6-(5-tert-butyl-2-methylphenyl)-13-[13-(2,5-ditert-butylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-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

C53H44N4O8 — CID 59389833

About 6-(5-tert-butyl-2-methylphenyl)-13-[13-(2,5-ditert-butylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-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-(5-tert-butyl-2-methylphenyl)-13-[13-(2,5-ditert-butylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-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 59389833) has the molecular formula C53H44N4O8 and a molecular weight of 864.95 g/mol. Its IUPAC name is 6-(5-tert-butyl-2-methylphenyl)-13-[13-(2,5-ditert-butylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-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-(5-tert-butyl-2-methylphenyl)-13-[13-(2,5-ditert-butylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-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: 59389833
• Molecular Formula: C53H44N4O8
• Molecular Weight: 864.95 g/mol
• Exact Mass: 864.32
• IUPAC Name: 6-(5-tert-butyl-2-methylphenyl)-13-[13-(2,5-ditert-butylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-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: Cc1ccc(C(C)(C)C)cc1N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(N1C(=O)c2ccc4c5c(ccc(c25)C1=O)C(=O)N(c1cc(C(C)(C)C)ccc1C(C)(C)C)C4=O)C3=O
• InChI: InChI=1S/C53H44N4O8/c1-25-11-12-26(51(2,3)4)23-37(25)54-43(58)28-14-18-32-41-33(19-15-29(39(28)41)44(54)59)48(63)56(47(32)62)57-49(64)34-20-16-30-40-31(17-21-35(42(34)40)50(57)65)46(61)55(45(30)60)38-24-27(52(5,6)7)13-22-36(38)53(8,9)10/h11-24H,1-10H3
• InChIKey: UHQXINPNJQMWDP-UHFFFAOYSA-N
• XLogP: 9.60
• TPSA: 149.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.95
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(5-tert-butyl-2-methylphenyl)-13-[13-(2,5-ditert-butylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-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-(5-tert-butyl-2-methylphenyl)-13-[13-(2,5-ditert-butylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-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 59389833) is 6-(5-tert-butyl-2-methylphenyl)-13-[13-(2,5-ditert-butylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-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-(5-tert-butyl-2-methylphenyl)-13-[13-(2,5-ditert-butylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-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-(5-tert-butyl-2-methylphenyl)-13-[13-(2,5-ditert-butylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-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 Cc1ccc(C(C)(C)C)cc1N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(N1C(=O)c2ccc4c5c(ccc(c25)C1=O)C(=O)N(c1cc(C(C)(C)C)ccc1C(C)(C)C)C4=O)C3=O.

What is the InChIKey of 6-(5-tert-butyl-2-methylphenyl)-13-[13-(2,5-ditert-butylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-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 UHQXINPNJQMWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H44N4O8/c1-25-11-12-26(51(2,3)4)23-37(25)54-43(58)28-14-18-32-41-33(19-15-29(39(28)41)44(54)59)48(63)56(47(32)62)57-49(64)34-20-16-30-40-31(17-21-35(42(34)40)50(57)65)46(61)55(45(30)60)38-24-27(52(5,6)7)13-22-36(38)53(8,9)10/h11-24H,1-10H3.

What are the key properties of 6-(5-tert-butyl-2-methylphenyl)-13-[13-(2,5-ditert-butylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-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-(5-tert-butyl-2-methylphenyl)-13-[13-(2,5-ditert-butylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-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 864.95 g/mol, XLogP of 9.60, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-tert-butyl-2-methylphenyl)-13-[13-(2,5-ditert-butylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-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 59389833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).