(E)-2-[(Z)-2-aminoethenyl]-4-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]but-2-enenitrile

C36H26N2 — CID 144925186

IUPAC(E)-2-[(Z)-2-aminoethenyl]-4-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]but-2-enenitrile
SMILESN#CC(/C=C\N)=C/Cc1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c2ccccc12
InChIInChI=1S/C36H26N2/c37-23-22-25(24-38)18-19-26-20-21-34(29-13-5-4-12-28(26)29)36-32-16-8-6-14-30(32)35(27-10-2-1-3-11-27)31-15-7-9-17-33(31)36/h1-18,20-23H,19,37H2/b23-22-,25-18+
InChIKeyJJBVNNHUVXEKKB-MYUUVBLBSA-N
MW486.62 g/mol
LogP8.95
Rot. Bonds5

About (E)-2-[(Z)-2-aminoethenyl]-4-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]but-2-enenitrile

(E)-2-[(Z)-2-aminoethenyl]-4-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]but-2-enenitrile (PubChem CID 144925186) has the molecular formula C36H26N2 and a molecular weight of 486.62 g/mol. Its IUPAC name is (E)-2-[(Z)-2-aminoethenyl]-4-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]but-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[(Z)-2-aminoethenyl]-4-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]but-2-enenitrile
PubChem CID144925186
Molecular FormulaC36H26N2
Molecular Weight486.62 g/mol
Exact Mass486.21
IUPAC Name(E)-2-[(Z)-2-aminoethenyl]-4-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]but-2-enenitrile
SMILESN#CC(/C=C\N)=C/Cc1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c2ccccc12
InChIInChI=1S/C36H26N2/c37-23-22-25(24-38)18-19-26-20-21-34(29-13-5-4-12-28(26)29)36-32-16-8-6-14-30(32)35(27-10-2-1-3-11-27)31-15-7-9-17-33(31)36/h1-18,20-23H,19,37H2/b23-22-,25-18+
InChIKeyJJBVNNHUVXEKKB-MYUUVBLBSA-N
XLogP8.95
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.62
LogP ≤ 58.95
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_2', '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
9-(4-phenylnaphthalen-1-yl)-10-(4-phenylphenyl)anthracene
CID 123739520
9-(4-methylphenyl)-10-(4-phenylnaphthalen-1-yl)anthracene
CID 123303809
7,12-diphenyl-3-(10-phenylanthracen-9-yl)benzo[k]fluoranthene
CID 58988922
9-[4-(8-naphthalen-1-ylnaphthalen-1-yl)naphthalen-1-yl]-10-phenylanthracene
CID 123260726
2-dibenzofuran-1-yl-1-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzofuran
CID 134164781
5-naphthalen-1-yl-12-phenyltetracene
CID 59307463
9-(4-methylphenyl)-10-phenylanthracene
CID 631292
9-phenyl-10-[4-[2-(4-phenylphenyl)ethenyl]naphthalen-1-yl]anthracene
CID 123602270
9-(4-phenylphenyl)-10-[4-[2-(4-phenylphenyl)ethenyl]naphthalen-1-yl]anthracene
CID 123215007
9-[2-(4-phenylphenyl)phenyl]-10-[4-(4-phenylphenyl)phenyl]anthracene
CID 144568797
9-phenyl-10-[4-(6-phenylnaphthalen-2-yl)naphthalen-1-yl]anthracene
CID 142699645

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(Z)-2-aminoethenyl]-4-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]but-2-enenitrile?
The IUPAC name of (E)-2-[(Z)-2-aminoethenyl]-4-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]but-2-enenitrile (CID 144925186) is (E)-2-[(Z)-2-aminoethenyl]-4-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]but-2-enenitrile.
What is the SMILES notation for (E)-2-[(Z)-2-aminoethenyl]-4-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]but-2-enenitrile?
The canonical SMILES for (E)-2-[(Z)-2-aminoethenyl]-4-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]but-2-enenitrile is N#CC(/C=C\N)=C/Cc1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c2ccccc12.
What is the InChIKey of (E)-2-[(Z)-2-aminoethenyl]-4-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]but-2-enenitrile?
The InChIKey is JJBVNNHUVXEKKB-MYUUVBLBSA-N. The full InChI is InChI=1S/C36H26N2/c37-23-22-25(24-38)18-19-26-20-21-34(29-13-5-4-12-28(26)29)36-32-16-8-6-14-30(32)35(27-10-2-1-3-11-27)31-15-7-9-17-33(31)36/h1-18,20-23H,19,37H2/b23-22-,25-18+.
What are the key properties of (E)-2-[(Z)-2-aminoethenyl]-4-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]but-2-enenitrile?
(E)-2-[(Z)-2-aminoethenyl]-4-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]but-2-enenitrile has a molecular weight of 486.62 g/mol, XLogP of 8.95, 5 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-(10-phenylanthracen-9-yl)naphthalen-1-yl]but-2-enenitrile is sourced from PubChem (CID 144925186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).