bis(cyclohexane-1,3,5-tricarboxylic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);4-(2-pyridin-4-ylethyl)pyridine

C54H56N6O12 — CID 139175698

IUPACbis(cyclohexane-1,3,5-tricarboxylic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);4-(2-pyridin-4-ylethyl)pyridine
SMILESC(=C/c1ccncc1)\c1ccncc1.C(=C/c1ccncc1)\c1ccncc1.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
InChIInChI=1S/C12H12N2.2C12H10N2.2C9H12O6/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/h3-10H,1-2H2;2*1-10H;2*4-6H,1-3H2,(H,10,11)(H,12,13)(H,14,15)/b;2*2-1+;;/t;;;2*4-,5+,6-
InChIKeyIIYVOISDMNRAJJ-GXNFHEOTSA-N
MW981.07 g/mol
LogP8.10
Rot. Bonds13

About bis(cyclohexane-1,3,5-tricarboxylic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);4-(2-pyridin-4-ylethyl)pyridine

bis(cyclohexane-1,3,5-tricarboxylic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);4-(2-pyridin-4-ylethyl)pyridine (PubChem CID 139175698) has the molecular formula C54H56N6O12 and a molecular weight of 981.07 g/mol. Its IUPAC name is bis(cyclohexane-1,3,5-tricarboxylic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);4-(2-pyridin-4-ylethyl)pyridine.

Molecular Properties

Compound Namebis(cyclohexane-1,3,5-tricarboxylic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);4-(2-pyridin-4-ylethyl)pyridine
PubChem CID139175698
Molecular FormulaC54H56N6O12
Molecular Weight981.07 g/mol
Exact Mass980.40
IUPAC Namebis(cyclohexane-1,3,5-tricarboxylic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);4-(2-pyridin-4-ylethyl)pyridine
SMILESC(=C/c1ccncc1)\c1ccncc1.C(=C/c1ccncc1)\c1ccncc1.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
InChIInChI=1S/C12H12N2.2C12H10N2.2C9H12O6/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/h3-10H,1-2H2;2*1-10H;2*4-6H,1-3H2,(H,10,11)(H,12,13)(H,14,15)/b;2*2-1+;;/t;;;2*4-,5+,6-
InChIKeyIIYVOISDMNRAJJ-GXNFHEOTSA-N
XLogP8.10
TPSA301.14 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500981.07
LogP ≤ 58.10
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);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);4-(2-pyridin-4-ylethyl)pyridine?
The IUPAC name of bis(cyclohexane-1,3,5-tricarboxylic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);4-(2-pyridin-4-ylethyl)pyridine (CID 139175698) is bis(cyclohexane-1,3,5-tricarboxylic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);4-(2-pyridin-4-ylethyl)pyridine.
What is the SMILES notation for bis(cyclohexane-1,3,5-tricarboxylic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);4-(2-pyridin-4-ylethyl)pyridine?
The canonical SMILES for bis(cyclohexane-1,3,5-tricarboxylic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);4-(2-pyridin-4-ylethyl)pyridine is C(=C/c1ccncc1)\c1ccncc1.C(=C/c1ccncc1)\c1ccncc1.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.
What is the InChIKey of bis(cyclohexane-1,3,5-tricarboxylic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);4-(2-pyridin-4-ylethyl)pyridine?
The InChIKey is IIYVOISDMNRAJJ-GXNFHEOTSA-N. The full InChI is InChI=1S/C12H12N2.2C12H10N2.2C9H12O6/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/h3-10H,1-2H2;2*1-10H;2*4-6H,1-3H2,(H,10,11)(H,12,13)(H,14,15)/b;2*2-1+;;/t;;;2*4-,5+,6-.
What are the key properties of bis(cyclohexane-1,3,5-tricarboxylic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);4-(2-pyridin-4-ylethyl)pyridine?
bis(cyclohexane-1,3,5-tricarboxylic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);4-(2-pyridin-4-ylethyl)pyridine has a molecular weight of 981.07 g/mol, XLogP of 8.10, 13 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);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);4-(2-pyridin-4-ylethyl)pyridine is sourced from PubChem (CID 139175698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).