1-(5-ethyl-4-hexa-1,2-dien-3-yl-2-pyridinyl)-4-phenylpyrrole-3-carbonitrile

C24H23N3 — CID 145494161

IUPAC1-(5-ethyl-4-hexa-1,2-dien-3-yl-2-pyridinyl)-4-phenylpyrrole-3-carbonitrile
SMILESC=C=C(CCC)c1cc(-n2cc(C#N)c(-c3ccccc3)c2)ncc1CC
InChIInChI=1S/C24H23N3/c1-4-10-18(5-2)22-13-24(26-15-19(22)6-3)27-16-21(14-25)23(17-27)20-11-8-7-9-12-20/h7-9,11-13,15-17H,2,4,6,10H2,1,3H3
InChIKeyNGTDWFIIOOYRNI-UHFFFAOYSA-N
MW353.47 g/mol
LogP5.94
Rot. Bonds6

About 1-(5-ethyl-4-hexa-1,2-dien-3-yl-2-pyridinyl)-4-phenylpyrrole-3-carbonitrile

1-(5-ethyl-4-hexa-1,2-dien-3-yl-2-pyridinyl)-4-phenylpyrrole-3-carbonitrile (PubChem CID 145494161) has the molecular formula C24H23N3 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-(5-ethyl-4-hexa-1,2-dien-3-yl-2-pyridinyl)-4-phenylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-(5-ethyl-4-hexa-1,2-dien-3-yl-2-pyridinyl)-4-phenylpyrrole-3-carbonitrile
PubChem CID145494161
Molecular FormulaC24H23N3
Molecular Weight353.47 g/mol
Exact Mass353.19
IUPAC Name1-(5-ethyl-4-hexa-1,2-dien-3-yl-2-pyridinyl)-4-phenylpyrrole-3-carbonitrile
SMILESC=C=C(CCC)c1cc(-n2cc(C#N)c(-c3ccccc3)c2)ncc1CC
InChIInChI=1S/C24H23N3/c1-4-10-18(5-2)22-13-24(26-15-19(22)6-3)27-16-21(14-25)23(17-27)20-11-8-7-9-12-20/h7-9,11-13,15-17H,2,4,6,10H2,1,3H3
InChIKeyNGTDWFIIOOYRNI-UHFFFAOYSA-N
XLogP5.94
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.47
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-4-hexa-1,2-dien-3-yl-2-pyridinyl)-4-phenylpyrrole-3-carbonitrile?
The IUPAC name of 1-(5-ethyl-4-hexa-1,2-dien-3-yl-2-pyridinyl)-4-phenylpyrrole-3-carbonitrile (CID 145494161) is 1-(5-ethyl-4-hexa-1,2-dien-3-yl-2-pyridinyl)-4-phenylpyrrole-3-carbonitrile.
What is the SMILES notation for 1-(5-ethyl-4-hexa-1,2-dien-3-yl-2-pyridinyl)-4-phenylpyrrole-3-carbonitrile?
The canonical SMILES for 1-(5-ethyl-4-hexa-1,2-dien-3-yl-2-pyridinyl)-4-phenylpyrrole-3-carbonitrile is C=C=C(CCC)c1cc(-n2cc(C#N)c(-c3ccccc3)c2)ncc1CC.
What is the InChIKey of 1-(5-ethyl-4-hexa-1,2-dien-3-yl-2-pyridinyl)-4-phenylpyrrole-3-carbonitrile?
The InChIKey is NGTDWFIIOOYRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3/c1-4-10-18(5-2)22-13-24(26-15-19(22)6-3)27-16-21(14-25)23(17-27)20-11-8-7-9-12-20/h7-9,11-13,15-17H,2,4,6,10H2,1,3H3.
What are the key properties of 1-(5-ethyl-4-hexa-1,2-dien-3-yl-2-pyridinyl)-4-phenylpyrrole-3-carbonitrile?
1-(5-ethyl-4-hexa-1,2-dien-3-yl-2-pyridinyl)-4-phenylpyrrole-3-carbonitrile has a molecular weight of 353.47 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-4-hexa-1,2-dien-3-yl-2-pyridinyl)-4-phenylpyrrole-3-carbonitrile is sourced from PubChem (CID 145494161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).