5-[5-[3-[6-[(1E,3E)-4-cyano-1-(methylideneamino)penta-1,3-dien-2-yl]-3-pyridinyl]-5-[6-(5-cyano-3-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carbonitrile

C40H25N9 — CID 126541965

IUPAC5-[5-[3-[6-[(1E,3E)-4-cyano-1-(methylideneamino)penta-1,3-dien-2-yl]-3-pyridinyl]-5-[6-(5-cyano-3-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carbonitrile
SMILESC=N/C=C(\C=C(/C)C#N)c1ccc(-c2cc(-c3ccc(-c4cncc(C#N)c4)nc3)cc(-c3ccc(-c4cncc(C#N)c4)nc3)c2)cn1
InChIInChI=1S/C40H25N9/c1-26(15-41)9-35(20-44-2)38-6-3-29(23-47-38)32-12-33(30-4-7-39(48-24-30)36-10-27(16-42)18-45-21-36)14-34(13-32)31-5-8-40(49-25-31)37-11-28(17-43)19-46-22-37/h3-14,18-25H,2H2,1H3/b26-9+,35-20+
InChIKeyNNUWWVJOLBNHRT-VINUIQMWSA-N
MW631.70 g/mol
LogP8.25
Rot. Bonds8

About 5-[5-[3-[6-[(1E,3E)-4-cyano-1-(methylideneamino)penta-1,3-dien-2-yl]-3-pyridinyl]-5-[6-(5-cyano-3-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carbonitrile

5-[5-[3-[6-[(1E,3E)-4-cyano-1-(methylideneamino)penta-1,3-dien-2-yl]-3-pyridinyl]-5-[6-(5-cyano-3-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carbonitrile (PubChem CID 126541965) has the molecular formula C40H25N9 and a molecular weight of 631.70 g/mol. Its IUPAC name is 5-[5-[3-[6-[(1E,3E)-4-cyano-1-(methylideneamino)penta-1,3-dien-2-yl]-3-pyridinyl]-5-[6-(5-cyano-3-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[5-[3-[6-[(1E,3E)-4-cyano-1-(methylideneamino)penta-1,3-dien-2-yl]-3-pyridinyl]-5-[6-(5-cyano-3-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carbonitrile
PubChem CID126541965
Molecular FormulaC40H25N9
Molecular Weight631.70 g/mol
Exact Mass631.22
IUPAC Name5-[5-[3-[6-[(1E,3E)-4-cyano-1-(methylideneamino)penta-1,3-dien-2-yl]-3-pyridinyl]-5-[6-(5-cyano-3-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carbonitrile
SMILESC=N/C=C(\C=C(/C)C#N)c1ccc(-c2cc(-c3ccc(-c4cncc(C#N)c4)nc3)cc(-c3ccc(-c4cncc(C#N)c4)nc3)c2)cn1
InChIInChI=1S/C40H25N9/c1-26(15-41)9-35(20-44-2)38-6-3-29(23-47-38)32-12-33(30-4-7-39(48-24-30)36-10-27(16-42)18-45-21-36)14-34(13-32)31-5-8-40(49-25-31)37-11-28(17-43)19-46-22-37/h3-14,18-25H,2H2,1H3/b26-9+,35-20+
InChIKeyNNUWWVJOLBNHRT-VINUIQMWSA-N
XLogP8.25
TPSA148.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.70
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-[6-[(1E,3E)-4-cyano-1-(methylideneamino)penta-1,3-dien-2-yl]-3-pyridinyl]-5-[6-(5-cyano-3-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[5-[3-[6-[(1E,3E)-4-cyano-1-(methylideneamino)penta-1,3-dien-2-yl]-3-pyridinyl]-5-[6-(5-cyano-3-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carbonitrile (CID 126541965) is 5-[5-[3-[6-[(1E,3E)-4-cyano-1-(methylideneamino)penta-1,3-dien-2-yl]-3-pyridinyl]-5-[6-(5-cyano-3-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[5-[3-[6-[(1E,3E)-4-cyano-1-(methylideneamino)penta-1,3-dien-2-yl]-3-pyridinyl]-5-[6-(5-cyano-3-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[5-[3-[6-[(1E,3E)-4-cyano-1-(methylideneamino)penta-1,3-dien-2-yl]-3-pyridinyl]-5-[6-(5-cyano-3-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carbonitrile is C=N/C=C(\C=C(/C)C#N)c1ccc(-c2cc(-c3ccc(-c4cncc(C#N)c4)nc3)cc(-c3ccc(-c4cncc(C#N)c4)nc3)c2)cn1.
What is the InChIKey of 5-[5-[3-[6-[(1E,3E)-4-cyano-1-(methylideneamino)penta-1,3-dien-2-yl]-3-pyridinyl]-5-[6-(5-cyano-3-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carbonitrile?
The InChIKey is NNUWWVJOLBNHRT-VINUIQMWSA-N. The full InChI is InChI=1S/C40H25N9/c1-26(15-41)9-35(20-44-2)38-6-3-29(23-47-38)32-12-33(30-4-7-39(48-24-30)36-10-27(16-42)18-45-21-36)14-34(13-32)31-5-8-40(49-25-31)37-11-28(17-43)19-46-22-37/h3-14,18-25H,2H2,1H3/b26-9+,35-20+.
What are the key properties of 5-[5-[3-[6-[(1E,3E)-4-cyano-1-(methylideneamino)penta-1,3-dien-2-yl]-3-pyridinyl]-5-[6-(5-cyano-3-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carbonitrile?
5-[5-[3-[6-[(1E,3E)-4-cyano-1-(methylideneamino)penta-1,3-dien-2-yl]-3-pyridinyl]-5-[6-(5-cyano-3-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carbonitrile has a molecular weight of 631.70 g/mol, XLogP of 8.25, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-[6-[(1E,3E)-4-cyano-1-(methylideneamino)penta-1,3-dien-2-yl]-3-pyridinyl]-5-[6-(5-cyano-3-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carbonitrile is sourced from PubChem (CID 126541965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).