bis(2-[(2-carboxyphenyl)disulfanyl]benzoic acid);tris((E)-1-pyridin-2-yl-N-[(E)-pyridin-2-ylmethylideneamino]methanimine)

C64H50N12O8S4 — CID 139194661

IUPACbis(2-[(2-carboxyphenyl)disulfanyl]benzoic acid);tris((E)-1-pyridin-2-yl-N-[(E)-pyridin-2-ylmethylideneamino]methanimine)
SMILESC(=N/N=C/c1ccccn1)\c1ccccn1.C(=N/N=C/c1ccccn1)\c1ccccn1.C(=N/N=C/c1ccccn1)\c1ccccn1.O=C(O)c1ccccc1SSc1ccccc1C(=O)O.O=C(O)c1ccccc1SSc1ccccc1C(=O)O
InChIInChI=1S/2C14H10O4S2.3C12H10N4/c2*15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18;3*1-3-7-13-11(5-1)9-15-16-10-12-6-2-4-8-14-12/h2*1-8H,(H,15,16)(H,17,18);3*1-10H/b;;3*15-9+,16-10+
InChIKeyAABUGWQQOHWMQP-YMKROBCQSA-N
MW1243.45 g/mol
LogP13.55
Rot. Bonds19

About bis(2-[(2-carboxyphenyl)disulfanyl]benzoic acid);tris((E)-1-pyridin-2-yl-N-[(E)-pyridin-2-ylmethylideneamino]methanimine)

bis(2-[(2-carboxyphenyl)disulfanyl]benzoic acid);tris((E)-1-pyridin-2-yl-N-[(E)-pyridin-2-ylmethylideneamino]methanimine) (PubChem CID 139194661) has the molecular formula C64H50N12O8S4 and a molecular weight of 1243.45 g/mol. Its IUPAC name is bis(2-[(2-carboxyphenyl)disulfanyl]benzoic acid);tris((E)-1-pyridin-2-yl-N-[(E)-pyridin-2-ylmethylideneamino]methanimine).

Molecular Properties

Compound Namebis(2-[(2-carboxyphenyl)disulfanyl]benzoic acid);tris((E)-1-pyridin-2-yl-N-[(E)-pyridin-2-ylmethylideneamino]methanimine)
PubChem CID139194661
Molecular FormulaC64H50N12O8S4
Molecular Weight1243.45 g/mol
Exact Mass1242.28
IUPAC Namebis(2-[(2-carboxyphenyl)disulfanyl]benzoic acid);tris((E)-1-pyridin-2-yl-N-[(E)-pyridin-2-ylmethylideneamino]methanimine)
SMILESC(=N/N=C/c1ccccn1)\c1ccccn1.C(=N/N=C/c1ccccn1)\c1ccccn1.C(=N/N=C/c1ccccn1)\c1ccccn1.O=C(O)c1ccccc1SSc1ccccc1C(=O)O.O=C(O)c1ccccc1SSc1ccccc1C(=O)O
InChIInChI=1S/2C14H10O4S2.3C12H10N4/c2*15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18;3*1-3-7-13-11(5-1)9-15-16-10-12-6-2-4-8-14-12/h2*1-8H,(H,15,16)(H,17,18);3*1-10H/b;;3*15-9+,16-10+
InChIKeyAABUGWQQOHWMQP-YMKROBCQSA-N
XLogP13.55
TPSA300.70 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001243.45
LogP ≤ 513.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-[(2-carboxyphenyl)disulfanyl]benzoic acid);tris((E)-1-pyridin-2-yl-N-[(E)-pyridin-2-ylmethylideneamino]methanimine)?
The IUPAC name of bis(2-[(2-carboxyphenyl)disulfanyl]benzoic acid);tris((E)-1-pyridin-2-yl-N-[(E)-pyridin-2-ylmethylideneamino]methanimine) (CID 139194661) is bis(2-[(2-carboxyphenyl)disulfanyl]benzoic acid);tris((E)-1-pyridin-2-yl-N-[(E)-pyridin-2-ylmethylideneamino]methanimine).
What is the SMILES notation for bis(2-[(2-carboxyphenyl)disulfanyl]benzoic acid);tris((E)-1-pyridin-2-yl-N-[(E)-pyridin-2-ylmethylideneamino]methanimine)?
The canonical SMILES for bis(2-[(2-carboxyphenyl)disulfanyl]benzoic acid);tris((E)-1-pyridin-2-yl-N-[(E)-pyridin-2-ylmethylideneamino]methanimine) is C(=N/N=C/c1ccccn1)\c1ccccn1.C(=N/N=C/c1ccccn1)\c1ccccn1.C(=N/N=C/c1ccccn1)\c1ccccn1.O=C(O)c1ccccc1SSc1ccccc1C(=O)O.O=C(O)c1ccccc1SSc1ccccc1C(=O)O.
What is the InChIKey of bis(2-[(2-carboxyphenyl)disulfanyl]benzoic acid);tris((E)-1-pyridin-2-yl-N-[(E)-pyridin-2-ylmethylideneamino]methanimine)?
The InChIKey is AABUGWQQOHWMQP-YMKROBCQSA-N. The full InChI is InChI=1S/2C14H10O4S2.3C12H10N4/c2*15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18;3*1-3-7-13-11(5-1)9-15-16-10-12-6-2-4-8-14-12/h2*1-8H,(H,15,16)(H,17,18);3*1-10H/b;;3*15-9+,16-10+.
What are the key properties of bis(2-[(2-carboxyphenyl)disulfanyl]benzoic acid);tris((E)-1-pyridin-2-yl-N-[(E)-pyridin-2-ylmethylideneamino]methanimine)?
bis(2-[(2-carboxyphenyl)disulfanyl]benzoic acid);tris((E)-1-pyridin-2-yl-N-[(E)-pyridin-2-ylmethylideneamino]methanimine) has a molecular weight of 1243.45 g/mol, XLogP of 13.55, 19 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[(2-carboxyphenyl)disulfanyl]benzoic acid);tris((E)-1-pyridin-2-yl-N-[(E)-pyridin-2-ylmethylideneamino]methanimine) is sourced from PubChem (CID 139194661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).