4-[2-[2-(4-sulfophenoxy)-4-(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-(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)phenoxy]benzenesulfonic acid

C52H26N4O16S2 — CID 101452818

About 4-[2-[2-(4-sulfophenoxy)-4-(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-(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)phenoxy]benzenesulfonic acid

4-[2-[2-(4-sulfophenoxy)-4-(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-(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)phenoxy]benzenesulfonic acid (PubChem CID 101452818) has the molecular formula C52H26N4O16S2 and a molecular weight of 1026.93 g/mol. Its IUPAC name is 4-[2-[2-(4-sulfophenoxy)-4-(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-(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)phenoxy]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[2-[2-(4-sulfophenoxy)-4-(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-(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)phenoxy]benzenesulfonic acid
• PubChem CID: 101452818
• Molecular Formula: C52H26N4O16S2
• Molecular Weight: 1026.93 g/mol
• Exact Mass: 1026.08
• IUPAC Name: 4-[2-[2-(4-sulfophenoxy)-4-(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-(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)phenoxy]benzenesulfonic acid
• SMILES: O=C1NC(=O)c2ccc3c4c(ccc1c24)C(=O)N(c1ccc(-c2ccc(N4C(=O)c5ccc6c7c(ccc(c57)C4=O)C(=O)NC6=O)cc2Oc2ccc(S(=O)(=O)O)cc2)c(Oc2ccc(S(=O)(=O)O)cc2)c1)C3=O
• InChI: InChI=1S/C52H26N4O16S2/c57-45-31-13-17-35-43-36(18-14-32(41(31)43)46(58)53-45)50(62)55(49(35)61)23-1-11-29(39(21-23)71-25-3-7-27(8-4-25)73(65,66)67)30-12-2-24(22-40(30)72-26-5-9-28(10-6-26)74(68,69)70)56-51(63)37-19-15-33-42-34(48(60)54-47(33)59)16-20-38(44(37)42)52(56)64/h1-22H,(H,53,57,58)(H,54,59,60)(H,65,66,67)(H,68,69,70)
• InChIKey: AHMODFGRUOLSCE-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 294.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.93
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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 4-[2-[2-(4-sulfophenoxy)-4-(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-(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)phenoxy]benzenesulfonic acid?

The IUPAC name of 4-[2-[2-(4-sulfophenoxy)-4-(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-(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)phenoxy]benzenesulfonic acid (CID 101452818) is 4-[2-[2-(4-sulfophenoxy)-4-(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-(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)phenoxy]benzenesulfonic acid.

What is the SMILES notation for 4-[2-[2-(4-sulfophenoxy)-4-(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-(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)phenoxy]benzenesulfonic acid?

The canonical SMILES for 4-[2-[2-(4-sulfophenoxy)-4-(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-(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)phenoxy]benzenesulfonic acid is O=C1NC(=O)c2ccc3c4c(ccc1c24)C(=O)N(c1ccc(-c2ccc(N4C(=O)c5ccc6c7c(ccc(c57)C4=O)C(=O)NC6=O)cc2Oc2ccc(S(=O)(=O)O)cc2)c(Oc2ccc(S(=O)(=O)O)cc2)c1)C3=O.

What is the InChIKey of 4-[2-[2-(4-sulfophenoxy)-4-(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-(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)phenoxy]benzenesulfonic acid?

The InChIKey is AHMODFGRUOLSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H26N4O16S2/c57-45-31-13-17-35-43-36(18-14-32(41(31)43)46(58)53-45)50(62)55(49(35)61)23-1-11-29(39(21-23)71-25-3-7-27(8-4-25)73(65,66)67)30-12-2-24(22-40(30)72-26-5-9-28(10-6-26)74(68,69)70)56-51(63)37-19-15-33-42-34(48(60)54-47(33)59)16-20-38(44(37)42)52(56)64/h1-22H,(H,53,57,58)(H,54,59,60)(H,65,66,67)(H,68,69,70).

What are the key properties of 4-[2-[2-(4-sulfophenoxy)-4-(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-(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)phenoxy]benzenesulfonic acid?

4-[2-[2-(4-sulfophenoxy)-4-(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-(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)phenoxy]benzenesulfonic acid has a molecular weight of 1026.93 g/mol, XLogP of 7.11, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-(4-sulfophenoxy)-4-(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-(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)phenoxy]benzenesulfonic acid is sourced from PubChem (CID 101452818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).