2-[4-[13-[4-(4-methylphenoxy)phenyl]-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]phenyl]-5-(13-methyl-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)benzenesulfonic acid

C54H30N4O12S — CID 59037023

About 2-[4-[13-[4-(4-methylphenoxy)phenyl]-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]phenyl]-5-(13-methyl-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)benzenesulfonic acid

2-[4-[13-[4-(4-methylphenoxy)phenyl]-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]phenyl]-5-(13-methyl-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)benzenesulfonic acid (PubChem CID 59037023) has the molecular formula C54H30N4O12S and a molecular weight of 958.92 g/mol. Its IUPAC name is 2-[4-[13-[4-(4-methylphenoxy)phenyl]-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]phenyl]-5-(13-methyl-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)benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[4-[13-[4-(4-methylphenoxy)phenyl]-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]phenyl]-5-(13-methyl-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)benzenesulfonic acid
• PubChem CID: 59037023
• Molecular Formula: C54H30N4O12S
• Molecular Weight: 958.92 g/mol
• Exact Mass: 958.16
• IUPAC Name: 2-[4-[13-[4-(4-methylphenoxy)phenyl]-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]phenyl]-5-(13-methyl-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)benzenesulfonic acid
• SMILES: Cc1ccc(Oc2ccc(N3C(=O)c4ccc5c6c(ccc(c46)C3=O)C(=O)N(c3ccc(-c4ccc(N6C(=O)c7ccc8c9c(ccc(c79)C6=O)C(=O)N(C)C8=O)cc4S(=O)(=O)O)cc3)C5=O)cc2)cc1
• InChI: InChI=1S/C54H30N4O12S/c1-26-3-12-31(13-4-26)70-32-14-9-29(10-15-32)57-51(63)38-23-21-36-45-37(22-24-39(46(38)45)52(57)64)50(62)56(49(36)61)28-7-5-27(6-8-28)33-16-11-30(25-42(33)71(67,68)69)58-53(65)40-19-17-34-43-35(48(60)55(2)47(34)59)18-20-41(44(40)43)54(58)66/h3-25H,1-2H3,(H,67,68,69)
• InChIKey: KKIQBPWGUTVMRJ-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 213.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.92
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[13-[4-(4-methylphenoxy)phenyl]-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]phenyl]-5-(13-methyl-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)benzenesulfonic acid?

The IUPAC name of 2-[4-[13-[4-(4-methylphenoxy)phenyl]-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]phenyl]-5-(13-methyl-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)benzenesulfonic acid (CID 59037023) is 2-[4-[13-[4-(4-methylphenoxy)phenyl]-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]phenyl]-5-(13-methyl-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)benzenesulfonic acid.

What is the SMILES notation for 2-[4-[13-[4-(4-methylphenoxy)phenyl]-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]phenyl]-5-(13-methyl-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)benzenesulfonic acid?

The canonical SMILES for 2-[4-[13-[4-(4-methylphenoxy)phenyl]-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]phenyl]-5-(13-methyl-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)benzenesulfonic acid is Cc1ccc(Oc2ccc(N3C(=O)c4ccc5c6c(ccc(c46)C3=O)C(=O)N(c3ccc(-c4ccc(N6C(=O)c7ccc8c9c(ccc(c79)C6=O)C(=O)N(C)C8=O)cc4S(=O)(=O)O)cc3)C5=O)cc2)cc1.

What is the InChIKey of 2-[4-[13-[4-(4-methylphenoxy)phenyl]-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]phenyl]-5-(13-methyl-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)benzenesulfonic acid?

The InChIKey is KKIQBPWGUTVMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30N4O12S/c1-26-3-12-31(13-4-26)70-32-14-9-29(10-15-32)57-51(63)38-23-21-36-45-37(22-24-39(46(38)45)52(57)64)50(62)56(49(36)61)28-7-5-27(6-8-28)33-16-11-30(25-42(33)71(67,68)69)58-53(65)40-19-17-34-43-35(48(60)55(2)47(34)59)18-20-41(44(40)43)54(58)66/h3-25H,1-2H3,(H,67,68,69).

What are the key properties of 2-[4-[13-[4-(4-methylphenoxy)phenyl]-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]phenyl]-5-(13-methyl-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)benzenesulfonic acid?

2-[4-[13-[4-(4-methylphenoxy)phenyl]-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]phenyl]-5-(13-methyl-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)benzenesulfonic acid has a molecular weight of 958.92 g/mol, XLogP of 8.64, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[13-[4-(4-methylphenoxy)phenyl]-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]phenyl]-5-(13-methyl-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)benzenesulfonic acid is sourced from PubChem (CID 59037023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).