2,3-dibromo-6,13-dipentyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone

C24H24Br2N2O4 — CID 44549418

About 2,3-dibromo-6,13-dipentyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone

2,3-dibromo-6,13-dipentyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone (PubChem CID 44549418) has the molecular formula C24H24Br2N2O4 and a molecular weight of 564.27 g/mol. Its IUPAC name is 2,3-dibromo-6,13-dipentyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone.

Molecular Properties

• Compound Name: 2,3-dibromo-6,13-dipentyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
• PubChem CID: 44549418
• Molecular Formula: C24H24Br2N2O4
• Molecular Weight: 564.27 g/mol
• Exact Mass: 562.01
• IUPAC Name: 2,3-dibromo-6,13-dipentyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
• SMILES: CCCCCN1C(=O)c2ccc3c4c(c(Br)c(Br)c(c24)C1=O)C(=O)N(CCCCC)C3=O
• InChI: InChI=1S/C24H24Br2N2O4/c1-3-5-7-11-27-21(29)13-9-10-14-16-15(13)17(23(27)31)19(25)20(26)18(16)24(32)28(22(14)30)12-8-6-4-2/h9-10H,3-8,11-12H2,1-2H3
• InChIKey: QZJQDRBMRUOFOS-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.27
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-6,13-dipentyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?

The IUPAC name of 2,3-dibromo-6,13-dipentyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone (CID 44549418) is 2,3-dibromo-6,13-dipentyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone.

What is the SMILES notation for 2,3-dibromo-6,13-dipentyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?

The canonical SMILES for 2,3-dibromo-6,13-dipentyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone is CCCCCN1C(=O)c2ccc3c4c(c(Br)c(Br)c(c24)C1=O)C(=O)N(CCCCC)C3=O.

What is the InChIKey of 2,3-dibromo-6,13-dipentyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?

The InChIKey is QZJQDRBMRUOFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Br2N2O4/c1-3-5-7-11-27-21(29)13-9-10-14-16-15(13)17(23(27)31)19(25)20(26)18(16)24(32)28(22(14)30)12-8-6-4-2/h9-10H,3-8,11-12H2,1-2H3.

What are the key properties of 2,3-dibromo-6,13-dipentyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?

2,3-dibromo-6,13-dipentyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone has a molecular weight of 564.27 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dibromo-6,13-dipentyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 44549418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).