(E)-2-[(Z)-2-aminoethenyl]-4-(4-pyren-2-ylphenyl)but-2-enenitrile

C28H20N2 — CID 144924965

IUPAC(E)-2-[(Z)-2-aminoethenyl]-4-(4-pyren-2-ylphenyl)but-2-enenitrile
SMILESN#CC(/C=C\N)=C/Cc1ccc(-c2cc3ccc4cccc5ccc(c2)c3c45)cc1
InChIInChI=1S/C28H20N2/c29-15-14-20(18-30)5-4-19-6-8-21(9-7-19)26-16-24-12-10-22-2-1-3-23-11-13-25(17-26)28(24)27(22)23/h1-3,5-17H,4,29H2/b15-14-,20-5+
InChIKeyMVXIOLNIAXHHTQ-SIFUUYJBSA-N
MW384.48 g/mol
LogP6.72
Rot. Bonds4

About (E)-2-[(Z)-2-aminoethenyl]-4-(4-pyren-2-ylphenyl)but-2-enenitrile

(E)-2-[(Z)-2-aminoethenyl]-4-(4-pyren-2-ylphenyl)but-2-enenitrile (PubChem CID 144924965) has the molecular formula C28H20N2 and a molecular weight of 384.48 g/mol. Its IUPAC name is (E)-2-[(Z)-2-aminoethenyl]-4-(4-pyren-2-ylphenyl)but-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[(Z)-2-aminoethenyl]-4-(4-pyren-2-ylphenyl)but-2-enenitrile
PubChem CID144924965
Molecular FormulaC28H20N2
Molecular Weight384.48 g/mol
Exact Mass384.16
IUPAC Name(E)-2-[(Z)-2-aminoethenyl]-4-(4-pyren-2-ylphenyl)but-2-enenitrile
SMILESN#CC(/C=C\N)=C/Cc1ccc(-c2cc3ccc4cccc5ccc(c2)c3c45)cc1
InChIInChI=1S/C28H20N2/c29-15-14-20(18-30)5-4-19-6-8-21(9-7-19)26-16-24-12-10-22-2-1-3-23-11-13-25(17-26)28(24)27(22)23/h1-3,5-17H,4,29H2/b15-14-,20-5+
InChIKeyMVXIOLNIAXHHTQ-SIFUUYJBSA-N
XLogP6.72
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-2-[(Z)-2-aminoethenyl]-4-(4-naphtho[2,1-b][1]benzofuran-5-ylphenyl)but-2-enenitrile
CID 144925399
2-(4-pyren-2-ylphenyl)pyrene
CID 140856020
(E)-2-[(Z)-2-aminoethenyl]-4-[4-[4-(5,6-dihydronaphthalen-2-yl)-2,3-bis(ethenyl)naphthalen-1-yl]phenyl]but-2-enenitrile
CID 144924786
ethane;(E)-2-ethenyl-4-(4-spiro[benzo[c]fluorene-7,9'-fluorene]-10-ylphenyl)but-2-enenitrile
CID 144925061
2-[4-[14-[4-[(2E,4Z)-5-amino-3-cyanopenta-2,4-dienyl]phenyl]-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]phenyl]pyridine-4-carbonitrile
CID 144925174
2-[7-[(2E,4Z)-5-amino-3-cyanopenta-2,4-dienyl]-9,9-diphenylfluoren-2-yl]pyridine-4-carbonitrile
CID 144925453
2-[4-[3,5-bis(4-methylphenyl)phenyl]phenyl]pyrene
CID 160595993
(E)-2-[(Z)-2-aminoethenyl]-4-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]but-2-enenitrile
CID 144925186
2-prop-2-enylpyrene
CID 173060600
ethene-1,1,2,2-tetracarbonitrile;pyrene
CID 15821675
3-naphthalen-2-yl-9-pyren-2-ylchrysene
CID 140818399
2-(5-pyren-2-yl-2-pyridinyl)pyridine-4-carbonitrile
CID 118397170

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(Z)-2-aminoethenyl]-4-(4-pyren-2-ylphenyl)but-2-enenitrile?
The IUPAC name of (E)-2-[(Z)-2-aminoethenyl]-4-(4-pyren-2-ylphenyl)but-2-enenitrile (CID 144924965) is (E)-2-[(Z)-2-aminoethenyl]-4-(4-pyren-2-ylphenyl)but-2-enenitrile.
What is the SMILES notation for (E)-2-[(Z)-2-aminoethenyl]-4-(4-pyren-2-ylphenyl)but-2-enenitrile?
The canonical SMILES for (E)-2-[(Z)-2-aminoethenyl]-4-(4-pyren-2-ylphenyl)but-2-enenitrile is N#CC(/C=C\N)=C/Cc1ccc(-c2cc3ccc4cccc5ccc(c2)c3c45)cc1.
What is the InChIKey of (E)-2-[(Z)-2-aminoethenyl]-4-(4-pyren-2-ylphenyl)but-2-enenitrile?
The InChIKey is MVXIOLNIAXHHTQ-SIFUUYJBSA-N. The full InChI is InChI=1S/C28H20N2/c29-15-14-20(18-30)5-4-19-6-8-21(9-7-19)26-16-24-12-10-22-2-1-3-23-11-13-25(17-26)28(24)27(22)23/h1-3,5-17H,4,29H2/b15-14-,20-5+.
What are the key properties of (E)-2-[(Z)-2-aminoethenyl]-4-(4-pyren-2-ylphenyl)but-2-enenitrile?
(E)-2-[(Z)-2-aminoethenyl]-4-(4-pyren-2-ylphenyl)but-2-enenitrile has a molecular weight of 384.48 g/mol, XLogP of 6.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(Z)-2-aminoethenyl]-4-(4-pyren-2-ylphenyl)but-2-enenitrile is sourced from PubChem (CID 144924965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).