[(3E,5E,7Z,9Z)-8,10-dicyano-2-[(E)-2-cyano-2-isocyano-1-phenylethenyl]-10-isocyano-9-phenyldeca-1,3,5,7,9-pentaenylidene]azanide

C29H15N6- — CID 59061713

About [(3E,5E,7Z,9Z)-8,10-dicyano-2-[(E)-2-cyano-2-isocyano-1-phenylethenyl]-10-isocyano-9-phenyldeca-1,3,5,7,9-pentaenylidene]azanide

[(3E,5E,7Z,9Z)-8,10-dicyano-2-[(E)-2-cyano-2-isocyano-1-phenylethenyl]-10-isocyano-9-phenyldeca-1,3,5,7,9-pentaenylidene]azanide (PubChem CID 59061713) has the molecular formula C29H15N6- and a molecular weight of 447.48 g/mol. Its IUPAC name is [(3E,5E,7Z,9Z)-8,10-dicyano-2-[(E)-2-cyano-2-isocyano-1-phenylethenyl]-10-isocyano-9-phenyldeca-1,3,5,7,9-pentaenylidene]azanide.

Molecular Properties

• Compound Name: [(3E,5E,7Z,9Z)-8,10-dicyano-2-[(E)-2-cyano-2-isocyano-1-phenylethenyl]-10-isocyano-9-phenyldeca-1,3,5,7,9-pentaenylidene]azanide
• PubChem CID: 59061713
• Molecular Formula: C29H15N6-
• Molecular Weight: 447.48 g/mol
• Exact Mass: 447.14
• IUPAC Name: [(3E,5E,7Z,9Z)-8,10-dicyano-2-[(E)-2-cyano-2-isocyano-1-phenylethenyl]-10-isocyano-9-phenyldeca-1,3,5,7,9-pentaenylidene]azanide
• SMILES: [C-]#[N+]/C(C#N)=C(C(\C#N)=C\C=C\C=C\C(=C=[N-])/C(=C(\C#N)[N+]#[C-])c1ccccc1)/c1ccccc1
• InChI: InChI=1S/C29H15N6/c1-34-26(20-32)28(22-12-6-3-7-13-22)24(18-30)16-10-5-11-17-25(19-31)29(27(21-33)35-2)23-14-8-4-9-15-23/h3-17H/q-1/b10-5+,17-11+,24-16+,28-26-,29-27+
• InChIKey: NEOJGFNMTJJSOB-YFGLEESYSA-N
• XLogP: 6.42
• TPSA: 102.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.48
LogP ≤ 5	6.42
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3E,5E,7Z,9Z)-8,10-dicyano-2-[(E)-2-cyano-2-isocyano-1-phenylethenyl]-10-isocyano-9-phenyldeca-1,3,5,7,9-pentaenylidene]azanide?

The IUPAC name of [(3E,5E,7Z,9Z)-8,10-dicyano-2-[(E)-2-cyano-2-isocyano-1-phenylethenyl]-10-isocyano-9-phenyldeca-1,3,5,7,9-pentaenylidene]azanide (CID 59061713) is [(3E,5E,7Z,9Z)-8,10-dicyano-2-[(E)-2-cyano-2-isocyano-1-phenylethenyl]-10-isocyano-9-phenyldeca-1,3,5,7,9-pentaenylidene]azanide.

What is the SMILES notation for [(3E,5E,7Z,9Z)-8,10-dicyano-2-[(E)-2-cyano-2-isocyano-1-phenylethenyl]-10-isocyano-9-phenyldeca-1,3,5,7,9-pentaenylidene]azanide?

The canonical SMILES for [(3E,5E,7Z,9Z)-8,10-dicyano-2-[(E)-2-cyano-2-isocyano-1-phenylethenyl]-10-isocyano-9-phenyldeca-1,3,5,7,9-pentaenylidene]azanide is [C-]#[N+]/C(C#N)=C(C(\C#N)=C\C=C\C=C\C(=C=[N-])/C(=C(\C#N)[N+]#[C-])c1ccccc1)/c1ccccc1.

What is the InChIKey of [(3E,5E,7Z,9Z)-8,10-dicyano-2-[(E)-2-cyano-2-isocyano-1-phenylethenyl]-10-isocyano-9-phenyldeca-1,3,5,7,9-pentaenylidene]azanide?

The InChIKey is NEOJGFNMTJJSOB-YFGLEESYSA-N. The full InChI is InChI=1S/C29H15N6/c1-34-26(20-32)28(22-12-6-3-7-13-22)24(18-30)16-10-5-11-17-25(19-31)29(27(21-33)35-2)23-14-8-4-9-15-23/h3-17H/q-1/b10-5+,17-11+,24-16+,28-26-,29-27+.

What are the key properties of [(3E,5E,7Z,9Z)-8,10-dicyano-2-[(E)-2-cyano-2-isocyano-1-phenylethenyl]-10-isocyano-9-phenyldeca-1,3,5,7,9-pentaenylidene]azanide?

[(3E,5E,7Z,9Z)-8,10-dicyano-2-[(E)-2-cyano-2-isocyano-1-phenylethenyl]-10-isocyano-9-phenyldeca-1,3,5,7,9-pentaenylidene]azanide has a molecular weight of 447.48 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3E,5E,7Z,9Z)-8,10-dicyano-2-[(E)-2-cyano-2-isocyano-1-phenylethenyl]-10-isocyano-9-phenyldeca-1,3,5,7,9-pentaenylidene]azanide is sourced from PubChem (CID 59061713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).