10-isocyano-3-[6-(N-naphthalen-1-ylanilino)naphthalen-2-yl]anthracene-9-carbonitrile

C42H25N3 — CID 59309273

IUPAC10-isocyano-3-[6-(N-naphthalen-1-ylanilino)naphthalen-2-yl]anthracene-9-carbonitrile
SMILES[C-]#[N+]c1c2ccccc2c(C#N)c2ccc(-c3ccc4cc(N(c5ccccc5)c5cccc6ccccc56)ccc4c3)cc12
InChIInChI=1S/C42H25N3/c1-44-42-38-16-8-7-15-36(38)40(27-43)37-23-21-32(26-39(37)42)29-18-19-31-25-34(22-20-30(31)24-29)45(33-12-3-2-4-13-33)41-17-9-11-28-10-5-6-14-35(28)41/h2-26H
InChIKeyQLKJWUYCZZCRRR-UHFFFAOYSA-N
MW571.68 g/mol
LogP11.86
Rot. Bonds4

About 10-isocyano-3-[6-(N-naphthalen-1-ylanilino)naphthalen-2-yl]anthracene-9-carbonitrile

10-isocyano-3-[6-(N-naphthalen-1-ylanilino)naphthalen-2-yl]anthracene-9-carbonitrile (PubChem CID 59309273) has the molecular formula C42H25N3 and a molecular weight of 571.68 g/mol. Its IUPAC name is 10-isocyano-3-[6-(N-naphthalen-1-ylanilino)naphthalen-2-yl]anthracene-9-carbonitrile.

Molecular Properties

Compound Name10-isocyano-3-[6-(N-naphthalen-1-ylanilino)naphthalen-2-yl]anthracene-9-carbonitrile
PubChem CID59309273
Molecular FormulaC42H25N3
Molecular Weight571.68 g/mol
Exact Mass571.20
IUPAC Name10-isocyano-3-[6-(N-naphthalen-1-ylanilino)naphthalen-2-yl]anthracene-9-carbonitrile
SMILES[C-]#[N+]c1c2ccccc2c(C#N)c2ccc(-c3ccc4cc(N(c5ccccc5)c5cccc6ccccc56)ccc4c3)cc12
InChIInChI=1S/C42H25N3/c1-44-42-38-16-8-7-15-36(38)40(27-43)37-23-21-32(26-39(37)42)29-18-19-31-25-34(22-20-30(31)24-29)45(33-12-3-2-4-13-33)41-17-9-11-28-10-5-6-14-35(28)41/h2-26H
InChIKeyQLKJWUYCZZCRRR-UHFFFAOYSA-N
XLogP11.86
TPSA31.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 511.86
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'}

Analyze 10-isocyano-3-[6-(N-naphthalen-1-ylanilino)naphthalen-2-yl]anthracene-9-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-isocyano-3-[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile
CID 20801884
7-[4-(N-naphthalen-1-ylanilino)phenyl]-N,N-bis(4-phenylphenyl)phenanthren-2-amine
CID 59754893
N,N-diphenyl-4-[7-[4-(N-phenylanilino)phenyl]phenanthren-2-yl]aniline;N,4-diphenyl-N-[4-[7-[4-(N-(4-phenylphenyl)anilino)phenyl]phenanthren-2-yl]phenyl]aniline;N-naphthalen-1-yl-7-[7-(N-naphthalen-1-ylanilino)phenanthren-2-yl]-N-phenylphenanthren-2-amine;4-phenyl-N-(4-phenylphenyl)-N-[4-[7-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenanthren-2-yl]phenyl]aniline
CID 162152216
N-naphthalen-1-yl-N-(4-naphthalen-2-ylphenyl)naphthalen-2-amine
CID 153292209
4-N-naphthalen-2-yl-1-N-[4-(N-naphthalen-2-ylanilino)phenyl]-1-N-[4-[N-naphthalen-2-yl-3-[3-[N-naphthalen-1-yl-4-[4-(N-naphthalen-1-ylanilino)phenyl]anilino]phenyl]anilino]phenyl]-4-N-phenylbenzene-1,4-diamine
CID 130281141
N,N-bis[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]naphthalen-2-amine
CID 59893001
N-[4-[4-(4-naphthalen-2-yl-N-(4-naphthalen-2-ylphenyl)anilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 121327844
N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;4-N-naphthalen-2-yl-1-N,1-N-bis[4-(N-naphthalen-2-ylanilino)phenyl]-4-N-phenylbenzene-1,4-diamine
CID 158284393
2-N,7-N-dinaphthalen-1-yl-2-N-[4-[4-[naphthalen-1-yl-[7-(N-naphthalen-1-ylanilino)phenanthren-2-yl]amino]phenyl]phenyl]-7-N-phenylphenanthrene-2,7-diamine
CID 58807472
N-[4-[4-[4-(N-naphthalen-2-ylanilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine;N-[4-[4-[4-(N-naphthalen-2-yl-4-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-2-amine;N-phenyl-N-[4-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]naphthalen-1-amine
CID 159314594
N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-naphthalen-1-yl-6-phenylnaphthalen-2-amine
CID 169065413
N-[3-[4-(N-[4-[3-[3-(N-[4-[3-(N-naphthalen-1-ylanilino)phenyl]phenyl]anilino)phenyl]phenyl]phenyl]anilino)phenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 122414006

Frequently Asked Questions

What is the IUPAC name of 10-isocyano-3-[6-(N-naphthalen-1-ylanilino)naphthalen-2-yl]anthracene-9-carbonitrile?
The IUPAC name of 10-isocyano-3-[6-(N-naphthalen-1-ylanilino)naphthalen-2-yl]anthracene-9-carbonitrile (CID 59309273) is 10-isocyano-3-[6-(N-naphthalen-1-ylanilino)naphthalen-2-yl]anthracene-9-carbonitrile.
What is the SMILES notation for 10-isocyano-3-[6-(N-naphthalen-1-ylanilino)naphthalen-2-yl]anthracene-9-carbonitrile?
The canonical SMILES for 10-isocyano-3-[6-(N-naphthalen-1-ylanilino)naphthalen-2-yl]anthracene-9-carbonitrile is [C-]#[N+]c1c2ccccc2c(C#N)c2ccc(-c3ccc4cc(N(c5ccccc5)c5cccc6ccccc56)ccc4c3)cc12.
What is the InChIKey of 10-isocyano-3-[6-(N-naphthalen-1-ylanilino)naphthalen-2-yl]anthracene-9-carbonitrile?
The InChIKey is QLKJWUYCZZCRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N3/c1-44-42-38-16-8-7-15-36(38)40(27-43)37-23-21-32(26-39(37)42)29-18-19-31-25-34(22-20-30(31)24-29)45(33-12-3-2-4-13-33)41-17-9-11-28-10-5-6-14-35(28)41/h2-26H.
What are the key properties of 10-isocyano-3-[6-(N-naphthalen-1-ylanilino)naphthalen-2-yl]anthracene-9-carbonitrile?
10-isocyano-3-[6-(N-naphthalen-1-ylanilino)naphthalen-2-yl]anthracene-9-carbonitrile has a molecular weight of 571.68 g/mol, XLogP of 11.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-isocyano-3-[6-(N-naphthalen-1-ylanilino)naphthalen-2-yl]anthracene-9-carbonitrile is sourced from PubChem (CID 59309273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).