668
3-benzyl-2-phenyl-1H-imidazol-3-ium;hydrochloride
CID 172758395
bis(1,1'-biphenyl);carbonate
CID 23514328
3-(2-undecyl-1H-imidazol-3-ium-3-yl)propanenitrile benzoate
CID 157407361
1,1'-biphenyl;palladium(2+);diacetate
CID 173036521
zinc;phenol;propanoate
CID 174753936
2,3-diphenyl-1H-imidazol-3-ium tetrafluoroborate
CID 23126920
2-(4-bromophenyl)-3-heptyl-1H-imidazol-3-ium
CID 68631413
2-(3-phenacyl-1H-imidazol-3-ium-2-yl)-1-phenylethanone
CID 87884288

Frequently Asked Questions

What is the IUPAC name of benzene-1,2,3,4,5,6-hexacarboxylate;hexakis(3-ethyl-2-phenyl-1H-imidazol-3-ium)?
The IUPAC name of benzene-1,2,3,4,5,6-hexacarboxylate;hexakis(3-ethyl-2-phenyl-1H-imidazol-3-ium) (CID 141137679) is benzene-1,2,3,4,5,6-hexacarboxylate;hexakis(3-ethyl-2-phenyl-1H-imidazol-3-ium).
What is the SMILES notation for benzene-1,2,3,4,5,6-hexacarboxylate;hexakis(3-ethyl-2-phenyl-1H-imidazol-3-ium)?
The canonical SMILES for benzene-1,2,3,4,5,6-hexacarboxylate;hexakis(3-ethyl-2-phenyl-1H-imidazol-3-ium) is CC[n+]1cc[nH]c1-c1ccccc1.CC[n+]1cc[nH]c1-c1ccccc1.CC[n+]1cc[nH]c1-c1ccccc1.CC[n+]1cc[nH]c1-c1ccccc1.CC[n+]1cc[nH]c1-c1ccccc1.CC[n+]1cc[nH]c1-c1ccccc1.O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-].
What is the InChIKey of benzene-1,2,3,4,5,6-hexacarboxylate;hexakis(3-ethyl-2-phenyl-1H-imidazol-3-ium)?
The InChIKey is UTCSULFVDFWRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6O12.6C11H12N2/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18;6*1-2-13-9-8-12-11(13)10-6-4-3-5-7-10/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24);6*3-9H,2H2,1H3.
What are the key properties of benzene-1,2,3,4,5,6-hexacarboxylate;hexakis(3-ethyl-2-phenyl-1H-imidazol-3-ium)?
benzene-1,2,3,4,5,6-hexacarboxylate;hexakis(3-ethyl-2-phenyl-1H-imidazol-3-ium) has a molecular weight of 1375.55 g/mol, XLogP of 3.80, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,3,4,5,6-hexacarboxylate;hexakis(3-ethyl-2-phenyl-1H-imidazol-3-ium) is sourced from PubChem (CID 141137679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).