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

C84H61N6O4P — CID 160717897

IUPAC2-(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
SMILESCCOP(=O)(Cc1ccc2c(C#N)c3ccccc3c(C#N)c2c1)OCC.O=Cc1ccc(N(c2ccccc2)c2cccc3ccccc23)cc1.[C-]#[N+]c1c2ccccc2c(C#N)c2ccc(C=Cc3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc12
InChIInChI=1S/C40H25N3.C23H17NO.C21H19N2O3P/c1-42-40-36-16-8-7-15-34(36)38(27-41)35-25-22-29(26-37(35)40)19-18-28-20-23-32(24-21-28)43(31-12-3-2-4-13-31)39-17-9-11-30-10-5-6-14-33(30)39;25-17-18-13-15-21(16-14-18)24(20-9-2-1-3-10-20)23-12-6-8-19-7-4-5-11-22(19)23;1-3-25-27(24,26-4-2)14-15-9-10-18-19(11-15)21(13-23)17-8-6-5-7-16(17)20(18)12-22/h2-26H;1-17H;5-11H,3-4,14H2,1-2H3
InChIKeyRSSHZEABQJKTOT-UHFFFAOYSA-N
MW1249.42 g/mol
LogP22.83
Rot. Bonds15

About 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

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 (PubChem CID 160717897) has the molecular formula C84H61N6O4P and a molecular weight of 1249.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID160717897
Molecular FormulaC84H61N6O4P
Molecular Weight1249.42 g/mol
Exact Mass1248.45
IUPAC Name2-(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
SMILESCCOP(=O)(Cc1ccc2c(C#N)c3ccccc3c(C#N)c2c1)OCC.O=Cc1ccc(N(c2ccccc2)c2cccc3ccccc23)cc1.[C-]#[N+]c1c2ccccc2c(C#N)c2ccc(C=Cc3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc12
InChIInChI=1S/C40H25N3.C23H17NO.C21H19N2O3P/c1-42-40-36-16-8-7-15-34(36)38(27-41)35-25-22-29(26-37(35)40)19-18-28-20-23-32(24-21-28)43(31-12-3-2-4-13-31)39-17-9-11-30-10-5-6-14-33(30)39;25-17-18-13-15-21(16-14-18)24(20-9-2-1-3-10-20)23-12-6-8-19-7-4-5-11-22(19)23;1-3-25-27(24,26-4-2)14-15-9-10-18-19(11-15)21(13-23)17-8-6-5-7-16(17)20(18)12-22/h2-26H;1-17H;5-11H,3-4,14H2,1-2H3
InChIKeyRSSHZEABQJKTOT-UHFFFAOYSA-N
XLogP22.83
TPSA134.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001249.42
LogP ≤ 522.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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-3-[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile
CID 20801884
10-isocyano-6-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-2-[(Z)-2-(4-methylphenyl)ethenyl]anthracene-9-carbonitrile
CID 152931875
2,6-bis[2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9,10-dicarbonitrile
CID 89372318
2,6-bis[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile
CID 23576500
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-isocyano-3-[6-(N-naphthalen-1-ylanilino)naphthalen-2-yl]anthracene-9-carbonitrile
CID 59309273
3-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]-6-(2-methylpropyl)phenanthrene-9,10-dicarbonitrile
CID 58389753
10-isocyano-2,6-bis[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracene-9-carbonitrile
CID 23576513
2,6-bis[(E)-2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile
CID 23576507
2-[diethoxy(phosphoroso)methyl]-6-(diethoxyphosphorylmethyl)naphthalene-1,5-dicarbonitrile;5-isocyano-2,6-bis[2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1-carbonitrile;methane;4-(N-(4-methoxyphenyl)anilino)benzaldehyde
CID 159292682
2-[diethoxy(phosphoroso)methyl]-6-(diethoxyphosphorylmethyl)anthracene;N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]aniline;4-(N-phenylanilino)benzaldehyde
CID 162080468
2,6-bis[(E)-2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]naphthalene-1-carbonitrile
CID 18338876

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOP(=O)(Cc1ccc2c(C#N)c3ccccc3c(C#N)c2c1)OCC.O=Cc1ccc(N(c2ccccc2)c2cccc3ccccc23)cc1.[C-]#[N+]c1c2ccccc2c(C#N)c2ccc(C=Cc3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc12.
What is the InChIKey of 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?
The InChIKey is RSSHZEABQJKTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N3.C23H17NO.C21H19N2O3P/c1-42-40-36-16-8-7-15-34(36)38(27-41)35-25-22-29(26-37(35)40)19-18-28-20-23-32(24-21-28)43(31-12-3-2-4-13-31)39-17-9-11-30-10-5-6-14-33(30)39;25-17-18-13-15-21(16-14-18)24(20-9-2-1-3-10-20)23-12-6-8-19-7-4-5-11-22(19)23;1-3-25-27(24,26-4-2)14-15-9-10-18-19(11-15)21(13-23)17-8-6-5-7-16(17)20(18)12-22/h2-26H;1-17H;5-11H,3-4,14H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1249.42 g/mol, XLogP of 22.83, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160717897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).