(E)-2-[(Z)-2-aminoethenyl]-4-[4-[4-(5,6-dihydronaphthalen-2-yl)-2,3-bis(ethenyl)naphthalen-1-yl]phenyl]but-2-enenitrile

C36H30N2 — CID 144924786

IUPAC(E)-2-[(Z)-2-aminoethenyl]-4-[4-[4-(5,6-dihydronaphthalen-2-yl)-2,3-bis(ethenyl)naphthalen-1-yl]phenyl]but-2-enenitrile
SMILESC=Cc1c(C=C)c(-c2ccc3c(c2)C=CCC3)c2ccccc2c1-c1ccc(C/C=C(C#N)\C=C/N)cc1
InChIInChI=1S/C36H30N2/c1-3-31-32(4-2)36(30-20-19-27-9-5-6-10-29(27)23-30)34-12-8-7-11-33(34)35(31)28-17-15-25(16-18-28)13-14-26(24-38)21-22-37/h3-4,6-8,10-12,14-23H,1-2,5,9,13,37H2/b22-21-,26-14+
InChIKeyHURORXKIGLJIFJ-GYJILVDQSA-N
MW490.65 g/mol
LogP8.88
Rot. Bonds7

About (E)-2-[(Z)-2-aminoethenyl]-4-[4-[4-(5,6-dihydronaphthalen-2-yl)-2,3-bis(ethenyl)naphthalen-1-yl]phenyl]but-2-enenitrile

(E)-2-[(Z)-2-aminoethenyl]-4-[4-[4-(5,6-dihydronaphthalen-2-yl)-2,3-bis(ethenyl)naphthalen-1-yl]phenyl]but-2-enenitrile (PubChem CID 144924786) has the molecular formula C36H30N2 and a molecular weight of 490.65 g/mol. Its IUPAC name is (E)-2-[(Z)-2-aminoethenyl]-4-[4-[4-(5,6-dihydronaphthalen-2-yl)-2,3-bis(ethenyl)naphthalen-1-yl]phenyl]but-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[(Z)-2-aminoethenyl]-4-[4-[4-(5,6-dihydronaphthalen-2-yl)-2,3-bis(ethenyl)naphthalen-1-yl]phenyl]but-2-enenitrile
PubChem CID144924786
Molecular FormulaC36H30N2
Molecular Weight490.65 g/mol
Exact Mass490.24
IUPAC Name(E)-2-[(Z)-2-aminoethenyl]-4-[4-[4-(5,6-dihydronaphthalen-2-yl)-2,3-bis(ethenyl)naphthalen-1-yl]phenyl]but-2-enenitrile
SMILESC=Cc1c(C=C)c(-c2ccc3c(c2)C=CCC3)c2ccccc2c1-c1ccc(C/C=C(C#N)\C=C/N)cc1
InChIInChI=1S/C36H30N2/c1-3-31-32(4-2)36(30-20-19-27-9-5-6-10-29(27)23-30)34-12-8-7-11-33(34)35(31)28-17-15-25(16-18-28)13-14-26(24-38)21-22-37/h3-4,6-8,10-12,14-23H,1-2,5,9,13,37H2/b22-21-,26-14+
InChIKeyHURORXKIGLJIFJ-GYJILVDQSA-N
XLogP8.88
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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-[3-(5,6-dihydronaphthalen-2-yl)phenyl]-2,10-diphenylanthracene
CID 168993984
(E)-2-[(Z)-2-aminoethenyl]-4-(4-pyren-2-ylphenyl)but-2-enenitrile
CID 144924965
(E)-2-[(Z)-2-aminoethenyl]-4-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]but-2-enenitrile
CID 144925186
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
6-methyl-1,2-dihydronaphthalene;9-methyl-10-(4-phenylphenyl)anthracene;toluene
CID 143081983
2-[10-[3-(5,6-dihydronaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran
CID 155714690
2-[7-[(2E,4Z)-5-amino-3-cyanopenta-2,4-dienyl]-9,9-diphenylfluoren-2-yl]pyridine-4-carbonitrile
CID 144925453
(E)-4-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-2-ethenylbut-2-enenitrile;ethane
CID 144925182
4-(5,6-dihydronaphthalen-2-yl)-6-naphthalen-1-ylpyrimidine
CID 144884357
2-[2-[2-(5,6-dihydronaphthalen-2-yl)-6-methylphenyl]-3-methylphenyl]naphthalen-1-ol
CID 142046146
6-(3-bromophenyl)-1,2-dihydronaphthalene
CID 143742430

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(Z)-2-aminoethenyl]-4-[4-[4-(5,6-dihydronaphthalen-2-yl)-2,3-bis(ethenyl)naphthalen-1-yl]phenyl]but-2-enenitrile?
The IUPAC name of (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) is (E)-2-[(Z)-2-aminoethenyl]-4-[4-[4-(5,6-dihydronaphthalen-2-yl)-2,3-bis(ethenyl)naphthalen-1-yl]phenyl]but-2-enenitrile.
What is the SMILES notation for (E)-2-[(Z)-2-aminoethenyl]-4-[4-[4-(5,6-dihydronaphthalen-2-yl)-2,3-bis(ethenyl)naphthalen-1-yl]phenyl]but-2-enenitrile?
The canonical SMILES for (E)-2-[(Z)-2-aminoethenyl]-4-[4-[4-(5,6-dihydronaphthalen-2-yl)-2,3-bis(ethenyl)naphthalen-1-yl]phenyl]but-2-enenitrile is C=Cc1c(C=C)c(-c2ccc3c(c2)C=CCC3)c2ccccc2c1-c1ccc(C/C=C(C#N)\C=C/N)cc1.
What is the InChIKey of (E)-2-[(Z)-2-aminoethenyl]-4-[4-[4-(5,6-dihydronaphthalen-2-yl)-2,3-bis(ethenyl)naphthalen-1-yl]phenyl]but-2-enenitrile?
The InChIKey is HURORXKIGLJIFJ-GYJILVDQSA-N. The full InChI is InChI=1S/C36H30N2/c1-3-31-32(4-2)36(30-20-19-27-9-5-6-10-29(27)23-30)34-12-8-7-11-33(34)35(31)28-17-15-25(16-18-28)13-14-26(24-38)21-22-37/h3-4,6-8,10-12,14-23H,1-2,5,9,13,37H2/b22-21-,26-14+.
What are the key properties of (E)-2-[(Z)-2-aminoethenyl]-4-[4-[4-(5,6-dihydronaphthalen-2-yl)-2,3-bis(ethenyl)naphthalen-1-yl]phenyl]but-2-enenitrile?
(E)-2-[(Z)-2-aminoethenyl]-4-[4-[4-(5,6-dihydronaphthalen-2-yl)-2,3-bis(ethenyl)naphthalen-1-yl]phenyl]but-2-enenitrile has a molecular weight of 490.65 g/mol, XLogP of 8.88, 7 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-[4-(5,6-dihydronaphthalen-2-yl)-2,3-bis(ethenyl)naphthalen-1-yl]phenyl]but-2-enenitrile is sourced from PubChem (CID 144924786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).