bis(cyclohexane-1,3,5-tricarboxylic acid);tris(4-(2-pyridin-4-ylethyl)pyridine)

C54H60N6O12 — CID 139145873

IUPACbis(cyclohexane-1,3,5-tricarboxylic acid);tris(4-(2-pyridin-4-ylethyl)pyridine)
SMILESO=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(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1
InChIInChI=1S/3C12H12N2.2C9H12O6/c3*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h3*3-10H,1-2H2;2*4-6H,1-3H2,(H,10,11)(H,12,13)(H,14,15)/t;;;2*4-,5+,6-
InChIKeyQEMHMZLXHMLMGE-HOCLNDJUSA-N
MW985.10 g/mol
LogP7.33
Rot. Bonds15

About bis(cyclohexane-1,3,5-tricarboxylic acid);tris(4-(2-pyridin-4-ylethyl)pyridine)

bis(cyclohexane-1,3,5-tricarboxylic acid);tris(4-(2-pyridin-4-ylethyl)pyridine) (PubChem CID 139145873) has the molecular formula C54H60N6O12 and a molecular weight of 985.10 g/mol. Its IUPAC name is bis(cyclohexane-1,3,5-tricarboxylic acid);tris(4-(2-pyridin-4-ylethyl)pyridine).

Molecular Properties

Compound Namebis(cyclohexane-1,3,5-tricarboxylic acid);tris(4-(2-pyridin-4-ylethyl)pyridine)
PubChem CID139145873
Molecular FormulaC54H60N6O12
Molecular Weight985.10 g/mol
Exact Mass984.43
IUPAC Namebis(cyclohexane-1,3,5-tricarboxylic acid);tris(4-(2-pyridin-4-ylethyl)pyridine)
SMILESO=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(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1
InChIInChI=1S/3C12H12N2.2C9H12O6/c3*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h3*3-10H,1-2H2;2*4-6H,1-3H2,(H,10,11)(H,12,13)(H,14,15)/t;;;2*4-,5+,6-
InChIKeyQEMHMZLXHMLMGE-HOCLNDJUSA-N
XLogP7.33
TPSA301.14 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500985.10
LogP ≤ 57.33
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-(2-pyridin-4-ylethyl)pyridine)?
The IUPAC name of bis(cyclohexane-1,3,5-tricarboxylic acid);tris(4-(2-pyridin-4-ylethyl)pyridine) (CID 139145873) is bis(cyclohexane-1,3,5-tricarboxylic acid);tris(4-(2-pyridin-4-ylethyl)pyridine).
What is the SMILES notation for bis(cyclohexane-1,3,5-tricarboxylic acid);tris(4-(2-pyridin-4-ylethyl)pyridine)?
The canonical SMILES for bis(cyclohexane-1,3,5-tricarboxylic acid);tris(4-(2-pyridin-4-ylethyl)pyridine) is 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(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1.
What is the InChIKey of bis(cyclohexane-1,3,5-tricarboxylic acid);tris(4-(2-pyridin-4-ylethyl)pyridine)?
The InChIKey is QEMHMZLXHMLMGE-HOCLNDJUSA-N. The full InChI is InChI=1S/3C12H12N2.2C9H12O6/c3*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h3*3-10H,1-2H2;2*4-6H,1-3H2,(H,10,11)(H,12,13)(H,14,15)/t;;;2*4-,5+,6-.
What are the key properties of bis(cyclohexane-1,3,5-tricarboxylic acid);tris(4-(2-pyridin-4-ylethyl)pyridine)?
bis(cyclohexane-1,3,5-tricarboxylic acid);tris(4-(2-pyridin-4-ylethyl)pyridine) has a molecular weight of 985.10 g/mol, XLogP of 7.33, 15 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-(2-pyridin-4-ylethyl)pyridine) is sourced from PubChem (CID 139145873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).