cyclobutane-1,2,3,4-tetracarboxylic acid;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)

C32H28N4O8 — CID 139040776

IUPACcyclobutane-1,2,3,4-tetracarboxylic acid;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)
SMILESC(=C/c1ccncc1)\c1ccncc1.C(=C/c1ccncc1)\c1ccncc1.O=C(O)[C@H]1[C@@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)O
InChIInChI=1S/2C12H10N2.C8H8O8/c2*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;9-5(10)1-2(6(11)12)4(8(15)16)3(1)7(13)14/h2*1-10H;1-4H,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/b2*2-1+;/t;;1-,2+,3-,4+
InChIKeyIPUYLVKWSYLCMO-CQIRPKMVSA-N
MW596.60 g/mol
LogP4.10
Rot. Bonds8

About cyclobutane-1,2,3,4-tetracarboxylic acid;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)

cyclobutane-1,2,3,4-tetracarboxylic acid;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine) (PubChem CID 139040776) has the molecular formula C32H28N4O8 and a molecular weight of 596.60 g/mol. Its IUPAC name is cyclobutane-1,2,3,4-tetracarboxylic acid;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine).

Molecular Properties

Compound Namecyclobutane-1,2,3,4-tetracarboxylic acid;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)
PubChem CID139040776
Molecular FormulaC32H28N4O8
Molecular Weight596.60 g/mol
Exact Mass596.19
IUPAC Namecyclobutane-1,2,3,4-tetracarboxylic acid;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)
SMILESC(=C/c1ccncc1)\c1ccncc1.C(=C/c1ccncc1)\c1ccncc1.O=C(O)[C@H]1[C@@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)O
InChIInChI=1S/2C12H10N2.C8H8O8/c2*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;9-5(10)1-2(6(11)12)4(8(15)16)3(1)7(13)14/h2*1-10H;1-4H,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/b2*2-1+;/t;;1-,2+,3-,4+
InChIKeyIPUYLVKWSYLCMO-CQIRPKMVSA-N
XLogP4.10
TPSA200.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.60
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of cyclobutane-1,2,3,4-tetracarboxylic acid;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)?
The IUPAC name of cyclobutane-1,2,3,4-tetracarboxylic acid;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine) (CID 139040776) is cyclobutane-1,2,3,4-tetracarboxylic acid;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine).
What is the SMILES notation for cyclobutane-1,2,3,4-tetracarboxylic acid;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)?
The canonical SMILES for cyclobutane-1,2,3,4-tetracarboxylic acid;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine) is C(=C/c1ccncc1)\c1ccncc1.C(=C/c1ccncc1)\c1ccncc1.O=C(O)[C@H]1[C@@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)O.
What is the InChIKey of cyclobutane-1,2,3,4-tetracarboxylic acid;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)?
The InChIKey is IPUYLVKWSYLCMO-CQIRPKMVSA-N. The full InChI is InChI=1S/2C12H10N2.C8H8O8/c2*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;9-5(10)1-2(6(11)12)4(8(15)16)3(1)7(13)14/h2*1-10H;1-4H,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/b2*2-1+;/t;;1-,2+,3-,4+.
What are the key properties of cyclobutane-1,2,3,4-tetracarboxylic acid;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)?
cyclobutane-1,2,3,4-tetracarboxylic acid;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine) has a molecular weight of 596.60 g/mol, XLogP of 4.10, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutane-1,2,3,4-tetracarboxylic acid;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine) is sourced from PubChem (CID 139040776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).