bis(3-hydroxybenzoic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)

C38H32N4O6 — CID 139144829

IUPACbis(3-hydroxybenzoic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)
SMILESC(=C/c1ccncc1)\c1ccncc1.C(=C/c1ccncc1)\c1ccncc1.O=C(O)c1cccc(O)c1.O=C(O)c1cccc(O)c1
InChIInChI=1S/2C12H10N2.2C7H6O3/c2*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*8-6-3-1-2-5(4-6)7(9)10/h2*1-10H;2*1-4,8H,(H,9,10)/b2*2-1+;;
InChIKeyREFAEZOIAAXMON-WOGKQDBSSA-N
MW640.70 g/mol
LogP7.47
Rot. Bonds6

About bis(3-hydroxybenzoic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)

bis(3-hydroxybenzoic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine) (PubChem CID 139144829) has the molecular formula C38H32N4O6 and a molecular weight of 640.70 g/mol. Its IUPAC name is bis(3-hydroxybenzoic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine).

Molecular Properties

Compound Namebis(3-hydroxybenzoic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)
PubChem CID139144829
Molecular FormulaC38H32N4O6
Molecular Weight640.70 g/mol
Exact Mass640.23
IUPAC Namebis(3-hydroxybenzoic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)
SMILESC(=C/c1ccncc1)\c1ccncc1.C(=C/c1ccncc1)\c1ccncc1.O=C(O)c1cccc(O)c1.O=C(O)c1cccc(O)c1
InChIInChI=1S/2C12H10N2.2C7H6O3/c2*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*8-6-3-1-2-5(4-6)7(9)10/h2*1-10H;2*1-4,8H,(H,9,10)/b2*2-1+;;
InChIKeyREFAEZOIAAXMON-WOGKQDBSSA-N
XLogP7.47
TPSA166.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.70
LogP ≤ 57.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(3-hydroxybenzoic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)?
The IUPAC name of bis(3-hydroxybenzoic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine) (CID 139144829) is bis(3-hydroxybenzoic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine).
What is the SMILES notation for bis(3-hydroxybenzoic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)?
The canonical SMILES for bis(3-hydroxybenzoic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine) is C(=C/c1ccncc1)\c1ccncc1.C(=C/c1ccncc1)\c1ccncc1.O=C(O)c1cccc(O)c1.O=C(O)c1cccc(O)c1.
What is the InChIKey of bis(3-hydroxybenzoic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)?
The InChIKey is REFAEZOIAAXMON-WOGKQDBSSA-N. The full InChI is InChI=1S/2C12H10N2.2C7H6O3/c2*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*8-6-3-1-2-5(4-6)7(9)10/h2*1-10H;2*1-4,8H,(H,9,10)/b2*2-1+;;.
What are the key properties of bis(3-hydroxybenzoic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)?
bis(3-hydroxybenzoic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine) has a molecular weight of 640.70 g/mol, XLogP of 7.47, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-hydroxybenzoic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine) is sourced from PubChem (CID 139144829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).