hexakis(4-aminobenzoic acid);tris(1,4,7,10,13,16-hexaoxacyclooctadecane)

C78H114N6O30 — CID 139064226

IUPAChexakis(4-aminobenzoic acid);tris(1,4,7,10,13,16-hexaoxacyclooctadecane)
SMILESC1COCCOCCOCCOCCOCCO1.C1COCCOCCOCCOCCOCCO1.C1COCCOCCOCCOCCOCCO1.Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1
InChIInChI=1S/3C12H24O6.6C7H7NO2/c3*1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1;6*8-6-3-1-5(2-4-6)7(9)10/h3*1-12H2;6*1-4H,8H2,(H,9,10)
InChIKeyJIZYMLSCYNDVCX-UHFFFAOYSA-N
MW1615.78 g/mol
LogP6.10
Rot. Bonds6

About hexakis(4-aminobenzoic acid);tris(1,4,7,10,13,16-hexaoxacyclooctadecane)

hexakis(4-aminobenzoic acid);tris(1,4,7,10,13,16-hexaoxacyclooctadecane) (PubChem CID 139064226) has the molecular formula C78H114N6O30 and a molecular weight of 1615.78 g/mol. Its IUPAC name is hexakis(4-aminobenzoic acid);tris(1,4,7,10,13,16-hexaoxacyclooctadecane).

Molecular Properties

Compound Namehexakis(4-aminobenzoic acid);tris(1,4,7,10,13,16-hexaoxacyclooctadecane)
PubChem CID139064226
Molecular FormulaC78H114N6O30
Molecular Weight1615.78 g/mol
Exact Mass1614.76
IUPAC Namehexakis(4-aminobenzoic acid);tris(1,4,7,10,13,16-hexaoxacyclooctadecane)
SMILESC1COCCOCCOCCOCCOCCO1.C1COCCOCCOCCOCCOCCO1.C1COCCOCCOCCOCCOCCO1.Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1
InChIInChI=1S/3C12H24O6.6C7H7NO2/c3*1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1;6*8-6-3-1-5(2-4-6)7(9)10/h3*1-12H2;6*1-4H,8H2,(H,9,10)
InChIKeyJIZYMLSCYNDVCX-UHFFFAOYSA-N
XLogP6.10
TPSA546.06 Ų
H-Bond Donors12
H-Bond Acceptors30
Rotatable Bonds6
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001615.78
LogP ≤ 56.10
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexakis(4-aminobenzoic acid);tris(1,4,7,10,13,16-hexaoxacyclooctadecane)?
The IUPAC name of hexakis(4-aminobenzoic acid);tris(1,4,7,10,13,16-hexaoxacyclooctadecane) (CID 139064226) is hexakis(4-aminobenzoic acid);tris(1,4,7,10,13,16-hexaoxacyclooctadecane).
What is the SMILES notation for hexakis(4-aminobenzoic acid);tris(1,4,7,10,13,16-hexaoxacyclooctadecane)?
The canonical SMILES for hexakis(4-aminobenzoic acid);tris(1,4,7,10,13,16-hexaoxacyclooctadecane) is C1COCCOCCOCCOCCOCCO1.C1COCCOCCOCCOCCOCCO1.C1COCCOCCOCCOCCOCCO1.Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1.
What is the InChIKey of hexakis(4-aminobenzoic acid);tris(1,4,7,10,13,16-hexaoxacyclooctadecane)?
The InChIKey is JIZYMLSCYNDVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H24O6.6C7H7NO2/c3*1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1;6*8-6-3-1-5(2-4-6)7(9)10/h3*1-12H2;6*1-4H,8H2,(H,9,10).
What are the key properties of hexakis(4-aminobenzoic acid);tris(1,4,7,10,13,16-hexaoxacyclooctadecane)?
hexakis(4-aminobenzoic acid);tris(1,4,7,10,13,16-hexaoxacyclooctadecane) has a molecular weight of 1615.78 g/mol, XLogP of 6.10, 6 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(4-aminobenzoic acid);tris(1,4,7,10,13,16-hexaoxacyclooctadecane) is sourced from PubChem (CID 139064226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).