bis(cyclohexane-1,3,5-tricarboxylic acid);tris(4-pyridin-4-ylpyridine);hydrate

C48H50N6O13 — CID 139145918

IUPACbis(cyclohexane-1,3,5-tricarboxylic acid);tris(4-pyridin-4-ylpyridine);hydrate
SMILESO.O=C(O)[C@H]1C[C@@H](C(=O)O)C[C@@H](C(=O)O)C1.O=C(O)[C@H]1C[C@@H](C(=O)O)C[C@@H](C(=O)O)C1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/3C10H8N2.2C9H12O6.H2O/c3*1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;/h3*1-8H;2*4-6H,1-3H2,(H,10,11)(H,12,13)(H,14,15);1H2/t;;;2*4-,5+,6-;
InChIKeyISNICCHCEGUIPZ-BRQSEOJTSA-N
MW918.96 g/mol
LogP6.15
Rot. Bonds9

About bis(cyclohexane-1,3,5-tricarboxylic acid);tris(4-pyridin-4-ylpyridine);hydrate

bis(cyclohexane-1,3,5-tricarboxylic acid);tris(4-pyridin-4-ylpyridine);hydrate (PubChem CID 139145918) has the molecular formula C48H50N6O13 and a molecular weight of 918.96 g/mol. Its IUPAC name is bis(cyclohexane-1,3,5-tricarboxylic acid);tris(4-pyridin-4-ylpyridine);hydrate.

Molecular Properties

Compound Namebis(cyclohexane-1,3,5-tricarboxylic acid);tris(4-pyridin-4-ylpyridine);hydrate
PubChem CID139145918
Molecular FormulaC48H50N6O13
Molecular Weight918.96 g/mol
Exact Mass918.34
IUPAC Namebis(cyclohexane-1,3,5-tricarboxylic acid);tris(4-pyridin-4-ylpyridine);hydrate
SMILESO.O=C(O)[C@H]1C[C@@H](C(=O)O)C[C@@H](C(=O)O)C1.O=C(O)[C@H]1C[C@@H](C(=O)O)C[C@@H](C(=O)O)C1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/3C10H8N2.2C9H12O6.H2O/c3*1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;/h3*1-8H;2*4-6H,1-3H2,(H,10,11)(H,12,13)(H,14,15);1H2/t;;;2*4-,5+,6-;
InChIKeyISNICCHCEGUIPZ-BRQSEOJTSA-N
XLogP6.15
TPSA332.64 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500918.96
LogP ≤ 56.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of bis(cyclohexane-1,3,5-tricarboxylic acid);tris(4-pyridin-4-ylpyridine);hydrate?
The IUPAC name of bis(cyclohexane-1,3,5-tricarboxylic acid);tris(4-pyridin-4-ylpyridine);hydrate (CID 139145918) is bis(cyclohexane-1,3,5-tricarboxylic acid);tris(4-pyridin-4-ylpyridine);hydrate.
What is the SMILES notation for bis(cyclohexane-1,3,5-tricarboxylic acid);tris(4-pyridin-4-ylpyridine);hydrate?
The canonical SMILES for bis(cyclohexane-1,3,5-tricarboxylic acid);tris(4-pyridin-4-ylpyridine);hydrate is O.O=C(O)[C@H]1C[C@@H](C(=O)O)C[C@@H](C(=O)O)C1.O=C(O)[C@H]1C[C@@H](C(=O)O)C[C@@H](C(=O)O)C1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of bis(cyclohexane-1,3,5-tricarboxylic acid);tris(4-pyridin-4-ylpyridine);hydrate?
The InChIKey is ISNICCHCEGUIPZ-BRQSEOJTSA-N. The full InChI is InChI=1S/3C10H8N2.2C9H12O6.H2O/c3*1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;/h3*1-8H;2*4-6H,1-3H2,(H,10,11)(H,12,13)(H,14,15);1H2/t;;;2*4-,5+,6-;.
What are the key properties of bis(cyclohexane-1,3,5-tricarboxylic acid);tris(4-pyridin-4-ylpyridine);hydrate?
bis(cyclohexane-1,3,5-tricarboxylic acid);tris(4-pyridin-4-ylpyridine);hydrate has a molecular weight of 918.96 g/mol, XLogP of 6.15, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclohexane-1,3,5-tricarboxylic acid);tris(4-pyridin-4-ylpyridine);hydrate is sourced from PubChem (CID 139145918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).