6-(4-nitrophenyl)-13-tridecan-7-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C33H35N3O6 — CID 177454530

About 6-(4-nitrophenyl)-13-tridecan-7-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

6-(4-nitrophenyl)-13-tridecan-7-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (PubChem CID 177454530) has the molecular formula C33H35N3O6 and a molecular weight of 569.66 g/mol. Its IUPAC name is 6-(4-nitrophenyl)-13-tridecan-7-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

Molecular Properties

• Compound Name: 6-(4-nitrophenyl)-13-tridecan-7-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
• PubChem CID: 177454530
• Molecular Formula: C33H35N3O6
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.25
• IUPAC Name: 6-(4-nitrophenyl)-13-tridecan-7-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
• SMILES: CCCCCCC(CCCCCC)N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(c1ccc([N+](=O)[O-])cc1)C3=O
• InChI: InChI=1S/C33H35N3O6/c1-3-5-7-9-11-21(12-10-8-6-4-2)34-30(37)24-17-19-26-29-27(20-18-25(28(24)29)31(34)38)33(40)35(32(26)39)22-13-15-23(16-14-22)36(41)42/h13-21H,3-12H2,1-2H3
• InChIKey: BBVANWZSDUGWEN-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 117.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-nitrophenyl)-13-tridecan-7-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?

The IUPAC name of 6-(4-nitrophenyl)-13-tridecan-7-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (CID 177454530) is 6-(4-nitrophenyl)-13-tridecan-7-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

What is the SMILES notation for 6-(4-nitrophenyl)-13-tridecan-7-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?

The canonical SMILES for 6-(4-nitrophenyl)-13-tridecan-7-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is CCCCCCC(CCCCCC)N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(c1ccc([N+](=O)[O-])cc1)C3=O.

What is the InChIKey of 6-(4-nitrophenyl)-13-tridecan-7-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?

The InChIKey is BBVANWZSDUGWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O6/c1-3-5-7-9-11-21(12-10-8-6-4-2)34-30(37)24-17-19-26-29-27(20-18-25(28(24)29)31(34)38)33(40)35(32(26)39)22-13-15-23(16-14-22)36(41)42/h13-21H,3-12H2,1-2H3.

What are the key properties of 6-(4-nitrophenyl)-13-tridecan-7-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?

6-(4-nitrophenyl)-13-tridecan-7-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone has a molecular weight of 569.66 g/mol, XLogP of 7.45, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-nitrophenyl)-13-tridecan-7-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 177454530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).