1-N',5-N'-bis(4-bromophenyl)-1-N,5-N-bis(4-chloroanilino)-2,4-bis(furan-2-yl)-3-oxopentanediimidamide

C37H28Br2Cl2N6O3 — CID 174548024

About 1-N',5-N'-bis(4-bromophenyl)-1-N,5-N-bis(4-chloroanilino)-2,4-bis(furan-2-yl)-3-oxopentanediimidamide

1-N',5-N'-bis(4-bromophenyl)-1-N,5-N-bis(4-chloroanilino)-2,4-bis(furan-2-yl)-3-oxopentanediimidamide (PubChem CID 174548024) has the molecular formula C37H28Br2Cl2N6O3 and a molecular weight of 835.38 g/mol. Its IUPAC name is 1-N',5-N'-bis(4-bromophenyl)-1-N,5-N-bis(4-chloroanilino)-2,4-bis(furan-2-yl)-3-oxopentanediimidamide.

Molecular Properties

• Compound Name: 1-N',5-N'-bis(4-bromophenyl)-1-N,5-N-bis(4-chloroanilino)-2,4-bis(furan-2-yl)-3-oxopentanediimidamide
• PubChem CID: 174548024
• Molecular Formula: C37H28Br2Cl2N6O3
• Molecular Weight: 835.38 g/mol
• Exact Mass: 832.00
• IUPAC Name: 1-N',5-N'-bis(4-bromophenyl)-1-N,5-N-bis(4-chloroanilino)-2,4-bis(furan-2-yl)-3-oxopentanediimidamide
• SMILES: O=C(C(/C(=N/c1ccc(Br)cc1)NNc1ccc(Cl)cc1)c1ccco1)C(/C(=N/c1ccc(Br)cc1)NNc1ccc(Cl)cc1)c1ccco1
• InChI: InChI=1S/C37H28Br2Cl2N6O3/c38-23-5-13-27(14-6-23)42-36(46-44-29-17-9-25(40)10-18-29)33(31-3-1-21-49-31)35(48)34(32-4-2-22-50-32)37(43-28-15-7-24(39)8-16-28)47-45-30-19-11-26(41)12-20-30/h1-22,33-34,44-45H,(H,42,46)(H,43,47)
• InChIKey: XUTFEQIYCPTNJW-UHFFFAOYSA-N
• XLogP: 10.83
• TPSA: 116.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.38
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N',5-N'-bis(4-bromophenyl)-1-N,5-N-bis(4-chloroanilino)-2,4-bis(furan-2-yl)-3-oxopentanediimidamide?

The IUPAC name of 1-N',5-N'-bis(4-bromophenyl)-1-N,5-N-bis(4-chloroanilino)-2,4-bis(furan-2-yl)-3-oxopentanediimidamide (CID 174548024) is 1-N',5-N'-bis(4-bromophenyl)-1-N,5-N-bis(4-chloroanilino)-2,4-bis(furan-2-yl)-3-oxopentanediimidamide.

What is the SMILES notation for 1-N',5-N'-bis(4-bromophenyl)-1-N,5-N-bis(4-chloroanilino)-2,4-bis(furan-2-yl)-3-oxopentanediimidamide?

The canonical SMILES for 1-N',5-N'-bis(4-bromophenyl)-1-N,5-N-bis(4-chloroanilino)-2,4-bis(furan-2-yl)-3-oxopentanediimidamide is O=C(C(/C(=N/c1ccc(Br)cc1)NNc1ccc(Cl)cc1)c1ccco1)C(/C(=N/c1ccc(Br)cc1)NNc1ccc(Cl)cc1)c1ccco1.

What is the InChIKey of 1-N',5-N'-bis(4-bromophenyl)-1-N,5-N-bis(4-chloroanilino)-2,4-bis(furan-2-yl)-3-oxopentanediimidamide?

The InChIKey is XUTFEQIYCPTNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28Br2Cl2N6O3/c38-23-5-13-27(14-6-23)42-36(46-44-29-17-9-25(40)10-18-29)33(31-3-1-21-49-31)35(48)34(32-4-2-22-50-32)37(43-28-15-7-24(39)8-16-28)47-45-30-19-11-26(41)12-20-30/h1-22,33-34,44-45H,(H,42,46)(H,43,47).

What are the key properties of 1-N',5-N'-bis(4-bromophenyl)-1-N,5-N-bis(4-chloroanilino)-2,4-bis(furan-2-yl)-3-oxopentanediimidamide?

1-N',5-N'-bis(4-bromophenyl)-1-N,5-N-bis(4-chloroanilino)-2,4-bis(furan-2-yl)-3-oxopentanediimidamide has a molecular weight of 835.38 g/mol, XLogP of 10.83, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N',5-N'-bis(4-bromophenyl)-1-N,5-N-bis(4-chloroanilino)-2,4-bis(furan-2-yl)-3-oxopentanediimidamide is sourced from PubChem (CID 174548024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).