6,8,17,19-tetraoxo-7,18-bis(4-sulfophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11,22-disulfonic acid

C36H18N2O16S4 — CID 102031955

IUPAC6,8,17,19-tetraoxo-7,18-bis(4-sulfophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11,22-disulfonic acid
SMILESO=C1c2ccc3c4c(S(=O)(=O)O)cc5c6c(ccc(c7c(S(=O)(=O)O)cc(c2c37)C(=O)N1c1ccc(S(=O)(=O)O)cc1)c64)C(=O)N(c1ccc(S(=O)(=O)O)cc1)C5=O
InChIInChI=1S/C36H18N2O16S4/c39-33-21-11-9-19-30-26(58(52,53)54)14-24-28-22(34(40)38(36(24)42)16-3-7-18(8-4-16)56(46,47)48)12-10-20(32(28)30)29-25(57(49,50)51)13-23(27(21)31(19)29)35(41)37(33)15-1-5-17(6-2-15)55(43,44)45/h1-14H,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKeyYPYZGFIOCASCOD-UHFFFAOYSA-N
MW862.81 g/mol
LogP4.33
Rot. Bonds6

About 6,8,17,19-tetraoxo-7,18-bis(4-sulfophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11,22-disulfonic acid

6,8,17,19-tetraoxo-7,18-bis(4-sulfophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11,22-disulfonic acid (PubChem CID 102031955) has the molecular formula C36H18N2O16S4 and a molecular weight of 862.81 g/mol. Its IUPAC name is 6,8,17,19-tetraoxo-7,18-bis(4-sulfophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11,22-disulfonic acid.

Molecular Properties

Compound Name6,8,17,19-tetraoxo-7,18-bis(4-sulfophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11,22-disulfonic acid
PubChem CID102031955
Molecular FormulaC36H18N2O16S4
Molecular Weight862.81 g/mol
Exact Mass861.95
IUPAC Name6,8,17,19-tetraoxo-7,18-bis(4-sulfophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11,22-disulfonic acid
SMILESO=C1c2ccc3c4c(S(=O)(=O)O)cc5c6c(ccc(c7c(S(=O)(=O)O)cc(c2c37)C(=O)N1c1ccc(S(=O)(=O)O)cc1)c64)C(=O)N(c1ccc(S(=O)(=O)O)cc1)C5=O
InChIInChI=1S/C36H18N2O16S4/c39-33-21-11-9-19-30-26(58(52,53)54)14-24-28-22(34(40)38(36(24)42)16-3-7-18(8-4-16)56(46,47)48)12-10-20(32(28)30)29-25(57(49,50)51)13-23(27(21)31(19)29)35(41)37(33)15-1-5-17(6-2-15)55(43,44)45/h1-14H,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKeyYPYZGFIOCASCOD-UHFFFAOYSA-N
XLogP4.33
TPSA292.24 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.81
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 6,8,17,19-tetraoxo-7,18-bis(4-sulfophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11,22-disulfonic acid with MolForge

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Related Compounds

7,18-bis(4-bromophenyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11,22-disulfonic acid
CID 102031951
4-[5,7,12,14-tetraoxo-13-(4-sulfonatophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzenesulfonate
CID 132504062
3-methyl-5-(6,8,17,19-tetraoxo-18-phenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)benzenesulfonic acid;bis(sulfur trioxide)
CID 91228042
4-[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22-[4-sulfo-2-(4-sulfophenyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]-3-(4-sulfophenyl)benzenesulfonic acid
CID 170030844
6,13-bis(4-hydroxyphenyl)-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 1102901
[4-[13-(4-acetyloxyphenyl)-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] acetate
CID 4064457
4-(1,3-dioxoisoindol-2-yl)-2-methylbenzenesulfonic acid
CID 168511809
6,8,17,19-tetraoxo-22-(trioxidanylsulfanyl)-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-sulfonic acid
CID 59687831
4-[2-sulfo-4-[3-(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)benzoyl]phenoxy]benzene-1,3-disulfonic acid
CID 86227958
2-[4-(trihydroxy-λ4-sulfanyl)phenyl]isoindole-1,3-dione
CID 20755596
6,13-bis(4-piperidin-1-ylphenyl)-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 12770234
[4-[13-(4-boronophenyl)-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]boronic acid
CID 66806890

Frequently Asked Questions

What is the IUPAC name of 6,8,17,19-tetraoxo-7,18-bis(4-sulfophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11,22-disulfonic acid?
The IUPAC name of 6,8,17,19-tetraoxo-7,18-bis(4-sulfophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11,22-disulfonic acid (CID 102031955) is 6,8,17,19-tetraoxo-7,18-bis(4-sulfophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11,22-disulfonic acid.
What is the SMILES notation for 6,8,17,19-tetraoxo-7,18-bis(4-sulfophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11,22-disulfonic acid?
The canonical SMILES for 6,8,17,19-tetraoxo-7,18-bis(4-sulfophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11,22-disulfonic acid is O=C1c2ccc3c4c(S(=O)(=O)O)cc5c6c(ccc(c7c(S(=O)(=O)O)cc(c2c37)C(=O)N1c1ccc(S(=O)(=O)O)cc1)c64)C(=O)N(c1ccc(S(=O)(=O)O)cc1)C5=O.
What is the InChIKey of 6,8,17,19-tetraoxo-7,18-bis(4-sulfophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11,22-disulfonic acid?
The InChIKey is YPYZGFIOCASCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H18N2O16S4/c39-33-21-11-9-19-30-26(58(52,53)54)14-24-28-22(34(40)38(36(24)42)16-3-7-18(8-4-16)56(46,47)48)12-10-20(32(28)30)29-25(57(49,50)51)13-23(27(21)31(19)29)35(41)37(33)15-1-5-17(6-2-15)55(43,44)45/h1-14H,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54).
What are the key properties of 6,8,17,19-tetraoxo-7,18-bis(4-sulfophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11,22-disulfonic acid?
6,8,17,19-tetraoxo-7,18-bis(4-sulfophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11,22-disulfonic acid has a molecular weight of 862.81 g/mol, XLogP of 4.33, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8,17,19-tetraoxo-7,18-bis(4-sulfophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11,22-disulfonic acid is sourced from PubChem (CID 102031955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).