6-[4-[(E)-2-[3,5-bis[(E)-2-[4-(5-phenyl-2-pyridinyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]pyridine-3-carboxylic acid

C58H41N3O2 — CID 126638478

IUPAC6-[4-[(E)-2-[3,5-bis[(E)-2-[4-(5-phenyl-2-pyridinyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccc(/C=C/c3cc(/C=C/c4ccc(-c5ccc(-c6ccccc6)cn5)cc4)cc(/C=C/c4ccc(-c5ccc(-c6ccccc6)cn5)cc4)c3)cc2)nc1
InChIInChI=1S/C58H41N3O2/c62-58(63)54-31-34-57(61-40-54)51-27-21-43(22-28-51)13-16-46-36-44(14-11-41-17-23-49(24-18-41)55-32-29-52(38-59-55)47-7-3-1-4-8-47)35-45(37-46)15-12-42-19-25-50(26-20-42)56-33-30-53(39-60-56)48-9-5-2-6-10-48/h1-40H,(H,62,63)/b14-11+,15-12+,16-13+
InChIKeyFLNPNGBEQDFECY-DABLZPOSSA-N
MW811.99 g/mol
LogP14.42
Rot. Bonds12

About 6-[4-[(E)-2-[3,5-bis[(E)-2-[4-(5-phenyl-2-pyridinyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]pyridine-3-carboxylic acid

6-[4-[(E)-2-[3,5-bis[(E)-2-[4-(5-phenyl-2-pyridinyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]pyridine-3-carboxylic acid (PubChem CID 126638478) has the molecular formula C58H41N3O2 and a molecular weight of 811.99 g/mol. Its IUPAC name is 6-[4-[(E)-2-[3,5-bis[(E)-2-[4-(5-phenyl-2-pyridinyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[(E)-2-[3,5-bis[(E)-2-[4-(5-phenyl-2-pyridinyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]pyridine-3-carboxylic acid
PubChem CID126638478
Molecular FormulaC58H41N3O2
Molecular Weight811.99 g/mol
Exact Mass811.32
IUPAC Name6-[4-[(E)-2-[3,5-bis[(E)-2-[4-(5-phenyl-2-pyridinyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccc(/C=C/c3cc(/C=C/c4ccc(-c5ccc(-c6ccccc6)cn5)cc4)cc(/C=C/c4ccc(-c5ccc(-c6ccccc6)cn5)cc4)c3)cc2)nc1
InChIInChI=1S/C58H41N3O2/c62-58(63)54-31-34-57(61-40-54)51-27-21-43(22-28-51)13-16-46-36-44(14-11-41-17-23-49(24-18-41)55-32-29-52(38-59-55)47-7-3-1-4-8-47)35-45(37-46)15-12-42-19-25-50(26-20-42)56-33-30-53(39-60-56)48-9-5-2-6-10-48/h1-40H,(H,62,63)/b14-11+,15-12+,16-13+
InChIKeyFLNPNGBEQDFECY-DABLZPOSSA-N
XLogP14.42
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.99
LogP ≤ 514.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(E)-2-[3,5-bis[(E)-2-[4-(5-phenyl-2-pyridinyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[(E)-2-[3,5-bis[(E)-2-[4-(5-phenyl-2-pyridinyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]pyridine-3-carboxylic acid (CID 126638478) is 6-[4-[(E)-2-[3,5-bis[(E)-2-[4-(5-phenyl-2-pyridinyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[(E)-2-[3,5-bis[(E)-2-[4-(5-phenyl-2-pyridinyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[(E)-2-[3,5-bis[(E)-2-[4-(5-phenyl-2-pyridinyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]pyridine-3-carboxylic acid is O=C(O)c1ccc(-c2ccc(/C=C/c3cc(/C=C/c4ccc(-c5ccc(-c6ccccc6)cn5)cc4)cc(/C=C/c4ccc(-c5ccc(-c6ccccc6)cn5)cc4)c3)cc2)nc1.
What is the InChIKey of 6-[4-[(E)-2-[3,5-bis[(E)-2-[4-(5-phenyl-2-pyridinyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]pyridine-3-carboxylic acid?
The InChIKey is FLNPNGBEQDFECY-DABLZPOSSA-N. The full InChI is InChI=1S/C58H41N3O2/c62-58(63)54-31-34-57(61-40-54)51-27-21-43(22-28-51)13-16-46-36-44(14-11-41-17-23-49(24-18-41)55-32-29-52(38-59-55)47-7-3-1-4-8-47)35-45(37-46)15-12-42-19-25-50(26-20-42)56-33-30-53(39-60-56)48-9-5-2-6-10-48/h1-40H,(H,62,63)/b14-11+,15-12+,16-13+.
What are the key properties of 6-[4-[(E)-2-[3,5-bis[(E)-2-[4-(5-phenyl-2-pyridinyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]pyridine-3-carboxylic acid?
6-[4-[(E)-2-[3,5-bis[(E)-2-[4-(5-phenyl-2-pyridinyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]pyridine-3-carboxylic acid has a molecular weight of 811.99 g/mol, XLogP of 14.42, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(E)-2-[3,5-bis[(E)-2-[4-(5-phenyl-2-pyridinyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 126638478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).