N-[4-[2-[1,5-diisocyano-6-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline

C54H40N4 — CID 59060442

About N-[4-[2-[1,5-diisocyano-6-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline

N-[4-[2-[1,5-diisocyano-6-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline (PubChem CID 59060442) has the molecular formula C54H40N4 and a molecular weight of 744.94 g/mol. Its IUPAC name is N-[4-[2-[1,5-diisocyano-6-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline.

Molecular Properties

• Compound Name: N-[4-[2-[1,5-diisocyano-6-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline
• PubChem CID: 59060442
• Molecular Formula: C54H40N4
• Molecular Weight: 744.94 g/mol
• Exact Mass: 744.33
• IUPAC Name: N-[4-[2-[1,5-diisocyano-6-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline
• SMILES: [C-]#[N+]c1c(C=Cc2ccc(N(c3ccccc3)c3ccc(C)cc3)cc2)ccc2c([N+]#[C-])c(C=Cc3ccc(N(c4ccccc4)c4ccc(C)cc4)cc3)ccc12
• InChI: InChI=1S/C54H40N4/c1-39-15-29-47(30-16-39)57(45-11-7-5-8-12-45)49-33-21-41(22-34-49)19-25-43-27-37-52-51(53(43)55-3)38-28-44(54(52)56-4)26-20-42-23-35-50(36-24-42)58(46-13-9-6-10-14-46)48-31-17-40(2)18-32-48/h5-38H,1-2H3
• InChIKey: XVGNAQOACOVSQF-UHFFFAOYSA-N
• XLogP: 15.84
• TPSA: 15.20 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.94
LogP ≤ 5	15.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[1,5-diisocyano-6-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline?

The IUPAC name of 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) is N-[4-[2-[1,5-diisocyano-6-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline.

What is the SMILES notation for N-[4-[2-[1,5-diisocyano-6-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline?

The canonical SMILES for N-[4-[2-[1,5-diisocyano-6-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline is [C-]#[N+]c1c(C=Cc2ccc(N(c3ccccc3)c3ccc(C)cc3)cc2)ccc2c([N+]#[C-])c(C=Cc3ccc(N(c4ccccc4)c4ccc(C)cc4)cc3)ccc12.

What is the InChIKey of N-[4-[2-[1,5-diisocyano-6-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline?

The InChIKey is XVGNAQOACOVSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N4/c1-39-15-29-47(30-16-39)57(45-11-7-5-8-12-45)49-33-21-41(22-34-49)19-25-43-27-37-52-51(53(43)55-3)38-28-44(54(52)56-4)26-20-42-23-35-50(36-24-42)58(46-13-9-6-10-14-46)48-31-17-40(2)18-32-48/h5-38H,1-2H3.

What are the key properties of N-[4-[2-[1,5-diisocyano-6-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline?

N-[4-[2-[1,5-diisocyano-6-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline has a molecular weight of 744.94 g/mol, XLogP of 15.84, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[1,5-diisocyano-6-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline is sourced from PubChem (CID 59060442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).