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]-2-(trioxidanylsulfanyl)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 — IUPAC name, SMILES, InChIKey & properties

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]-2-(trioxidanylsulfanyl)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 Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

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]-2-(trioxidanylsulfanyl)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]-2-(trioxidanylsulfanyl)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 59025174) has the molecular formula C54H30N4O15S2 and a molecular weight of 1038.98 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]-2-(trioxidanylsulfanyl)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]-2-(trioxidanylsulfanyl)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	59025174
Molecular Formula	C54H30N4O15S2
Molecular Weight	1038.98 g/mol
Exact Mass	1038.11
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]-2-(trioxidanylsulfanyl)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)c(SOOO)c3)C5=O)cc2)cc1
InChI	InChI=1S/C54H30N4O15S2/c1-25-3-9-29(10-4-25)71-30-11-5-26(6-12-30)56-49(61)35-19-21-39-46-40(22-20-36(45(35)46)50(56)62)52(64)57(51(39)63)27-7-13-31(41(23-27)74-73-72-67)32-14-8-28(24-42(32)75(68,69)70)58-53(65)37-17-15-33-43-34(48(60)55(2)47(33)59)16-18-38(44(37)43)54(58)66/h3-24,67H,1-2H3,(H,68,69,70)
InChIKey	QSSSMRFWCIZDBU-UHFFFAOYSA-N
XLogP	9.06
TPSA	251.81 Å²
H-Bond Donors	2
H-Bond Acceptors	15
Rotatable Bonds	10
Heavy Atoms	75
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.98
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 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]-2-(trioxidanylsulfanyl)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 with MolForge

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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]-2-(trioxidanylsulfanyl)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]-2-(trioxidanylsulfanyl)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 59025174) 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]-2-(trioxidanylsulfanyl)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]-2-(trioxidanylsulfanyl)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]-2-(trioxidanylsulfanyl)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)c(SOOO)c3)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]-2-(trioxidanylsulfanyl)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 QSSSMRFWCIZDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30N4O15S2/c1-25-3-9-29(10-4-25)71-30-11-5-26(6-12-30)56-49(61)35-19-21-39-46-40(22-20-36(45(35)46)50(56)62)52(64)57(51(39)63)27-7-13-31(41(23-27)74-73-72-67)32-14-8-28(24-42(32)75(68,69)70)58-53(65)37-17-15-33-43-34(48(60)55(2)47(33)59)16-18-38(44(37)43)54(58)66/h3-24,67H,1-2H3,(H,68,69,70).

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]-2-(trioxidanylsulfanyl)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?

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]-2-(trioxidanylsulfanyl)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 59025174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).