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-(trihydroxy-λ4-sulfanyl)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

C54H32N4O15S2 — CID 21138005

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-(trihydroxy-λ4-sulfanyl)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-(trihydroxy-λ4-sulfanyl)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 21138005) has the molecular formula C54H32N4O15S2 and a molecular weight of 1041.00 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-(trihydroxy-λ4-sulfanyl)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-(trihydroxy-λ4-sulfanyl)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: 21138005
• Molecular Formula: C54H32N4O15S2
• Molecular Weight: 1041.00 g/mol
• Exact Mass: 1040.13
• 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-(trihydroxy-λ4-sulfanyl)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(S(O)(O)O)c3)C5=O)cc2)cc1
• InChI: InChI=1S/C54H32N4O15S2/c1-25-3-9-29(10-4-25)73-30-11-5-26(6-12-30)56-49(61)35-19-21-39-46-40(22-20-36(45(35)46)50(56)62)54(66)58(53(39)65)28-8-14-32(42(24-28)75(70,71)72)31-13-7-27(23-41(31)74(67,68)69)57-51(63)37-17-15-33-43-34(48(60)55(2)47(33)59)16-18-38(44(37)43)52(57)64/h3-24,70-72H,1-2H3,(H,67,68,69)
• InChIKey: LZQXBTXDVWQOFO-UHFFFAOYSA-N
• XLogP: 9.22
• TPSA: 273.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.00
LogP ≤ 5	9.22
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 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-(trihydroxy-λ4-sulfanyl)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-(trihydroxy-λ4-sulfanyl)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 21138005) 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-(trihydroxy-λ4-sulfanyl)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-(trihydroxy-λ4-sulfanyl)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-(trihydroxy-λ4-sulfanyl)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(S(O)(O)O)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-(trihydroxy-λ4-sulfanyl)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 LZQXBTXDVWQOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N4O15S2/c1-25-3-9-29(10-4-25)73-30-11-5-26(6-12-30)56-49(61)35-19-21-39-46-40(22-20-36(45(35)46)50(56)62)54(66)58(53(39)65)28-8-14-32(42(24-28)75(70,71)72)31-13-7-27(23-41(31)74(67,68)69)57-51(63)37-17-15-33-43-34(48(60)55(2)47(33)59)16-18-38(44(37)43)52(57)64/h3-24,70-72H,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]-2-(trihydroxy-λ4-sulfanyl)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-(trihydroxy-λ4-sulfanyl)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 1041.00 g/mol, XLogP of 9.22, 8 rotatable bonds, 4 hydrogen bond donors, and 14 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]-2-(trihydroxy-λ4-sulfanyl)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 21138005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).