(2E)-2-isocyano-2-[3-isocyano-5,5-dimethyl-4-[(E)-2-[4-[methyl-(12-methyl-4-oxotridecyl)amino]phenyl]ethenyl]furan-2-ylidene]acetonitrile

C33H42N4O2 — CID 159277906

About (2E)-2-isocyano-2-[3-isocyano-5,5-dimethyl-4-[(E)-2-[4-[methyl-(12-methyl-4-oxotridecyl)amino]phenyl]ethenyl]furan-2-ylidene]acetonitrile

(2E)-2-isocyano-2-[3-isocyano-5,5-dimethyl-4-[(E)-2-[4-[methyl-(12-methyl-4-oxotridecyl)amino]phenyl]ethenyl]furan-2-ylidene]acetonitrile (PubChem CID 159277906) has the molecular formula C33H42N4O2 and a molecular weight of 526.73 g/mol. Its IUPAC name is (2E)-2-isocyano-2-[3-isocyano-5,5-dimethyl-4-[(E)-2-[4-[methyl-(12-methyl-4-oxotridecyl)amino]phenyl]ethenyl]furan-2-ylidene]acetonitrile.

Molecular Properties

• Compound Name: (2E)-2-isocyano-2-[3-isocyano-5,5-dimethyl-4-[(E)-2-[4-[methyl-(12-methyl-4-oxotridecyl)amino]phenyl]ethenyl]furan-2-ylidene]acetonitrile
• PubChem CID: 159277906
• Molecular Formula: C33H42N4O2
• Molecular Weight: 526.73 g/mol
• Exact Mass: 526.33
• IUPAC Name: (2E)-2-isocyano-2-[3-isocyano-5,5-dimethyl-4-[(E)-2-[4-[methyl-(12-methyl-4-oxotridecyl)amino]phenyl]ethenyl]furan-2-ylidene]acetonitrile
• SMILES: [C-]#[N+]C1=C(/C=C/c2ccc(N(C)CCCC(=O)CCCCCCCC(C)C)cc2)C(C)(C)O/C1=C(\C#N)[N+]#[C-]
• InChI: InChI=1S/C33H42N4O2/c1-25(2)14-11-9-8-10-12-15-28(38)16-13-23-37(7)27-20-17-26(18-21-27)19-22-29-31(36-6)32(30(24-34)35-5)39-33(29,3)4/h17-22,25H,8-16,23H2,1-4,7H3/b22-19+,32-30+
• InChIKey: XXJHUMKBQLZSSA-ADBSXXMESA-N
• XLogP: 8.51
• TPSA: 62.05 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.73
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-isocyano-5,5-dimethyl-4-[(E)-2-[4-[methyl-(12-methyl-4-oxotridecyl)amino]phenyl]ethenyl]furan-2-ylidene]acetonitrile?

The IUPAC name of (2E)-2-isocyano-2-[3-isocyano-5,5-dimethyl-4-[(E)-2-[4-[methyl-(12-methyl-4-oxotridecyl)amino]phenyl]ethenyl]furan-2-ylidene]acetonitrile (CID 159277906) is (2E)-2-isocyano-2-[3-isocyano-5,5-dimethyl-4-[(E)-2-[4-[methyl-(12-methyl-4-oxotridecyl)amino]phenyl]ethenyl]furan-2-ylidene]acetonitrile.

What is the SMILES notation for (2E)-2-isocyano-2-[3-isocyano-5,5-dimethyl-4-[(E)-2-[4-[methyl-(12-methyl-4-oxotridecyl)amino]phenyl]ethenyl]furan-2-ylidene]acetonitrile?

The canonical SMILES for (2E)-2-isocyano-2-[3-isocyano-5,5-dimethyl-4-[(E)-2-[4-[methyl-(12-methyl-4-oxotridecyl)amino]phenyl]ethenyl]furan-2-ylidene]acetonitrile is [C-]#[N+]C1=C(/C=C/c2ccc(N(C)CCCC(=O)CCCCCCCC(C)C)cc2)C(C)(C)O/C1=C(\C#N)[N+]#[C-].

What is the InChIKey of (2E)-2-isocyano-2-[3-isocyano-5,5-dimethyl-4-[(E)-2-[4-[methyl-(12-methyl-4-oxotridecyl)amino]phenyl]ethenyl]furan-2-ylidene]acetonitrile?

The InChIKey is XXJHUMKBQLZSSA-ADBSXXMESA-N. The full InChI is InChI=1S/C33H42N4O2/c1-25(2)14-11-9-8-10-12-15-28(38)16-13-23-37(7)27-20-17-26(18-21-27)19-22-29-31(36-6)32(30(24-34)35-5)39-33(29,3)4/h17-22,25H,8-16,23H2,1-4,7H3/b22-19+,32-30+.

What are the key properties of (2E)-2-isocyano-2-[3-isocyano-5,5-dimethyl-4-[(E)-2-[4-[methyl-(12-methyl-4-oxotridecyl)amino]phenyl]ethenyl]furan-2-ylidene]acetonitrile?

(2E)-2-isocyano-2-[3-isocyano-5,5-dimethyl-4-[(E)-2-[4-[methyl-(12-methyl-4-oxotridecyl)amino]phenyl]ethenyl]furan-2-ylidene]acetonitrile has a molecular weight of 526.73 g/mol, XLogP of 8.51, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-isocyano-2-[3-isocyano-5,5-dimethyl-4-[(E)-2-[4-[methyl-(12-methyl-4-oxotridecyl)amino]phenyl]ethenyl]furan-2-ylidene]acetonitrile is sourced from PubChem (CID 159277906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).