(2E)-2-isocyano-2-[7-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile

C36H29N3O — CID 158452716

About (2E)-2-isocyano-2-[7-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile

(2E)-2-isocyano-2-[7-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile (PubChem CID 158452716) has the molecular formula C36H29N3O and a molecular weight of 519.65 g/mol. Its IUPAC name is (2E)-2-isocyano-2-[7-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile.

Molecular Properties

• Compound Name: (2E)-2-isocyano-2-[7-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile
• PubChem CID: 158452716
• Molecular Formula: C36H29N3O
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.23
• IUPAC Name: (2E)-2-isocyano-2-[7-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile
• SMILES: [C-]#[N+]/C(C#N)=C1/C=C(/C=C/c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2)OC2(CCCC2)C1
• InChI: InChI=1S/C36H29N3O/c1-38-34(26-37)29-24-32(40-36(25-29)22-7-8-23-36)21-18-27-16-19-31(20-17-27)39(30-12-3-2-4-13-30)35-15-9-11-28-10-5-6-14-33(28)35/h2-6,9-21,24H,7-8,22-23,25H2/b21-18+,34-29-
• InChIKey: LHYSSHCREXKDJU-BEHNAZTRSA-N
• XLogP: 9.64
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-isocyano-2-[7-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile?

The IUPAC name of (2E)-2-isocyano-2-[7-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile (CID 158452716) is (2E)-2-isocyano-2-[7-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile.

What is the SMILES notation for (2E)-2-isocyano-2-[7-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile?

The canonical SMILES for (2E)-2-isocyano-2-[7-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile is [C-]#[N+]/C(C#N)=C1/C=C(/C=C/c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2)OC2(CCCC2)C1.

What is the InChIKey of (2E)-2-isocyano-2-[7-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile?

The InChIKey is LHYSSHCREXKDJU-BEHNAZTRSA-N. The full InChI is InChI=1S/C36H29N3O/c1-38-34(26-37)29-24-32(40-36(25-29)22-7-8-23-36)21-18-27-16-19-31(20-17-27)39(30-12-3-2-4-13-30)35-15-9-11-28-10-5-6-14-33(28)35/h2-6,9-21,24H,7-8,22-23,25H2/b21-18+,34-29-.

What are the key properties of (2E)-2-isocyano-2-[7-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile?

(2E)-2-isocyano-2-[7-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile has a molecular weight of 519.65 g/mol, XLogP of 9.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-isocyano-2-[7-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile is sourced from PubChem (CID 158452716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).