5-isocyano-10-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-9-[2-(4-methylphenyl)ethenyl]anthracene-1-carbonitrile

C46H33N3 — CID 59055950

IUPAC5-isocyano-10-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-9-[2-(4-methylphenyl)ethenyl]anthracene-1-carbonitrile
SMILES[C-]#[N+]c1cccc2c(C=Cc3ccc(C)cc3)c3c(C#N)cccc3c(C=Cc3ccc(N(c4ccccc4)c4ccc(C)cc4)cc3)c12
InChIInChI=1S/C46H33N3/c1-32-15-19-34(20-16-32)23-29-42-41-13-8-14-44(48-3)46(41)43(40-12-7-9-36(31-47)45(40)42)30-24-35-21-27-39(28-22-35)49(37-10-5-4-6-11-37)38-25-17-33(2)18-26-38/h4-30H,1-2H3
InChIKeyUHLQHHSOMITXJF-UHFFFAOYSA-N
MW627.79 g/mol
LogP12.84
Rot. Bonds7

About 5-isocyano-10-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-9-[2-(4-methylphenyl)ethenyl]anthracene-1-carbonitrile

5-isocyano-10-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-9-[2-(4-methylphenyl)ethenyl]anthracene-1-carbonitrile (PubChem CID 59055950) has the molecular formula C46H33N3 and a molecular weight of 627.79 g/mol. Its IUPAC name is 5-isocyano-10-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-9-[2-(4-methylphenyl)ethenyl]anthracene-1-carbonitrile.

Molecular Properties

Compound Name5-isocyano-10-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-9-[2-(4-methylphenyl)ethenyl]anthracene-1-carbonitrile
PubChem CID59055950
Molecular FormulaC46H33N3
Molecular Weight627.79 g/mol
Exact Mass627.27
IUPAC Name5-isocyano-10-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-9-[2-(4-methylphenyl)ethenyl]anthracene-1-carbonitrile
SMILES[C-]#[N+]c1cccc2c(C=Cc3ccc(C)cc3)c3c(C#N)cccc3c(C=Cc3ccc(N(c4ccccc4)c4ccc(C)cc4)cc3)c12
InChIInChI=1S/C46H33N3/c1-32-15-19-34(20-16-32)23-29-42-41-13-8-14-44(48-3)46(41)43(40-12-7-9-36(31-47)45(40)42)30-24-35-21-27-39(28-22-35)49(37-10-5-4-6-11-37)38-25-17-33(2)18-26-38/h4-30H,1-2H3
InChIKeyUHLQHHSOMITXJF-UHFFFAOYSA-N
XLogP12.84
TPSA31.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.79
LogP ≤ 512.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

5-isocyano-3-[(Z)-2-[4-(N-phenylanilino)phenyl]ethenyl]naphthalene-1-carbonitrile
CID 159867701
4-isocyano-2-[(Z)-2-(4-methylphenyl)ethenyl]-5-[(Z)-2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethenyl]benzonitrile
CID 157105695
4-isocyano-2,5-bis[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile
CID 22973944
4-isocyano-2,5-bis[(Z)-2-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]ethenyl]benzonitrile
CID 91009952
4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline
CID 14366502
5-[2-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]ethenyl]-2-[2-[4-(dimethylamino)phenyl]ethenyl]-4-isocyanobenzonitrile
CID 59055958
10-isocyano-6-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-2-[(Z)-2-(4-methylphenyl)ethenyl]anthracene-9-carbonitrile
CID 152931875
2,5-bis[2-[4-(N-[4-(diethylamino)phenyl]anilino)phenyl]ethenyl]-4-isocyanobenzonitrile
CID 59041388
5-isocyano-7-[(Z)-2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethenyl]-3-[(Z)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]naphthalene-1-carbonitrile
CID 59962869
2,6-bis[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracene-9,10-dicarbonitrile
CID 89372299
N-[4-[2-[1,5-diisocyano-6-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline
CID 59060442
1-methyl-8-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile
CID 149172551

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-10-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-9-[2-(4-methylphenyl)ethenyl]anthracene-1-carbonitrile?
The IUPAC name of 5-isocyano-10-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-9-[2-(4-methylphenyl)ethenyl]anthracene-1-carbonitrile (CID 59055950) is 5-isocyano-10-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-9-[2-(4-methylphenyl)ethenyl]anthracene-1-carbonitrile.
What is the SMILES notation for 5-isocyano-10-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-9-[2-(4-methylphenyl)ethenyl]anthracene-1-carbonitrile?
The canonical SMILES for 5-isocyano-10-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-9-[2-(4-methylphenyl)ethenyl]anthracene-1-carbonitrile is [C-]#[N+]c1cccc2c(C=Cc3ccc(C)cc3)c3c(C#N)cccc3c(C=Cc3ccc(N(c4ccccc4)c4ccc(C)cc4)cc3)c12.
What is the InChIKey of 5-isocyano-10-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-9-[2-(4-methylphenyl)ethenyl]anthracene-1-carbonitrile?
The InChIKey is UHLQHHSOMITXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33N3/c1-32-15-19-34(20-16-32)23-29-42-41-13-8-14-44(48-3)46(41)43(40-12-7-9-36(31-47)45(40)42)30-24-35-21-27-39(28-22-35)49(37-10-5-4-6-11-37)38-25-17-33(2)18-26-38/h4-30H,1-2H3.
What are the key properties of 5-isocyano-10-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-9-[2-(4-methylphenyl)ethenyl]anthracene-1-carbonitrile?
5-isocyano-10-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-9-[2-(4-methylphenyl)ethenyl]anthracene-1-carbonitrile has a molecular weight of 627.79 g/mol, XLogP of 12.84, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-10-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-9-[2-(4-methylphenyl)ethenyl]anthracene-1-carbonitrile is sourced from PubChem (CID 59055950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).