tert-butyl (2S,4E,5Z,7E)-4-[amino(bromo)methylidene]-2-(benzhydrylideneamino)nona-5,7-dienoate

C27H31BrN2O2 — CID 134501803

About tert-butyl (2S,4E,5Z,7E)-4-[amino(bromo)methylidene]-2-(benzhydrylideneamino)nona-5,7-dienoate

tert-butyl (2S,4E,5Z,7E)-4-[amino(bromo)methylidene]-2-(benzhydrylideneamino)nona-5,7-dienoate (PubChem CID 134501803) has the molecular formula C27H31BrN2O2 and a molecular weight of 495.46 g/mol. Its IUPAC name is tert-butyl (2S,4E,5Z,7E)-4-[amino(bromo)methylidene]-2-(benzhydrylideneamino)nona-5,7-dienoate.

Molecular Properties

• Compound Name: tert-butyl (2S,4E,5Z,7E)-4-[amino(bromo)methylidene]-2-(benzhydrylideneamino)nona-5,7-dienoate
• PubChem CID: 134501803
• Molecular Formula: C27H31BrN2O2
• Molecular Weight: 495.46 g/mol
• Exact Mass: 494.16
• IUPAC Name: tert-butyl (2S,4E,5Z,7E)-4-[amino(bromo)methylidene]-2-(benzhydrylideneamino)nona-5,7-dienoate
• SMILES: C/C=C/C=C\C(C[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C)=C(/N)Br
• InChI: InChI=1S/C27H31BrN2O2/c1-5-6-9-18-22(25(28)29)19-23(26(31)32-27(2,3)4)30-24(20-14-10-7-11-15-20)21-16-12-8-13-17-21/h5-18,23H,19,29H2,1-4H3/b6-5+,18-9-,25-22+/t23-/m0/s1
• InChIKey: YFMINWWHEXMZHD-KKZVSAJBSA-N
• XLogP: 6.32
• TPSA: 64.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.46
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4E,5Z,7E)-4-[amino(bromo)methylidene]-2-(benzhydrylideneamino)nona-5,7-dienoate?

The IUPAC name of tert-butyl (2S,4E,5Z,7E)-4-[amino(bromo)methylidene]-2-(benzhydrylideneamino)nona-5,7-dienoate (CID 134501803) is tert-butyl (2S,4E,5Z,7E)-4-[amino(bromo)methylidene]-2-(benzhydrylideneamino)nona-5,7-dienoate.

What is the SMILES notation for tert-butyl (2S,4E,5Z,7E)-4-[amino(bromo)methylidene]-2-(benzhydrylideneamino)nona-5,7-dienoate?

The canonical SMILES for tert-butyl (2S,4E,5Z,7E)-4-[amino(bromo)methylidene]-2-(benzhydrylideneamino)nona-5,7-dienoate is C/C=C/C=C\C(C[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C)=C(/N)Br.

What is the InChIKey of tert-butyl (2S,4E,5Z,7E)-4-[amino(bromo)methylidene]-2-(benzhydrylideneamino)nona-5,7-dienoate?

The InChIKey is YFMINWWHEXMZHD-KKZVSAJBSA-N. The full InChI is InChI=1S/C27H31BrN2O2/c1-5-6-9-18-22(25(28)29)19-23(26(31)32-27(2,3)4)30-24(20-14-10-7-11-15-20)21-16-12-8-13-17-21/h5-18,23H,19,29H2,1-4H3/b6-5+,18-9-,25-22+/t23-/m0/s1.

What are the key properties of tert-butyl (2S,4E,5Z,7E)-4-[amino(bromo)methylidene]-2-(benzhydrylideneamino)nona-5,7-dienoate?

tert-butyl (2S,4E,5Z,7E)-4-[amino(bromo)methylidene]-2-(benzhydrylideneamino)nona-5,7-dienoate has a molecular weight of 495.46 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4E,5Z,7E)-4-[amino(bromo)methylidene]-2-(benzhydrylideneamino)nona-5,7-dienoate is sourced from PubChem (CID 134501803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).