N-[[(1E,3Z,6E,8E)-1,9-bis(furan-2-yl)nona-1,3,6,8-tetraen-5-ylidene]amino]-2,4-dinitroaniline

C23H18N4O6 — CID 171979974

About N-[[(1E,3Z,6E,8E)-1,9-bis(furan-2-yl)nona-1,3,6,8-tetraen-5-ylidene]amino]-2,4-dinitroaniline

N-[[(1E,3Z,6E,8E)-1,9-bis(furan-2-yl)nona-1,3,6,8-tetraen-5-ylidene]amino]-2,4-dinitroaniline (PubChem CID 171979974) has the molecular formula C23H18N4O6 and a molecular weight of 446.42 g/mol. Its IUPAC name is N-[[(1E,3Z,6E,8E)-1,9-bis(furan-2-yl)nona-1,3,6,8-tetraen-5-ylidene]amino]-2,4-dinitroaniline.

Molecular Properties

• Compound Name: N-[[(1E,3Z,6E,8E)-1,9-bis(furan-2-yl)nona-1,3,6,8-tetraen-5-ylidene]amino]-2,4-dinitroaniline
• PubChem CID: 171979974
• Molecular Formula: C23H18N4O6
• Molecular Weight: 446.42 g/mol
• Exact Mass: 446.12
• IUPAC Name: N-[[(1E,3Z,6E,8E)-1,9-bis(furan-2-yl)nona-1,3,6,8-tetraen-5-ylidene]amino]-2,4-dinitroaniline
• SMILES: O=[N+]([O-])c1ccc(N/N=C(\C=C/C=C/c2ccco2)/C=C/C=C/c2ccco2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C23H18N4O6/c28-26(29)19-13-14-22(23(17-19)27(30)31)25-24-18(7-1-3-9-20-11-5-15-32-20)8-2-4-10-21-12-6-16-33-21/h1-17,25H/b7-1-,8-2+,9-3+,10-4+,24-18+
• InChIKey: HUXVYZXNUJMLIE-VWKHUSRSSA-N
• XLogP: 6.00
• TPSA: 136.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.42
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(1E,3Z,6E,8E)-1,9-bis(furan-2-yl)nona-1,3,6,8-tetraen-5-ylidene]amino]-2,4-dinitroaniline?

The IUPAC name of N-[[(1E,3Z,6E,8E)-1,9-bis(furan-2-yl)nona-1,3,6,8-tetraen-5-ylidene]amino]-2,4-dinitroaniline (CID 171979974) is N-[[(1E,3Z,6E,8E)-1,9-bis(furan-2-yl)nona-1,3,6,8-tetraen-5-ylidene]amino]-2,4-dinitroaniline.

What is the SMILES notation for N-[[(1E,3Z,6E,8E)-1,9-bis(furan-2-yl)nona-1,3,6,8-tetraen-5-ylidene]amino]-2,4-dinitroaniline?

The canonical SMILES for N-[[(1E,3Z,6E,8E)-1,9-bis(furan-2-yl)nona-1,3,6,8-tetraen-5-ylidene]amino]-2,4-dinitroaniline is O=[N+]([O-])c1ccc(N/N=C(\C=C/C=C/c2ccco2)/C=C/C=C/c2ccco2)c([N+](=O)[O-])c1.

What is the InChIKey of N-[[(1E,3Z,6E,8E)-1,9-bis(furan-2-yl)nona-1,3,6,8-tetraen-5-ylidene]amino]-2,4-dinitroaniline?

The InChIKey is HUXVYZXNUJMLIE-VWKHUSRSSA-N. The full InChI is InChI=1S/C23H18N4O6/c28-26(29)19-13-14-22(23(17-19)27(30)31)25-24-18(7-1-3-9-20-11-5-15-32-20)8-2-4-10-21-12-6-16-33-21/h1-17,25H/b7-1-,8-2+,9-3+,10-4+,24-18+.

What are the key properties of N-[[(1E,3Z,6E,8E)-1,9-bis(furan-2-yl)nona-1,3,6,8-tetraen-5-ylidene]amino]-2,4-dinitroaniline?

N-[[(1E,3Z,6E,8E)-1,9-bis(furan-2-yl)nona-1,3,6,8-tetraen-5-ylidene]amino]-2,4-dinitroaniline has a molecular weight of 446.42 g/mol, XLogP of 6.00, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1E,3Z,6E,8E)-1,9-bis(furan-2-yl)nona-1,3,6,8-tetraen-5-ylidene]amino]-2,4-dinitroaniline is sourced from PubChem (CID 171979974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).