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

C53H37N3O4 — CID 126638882

IUPAC6-[4-[(E)-2-[3-[(E)-2-[4-(5-carboxy-2-pyridinyl)phenyl]ethenyl]-5-[(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(C(=O)O)cn5)cc4)cc(/C=C/c4ccc(-c5ccc(-c6ccccc6)cn5)cc4)c3)cc2)nc1
InChIInChI=1S/C53H37N3O4/c57-52(58)47-25-28-50(55-34-47)44-20-14-37(15-21-44)7-10-40-30-39(9-6-36-12-18-43(19-13-36)49-27-24-46(33-54-49)42-4-2-1-3-5-42)31-41(32-40)11-8-38-16-22-45(23-17-38)51-29-26-48(35-56-51)53(59)60/h1-35H,(H,57,58)(H,59,60)/b9-6+,10-7+,11-8+
InChIKeyVTUOOQQFQZSKIL-CVHBYRGMSA-N
MW779.90 g/mol
LogP12.45
Rot. Bonds12

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

6-[4-[(E)-2-[3-[(E)-2-[4-(5-carboxy-2-pyridinyl)phenyl]ethenyl]-5-[(E)-2-[4-(5-phenyl-2-pyridinyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]pyridine-3-carboxylic acid (PubChem CID 126638882) has the molecular formula C53H37N3O4 and a molecular weight of 779.90 g/mol. Its IUPAC name is 6-[4-[(E)-2-[3-[(E)-2-[4-(5-carboxy-2-pyridinyl)phenyl]ethenyl]-5-[(E)-2-[4-(5-phenyl-2-pyridinyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[(E)-2-[3-[(E)-2-[4-(5-carboxy-2-pyridinyl)phenyl]ethenyl]-5-[(E)-2-[4-(5-phenyl-2-pyridinyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]pyridine-3-carboxylic acid
PubChem CID126638882
Molecular FormulaC53H37N3O4
Molecular Weight779.90 g/mol
Exact Mass779.28
IUPAC Name6-[4-[(E)-2-[3-[(E)-2-[4-(5-carboxy-2-pyridinyl)phenyl]ethenyl]-5-[(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(C(=O)O)cn5)cc4)cc(/C=C/c4ccc(-c5ccc(-c6ccccc6)cn5)cc4)c3)cc2)nc1
InChIInChI=1S/C53H37N3O4/c57-52(58)47-25-28-50(55-34-47)44-20-14-37(15-21-44)7-10-40-30-39(9-6-36-12-18-43(19-13-36)49-27-24-46(33-54-49)42-4-2-1-3-5-42)31-41(32-40)11-8-38-16-22-45(23-17-38)51-29-26-48(35-56-51)53(59)60/h1-35H,(H,57,58)(H,59,60)/b9-6+,10-7+,11-8+
InChIKeyVTUOOQQFQZSKIL-CVHBYRGMSA-N
XLogP12.45
TPSA113.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.90
LogP ≤ 512.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(E)-2-[4-(5-carboxy-2-pyridinyl)phenyl]ethenyl]-5-[(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-[(E)-2-[4-(5-carboxy-2-pyridinyl)phenyl]ethenyl]-5-[(E)-2-[4-(5-phenyl-2-pyridinyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]pyridine-3-carboxylic acid (CID 126638882) is 6-[4-[(E)-2-[3-[(E)-2-[4-(5-carboxy-2-pyridinyl)phenyl]ethenyl]-5-[(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-[(E)-2-[4-(5-carboxy-2-pyridinyl)phenyl]ethenyl]-5-[(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-[(E)-2-[4-(5-carboxy-2-pyridinyl)phenyl]ethenyl]-5-[(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(C(=O)O)cn5)cc4)cc(/C=C/c4ccc(-c5ccc(-c6ccccc6)cn5)cc4)c3)cc2)nc1.
What is the InChIKey of 6-[4-[(E)-2-[3-[(E)-2-[4-(5-carboxy-2-pyridinyl)phenyl]ethenyl]-5-[(E)-2-[4-(5-phenyl-2-pyridinyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]pyridine-3-carboxylic acid?
The InChIKey is VTUOOQQFQZSKIL-CVHBYRGMSA-N. The full InChI is InChI=1S/C53H37N3O4/c57-52(58)47-25-28-50(55-34-47)44-20-14-37(15-21-44)7-10-40-30-39(9-6-36-12-18-43(19-13-36)49-27-24-46(33-54-49)42-4-2-1-3-5-42)31-41(32-40)11-8-38-16-22-45(23-17-38)51-29-26-48(35-56-51)53(59)60/h1-35H,(H,57,58)(H,59,60)/b9-6+,10-7+,11-8+.
What are the key properties of 6-[4-[(E)-2-[3-[(E)-2-[4-(5-carboxy-2-pyridinyl)phenyl]ethenyl]-5-[(E)-2-[4-(5-phenyl-2-pyridinyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]pyridine-3-carboxylic acid?
6-[4-[(E)-2-[3-[(E)-2-[4-(5-carboxy-2-pyridinyl)phenyl]ethenyl]-5-[(E)-2-[4-(5-phenyl-2-pyridinyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]pyridine-3-carboxylic acid has a molecular weight of 779.90 g/mol, XLogP of 12.45, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(E)-2-[3-[(E)-2-[4-(5-carboxy-2-pyridinyl)phenyl]ethenyl]-5-[(E)-2-[4-(5-phenyl-2-pyridinyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 126638882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).