10-isocyano-2,6-bis[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracene-9-carbonitrile

C60H46N4 — CID 23576513

IUPAC10-isocyano-2,6-bis[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracene-9-carbonitrile
SMILES[C-]#[N+]c1c2ccc(/C=C/c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc2c(C#N)c2ccc(/C=C/c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc12
InChIInChI=1S/C60H46N4/c1-41-6-24-49(25-7-41)63(50-26-8-42(2)9-27-50)53-32-18-45(19-33-53)14-16-47-23-37-56-57(38-47)59(40-61)55-36-22-48(39-58(55)60(56)62-5)17-15-46-20-34-54(35-21-46)64(51-28-10-43(3)11-29-51)52-30-12-44(4)13-31-52/h6-39H,1-4H3/b16-14+,17-15+
InChIKeyLQOIFYDRUWAAKH-YXLFCKQPSA-N
MW823.06 g/mol
LogP16.93
Rot. Bonds10

About 10-isocyano-2,6-bis[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracene-9-carbonitrile

10-isocyano-2,6-bis[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracene-9-carbonitrile (PubChem CID 23576513) has the molecular formula C60H46N4 and a molecular weight of 823.06 g/mol. Its IUPAC name is 10-isocyano-2,6-bis[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracene-9-carbonitrile.

Molecular Properties

Compound Name10-isocyano-2,6-bis[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracene-9-carbonitrile
PubChem CID23576513
Molecular FormulaC60H46N4
Molecular Weight823.06 g/mol
Exact Mass822.37
IUPAC Name10-isocyano-2,6-bis[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracene-9-carbonitrile
SMILES[C-]#[N+]c1c2ccc(/C=C/c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc2c(C#N)c2ccc(/C=C/c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc12
InChIInChI=1S/C60H46N4/c1-41-6-24-49(25-7-41)63(50-26-8-42(2)9-27-50)53-32-18-45(19-33-53)14-16-47-23-37-56-57(38-47)59(40-61)55-36-22-48(39-58(55)60(56)62-5)17-15-46-20-34-54(35-21-46)64(51-28-10-43(3)11-29-51)52-30-12-44(4)13-31-52/h6-39H,1-4H3/b16-14+,17-15+
InChIKeyLQOIFYDRUWAAKH-YXLFCKQPSA-N
XLogP16.93
TPSA34.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.06
LogP ≤ 516.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

10-isocyano-6-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-2-[(Z)-2-(4-methylphenyl)ethenyl]anthracene-9-carbonitrile
CID 152931875
10-isocyano-3-[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile
CID 20801884
2,6-bis[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracene-9,10-dicarbonitrile
CID 89372299
7-tert-butyl-10-isocyano-2-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenanthrene-9-carbonitrile;3-tert-butyl-6-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile
CID 158580112
10-methyl-3-[2-[4-(N-phenylanilino)phenyl]ethenyl]anthracene-9-carbonitrile
CID 89242594
5-isocyano-2,6-bis[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1-carbonitrile
CID 18338881
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
3-methyl-6-[(Z)-2-[4-(N-naphthalen-2-ylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile
CID 153112763
2-(diethoxyphosphorylmethyl)anthracene-9,10-dicarbonitrile;10-isocyano-3-[2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile;4-(N-naphthalen-1-ylanilino)benzaldehyde
CID 160717897
5-isocyano-6-[2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-2-methylnaphthalene-1-carbonitrile
CID 59751569
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
ethane;4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-(4-methylphenyl)aniline
CID 143133606

Frequently Asked Questions

What is the IUPAC name of 10-isocyano-2,6-bis[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracene-9-carbonitrile?
The IUPAC name of 10-isocyano-2,6-bis[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracene-9-carbonitrile (CID 23576513) is 10-isocyano-2,6-bis[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracene-9-carbonitrile.
What is the SMILES notation for 10-isocyano-2,6-bis[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracene-9-carbonitrile?
The canonical SMILES for 10-isocyano-2,6-bis[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracene-9-carbonitrile is [C-]#[N+]c1c2ccc(/C=C/c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc2c(C#N)c2ccc(/C=C/c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc12.
What is the InChIKey of 10-isocyano-2,6-bis[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracene-9-carbonitrile?
The InChIKey is LQOIFYDRUWAAKH-YXLFCKQPSA-N. The full InChI is InChI=1S/C60H46N4/c1-41-6-24-49(25-7-41)63(50-26-8-42(2)9-27-50)53-32-18-45(19-33-53)14-16-47-23-37-56-57(38-47)59(40-61)55-36-22-48(39-58(55)60(56)62-5)17-15-46-20-34-54(35-21-46)64(51-28-10-43(3)11-29-51)52-30-12-44(4)13-31-52/h6-39H,1-4H3/b16-14+,17-15+.
What are the key properties of 10-isocyano-2,6-bis[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracene-9-carbonitrile?
10-isocyano-2,6-bis[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracene-9-carbonitrile has a molecular weight of 823.06 g/mol, XLogP of 16.93, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-isocyano-2,6-bis[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracene-9-carbonitrile is sourced from PubChem (CID 23576513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).