4-[(1E,3E,5E)-6-pyridin-4-ylhexa-1,3,5-trienyl]pyridine

C48H42N6 — CID 139077080

IUPAC4-[(1E,3E,5E)-6-pyridin-4-ylhexa-1,3,5-trienyl]pyridine
SMILESC(=C/C=C/c1ccncc1)\C=C\c1ccncc1.C(=C/C=C/c1ccncc1)\C=C\c1ccncc1.C(=C/C=C/c1ccncc1)\C=C\c1ccncc1
InChIInChI=1S/3C16H14N2/c3*1(3-5-15-7-11-17-12-8-15)2-4-6-16-9-13-18-14-10-16/h3*1-14H/b3*2-1+,5-3+,6-4+
InChIKeyPGUWUPCILPBTHS-ASPKJZCESA-N
MW702.91 g/mol
LogP11.28
Rot. Bonds12

About 4-[(1E,3E,5E)-6-pyridin-4-ylhexa-1,3,5-trienyl]pyridine

4-[(1E,3E,5E)-6-pyridin-4-ylhexa-1,3,5-trienyl]pyridine (PubChem CID 139077080) has the molecular formula C48H42N6 and a molecular weight of 702.91 g/mol. Its IUPAC name is 4-[(1E,3E,5E)-6-pyridin-4-ylhexa-1,3,5-trienyl]pyridine.

Molecular Properties

Compound Name4-[(1E,3E,5E)-6-pyridin-4-ylhexa-1,3,5-trienyl]pyridine
PubChem CID139077080
Molecular FormulaC48H42N6
Molecular Weight702.91 g/mol
Exact Mass702.35
IUPAC Name4-[(1E,3E,5E)-6-pyridin-4-ylhexa-1,3,5-trienyl]pyridine
SMILESC(=C/C=C/c1ccncc1)\C=C\c1ccncc1.C(=C/C=C/c1ccncc1)\C=C\c1ccncc1.C(=C/C=C/c1ccncc1)\C=C\c1ccncc1
InChIInChI=1S/3C16H14N2/c3*1(3-5-15-7-11-17-12-8-15)2-4-6-16-9-13-18-14-10-16/h3*1-14H/b3*2-1+,5-3+,6-4+
InChIKeyPGUWUPCILPBTHS-ASPKJZCESA-N
XLogP11.28
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.91
LogP ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E,5E)-6-pyridin-4-ylhexa-1,3,5-trienyl]pyridine?
The IUPAC name of 4-[(1E,3E,5E)-6-pyridin-4-ylhexa-1,3,5-trienyl]pyridine (CID 139077080) is 4-[(1E,3E,5E)-6-pyridin-4-ylhexa-1,3,5-trienyl]pyridine.
What is the SMILES notation for 4-[(1E,3E,5E)-6-pyridin-4-ylhexa-1,3,5-trienyl]pyridine?
The canonical SMILES for 4-[(1E,3E,5E)-6-pyridin-4-ylhexa-1,3,5-trienyl]pyridine is C(=C/C=C/c1ccncc1)\C=C\c1ccncc1.C(=C/C=C/c1ccncc1)\C=C\c1ccncc1.C(=C/C=C/c1ccncc1)\C=C\c1ccncc1.
What is the InChIKey of 4-[(1E,3E,5E)-6-pyridin-4-ylhexa-1,3,5-trienyl]pyridine?
The InChIKey is PGUWUPCILPBTHS-ASPKJZCESA-N. The full InChI is InChI=1S/3C16H14N2/c3*1(3-5-15-7-11-17-12-8-15)2-4-6-16-9-13-18-14-10-16/h3*1-14H/b3*2-1+,5-3+,6-4+.
What are the key properties of 4-[(1E,3E,5E)-6-pyridin-4-ylhexa-1,3,5-trienyl]pyridine?
4-[(1E,3E,5E)-6-pyridin-4-ylhexa-1,3,5-trienyl]pyridine has a molecular weight of 702.91 g/mol, XLogP of 11.28, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E,5E)-6-pyridin-4-ylhexa-1,3,5-trienyl]pyridine is sourced from PubChem (CID 139077080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).