(Z)-N-[1-[4-(4-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]ethenyl]but-2-en-1-imine

C22H18BrN3 — CID 146489375

IUPAC(Z)-N-[1-[4-(4-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]ethenyl]but-2-en-1-imine
SMILESC=C(/N=C/C=C\C)c1cc(-c2ccc(Br)cc2)cc(-c2ccccn2)n1
InChIInChI=1S/C22H18BrN3/c1-3-4-12-24-16(2)21-14-18(17-8-10-19(23)11-9-17)15-22(26-21)20-7-5-6-13-25-20/h3-15H,2H2,1H3/b4-3-,24-12+
InChIKeyIOZIZTJMZCFLML-RDUDXPPGSA-N
MW404.31 g/mol
LogP6.19
Rot. Bonds5

About (Z)-N-[1-[4-(4-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]ethenyl]but-2-en-1-imine

(Z)-N-[1-[4-(4-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]ethenyl]but-2-en-1-imine (PubChem CID 146489375) has the molecular formula C22H18BrN3 and a molecular weight of 404.31 g/mol. Its IUPAC name is (Z)-N-[1-[4-(4-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]ethenyl]but-2-en-1-imine.

Molecular Properties

Compound Name(Z)-N-[1-[4-(4-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]ethenyl]but-2-en-1-imine
PubChem CID146489375
Molecular FormulaC22H18BrN3
Molecular Weight404.31 g/mol
Exact Mass403.07
IUPAC Name(Z)-N-[1-[4-(4-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]ethenyl]but-2-en-1-imine
SMILESC=C(/N=C/C=C\C)c1cc(-c2ccc(Br)cc2)cc(-c2ccccn2)n1
InChIInChI=1S/C22H18BrN3/c1-3-4-12-24-16(2)21-14-18(17-8-10-19(23)11-9-17)15-22(26-21)20-7-5-6-13-25-20/h3-15H,2H2,1H3/b4-3-,24-12+
InChIKeyIOZIZTJMZCFLML-RDUDXPPGSA-N
XLogP6.19
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.31
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[1-[4-(4-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]ethenyl]but-2-en-1-imine?
The IUPAC name of (Z)-N-[1-[4-(4-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]ethenyl]but-2-en-1-imine (CID 146489375) is (Z)-N-[1-[4-(4-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]ethenyl]but-2-en-1-imine.
What is the SMILES notation for (Z)-N-[1-[4-(4-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]ethenyl]but-2-en-1-imine?
The canonical SMILES for (Z)-N-[1-[4-(4-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]ethenyl]but-2-en-1-imine is C=C(/N=C/C=C\C)c1cc(-c2ccc(Br)cc2)cc(-c2ccccn2)n1.
What is the InChIKey of (Z)-N-[1-[4-(4-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]ethenyl]but-2-en-1-imine?
The InChIKey is IOZIZTJMZCFLML-RDUDXPPGSA-N. The full InChI is InChI=1S/C22H18BrN3/c1-3-4-12-24-16(2)21-14-18(17-8-10-19(23)11-9-17)15-22(26-21)20-7-5-6-13-25-20/h3-15H,2H2,1H3/b4-3-,24-12+.
What are the key properties of (Z)-N-[1-[4-(4-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]ethenyl]but-2-en-1-imine?
(Z)-N-[1-[4-(4-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]ethenyl]but-2-en-1-imine has a molecular weight of 404.31 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[1-[4-(4-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]ethenyl]but-2-en-1-imine is sourced from PubChem (CID 146489375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).