(2Z,6E)-2,7-ditert-butyl-N-[(2E,3E)-2-ethylidene-4-fluoro-3-methylhexa-3,5-dienyl]nona-2,6,8-trien-1-imine

C26H40FN — CID 176556879

About (2Z,6E)-2,7-ditert-butyl-N-[(2E,3E)-2-ethylidene-4-fluoro-3-methylhexa-3,5-dienyl]nona-2,6,8-trien-1-imine

(2Z,6E)-2,7-ditert-butyl-N-[(2E,3E)-2-ethylidene-4-fluoro-3-methylhexa-3,5-dienyl]nona-2,6,8-trien-1-imine (PubChem CID 176556879) has the molecular formula C26H40FN and a molecular weight of 385.61 g/mol. Its IUPAC name is (2Z,6E)-2,7-ditert-butyl-N-[(2E,3E)-2-ethylidene-4-fluoro-3-methylhexa-3,5-dienyl]nona-2,6,8-trien-1-imine.

Molecular Properties

• Compound Name: (2Z,6E)-2,7-ditert-butyl-N-[(2E,3E)-2-ethylidene-4-fluoro-3-methylhexa-3,5-dienyl]nona-2,6,8-trien-1-imine
• PubChem CID: 176556879
• Molecular Formula: C26H40FN
• Molecular Weight: 385.61 g/mol
• Exact Mass: 385.31
• IUPAC Name: (2Z,6E)-2,7-ditert-butyl-N-[(2E,3E)-2-ethylidene-4-fluoro-3-methylhexa-3,5-dienyl]nona-2,6,8-trien-1-imine
• SMILES: C=C/C(=C\CC/C=C(\C=N\CC(=C/C)/C(C)=C(/F)C=C)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C26H40FN/c1-11-21(20(4)24(27)13-3)18-28-19-23(26(8,9)10)17-15-14-16-22(12-2)25(5,6)7/h11-13,16-17,19H,2-3,14-15,18H2,1,4-10H3/b21-11-,22-16+,23-17+,24-20+,28-19+
• InChIKey: JMIZDPFTFHNEHF-KQKNSZFKSA-N
• XLogP: 8.34
• TPSA: 12.36 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.61
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (2Z,6E)-2,7-ditert-butyl-N-[(2E,3E)-2-ethylidene-4-fluoro-3-methylhexa-3,5-dienyl]nona-2,6,8-trien-1-imine?

The IUPAC name of (2Z,6E)-2,7-ditert-butyl-N-[(2E,3E)-2-ethylidene-4-fluoro-3-methylhexa-3,5-dienyl]nona-2,6,8-trien-1-imine (CID 176556879) is (2Z,6E)-2,7-ditert-butyl-N-[(2E,3E)-2-ethylidene-4-fluoro-3-methylhexa-3,5-dienyl]nona-2,6,8-trien-1-imine.

What is the SMILES notation for (2Z,6E)-2,7-ditert-butyl-N-[(2E,3E)-2-ethylidene-4-fluoro-3-methylhexa-3,5-dienyl]nona-2,6,8-trien-1-imine?

The canonical SMILES for (2Z,6E)-2,7-ditert-butyl-N-[(2E,3E)-2-ethylidene-4-fluoro-3-methylhexa-3,5-dienyl]nona-2,6,8-trien-1-imine is C=C/C(=C\CC/C=C(\C=N\CC(=C/C)/C(C)=C(/F)C=C)C(C)(C)C)C(C)(C)C.

What is the InChIKey of (2Z,6E)-2,7-ditert-butyl-N-[(2E,3E)-2-ethylidene-4-fluoro-3-methylhexa-3,5-dienyl]nona-2,6,8-trien-1-imine?

The InChIKey is JMIZDPFTFHNEHF-KQKNSZFKSA-N. The full InChI is InChI=1S/C26H40FN/c1-11-21(20(4)24(27)13-3)18-28-19-23(26(8,9)10)17-15-14-16-22(12-2)25(5,6)7/h11-13,16-17,19H,2-3,14-15,18H2,1,4-10H3/b21-11-,22-16+,23-17+,24-20+,28-19+.

What are the key properties of (2Z,6E)-2,7-ditert-butyl-N-[(2E,3E)-2-ethylidene-4-fluoro-3-methylhexa-3,5-dienyl]nona-2,6,8-trien-1-imine?

(2Z,6E)-2,7-ditert-butyl-N-[(2E,3E)-2-ethylidene-4-fluoro-3-methylhexa-3,5-dienyl]nona-2,6,8-trien-1-imine has a molecular weight of 385.61 g/mol, XLogP of 8.34, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,6E)-2,7-ditert-butyl-N-[(2E,3E)-2-ethylidene-4-fluoro-3-methylhexa-3,5-dienyl]nona-2,6,8-trien-1-imine is sourced from PubChem (CID 176556879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).