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

C26H12N2O10S2-2 — CID 132504062

IUPAC4-[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
SMILESO=C1c2ccc3c4c(ccc(c24)C(=O)N1c1ccc(S(=O)(=O)[O-])cc1)C(=O)N(c1ccc(S(=O)(=O)[O-])cc1)C3=O
InChIInChI=1S/C26H14N2O10S2/c29-23-17-9-11-19-22-20(26(32)28(25(19)31)14-3-7-16(8-4-14)40(36,37)38)12-10-18(21(17)22)24(30)27(23)13-1-5-15(6-2-13)39(33,34)35/h1-12H,(H,33,34,35)(H,36,37,38)/p-2
InChIKeyKXWAXPQHXDKTDW-UHFFFAOYSA-L
MW576.52 g/mol
LogP2.25
Rot. Bonds4

About 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

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 (PubChem CID 132504062) has the molecular formula C26H12N2O10S2-2 and a molecular weight of 576.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID132504062
Molecular FormulaC26H12N2O10S2-2
Molecular Weight576.52 g/mol
Exact Mass575.99
IUPAC Name4-[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
SMILESO=C1c2ccc3c4c(ccc(c24)C(=O)N1c1ccc(S(=O)(=O)[O-])cc1)C(=O)N(c1ccc(S(=O)(=O)[O-])cc1)C3=O
InChIInChI=1S/C26H14N2O10S2/c29-23-17-9-11-19-22-20(26(32)28(25(19)31)14-3-7-16(8-4-14)40(36,37)38)12-10-18(21(17)22)24(30)27(23)13-1-5-15(6-2-13)39(33,34)35/h1-12H,(H,33,34,35)(H,36,37,38)/p-2
InChIKeyKXWAXPQHXDKTDW-UHFFFAOYSA-L
XLogP2.25
TPSA189.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.52
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-[(2E)-2-[[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylidene]hydrazinyl]benzenesulfonate
CID 45253905
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
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
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
4-(1,3-dioxoisoindol-2-yl)benzenesulfonyl bromide
CID 87384764
6,13-bis(4-cyclopentylphenyl)-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 58934403
7,18-bis[4-(dimethylamino)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-decaene-6,8,17,19-tetrone
CID 58203057
2-[4-(trihydroxy-λ4-sulfanyl)phenyl]isoindole-1,3-dione
CID 20755596
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
6-(4-fluorophenyl)-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
CID 882704
2-(4-propan-2-ylsulfonylphenyl)isoindole-1,3-dione
CID 168517806

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1c2ccc3c4c(ccc(c24)C(=O)N1c1ccc(S(=O)(=O)[O-])cc1)C(=O)N(c1ccc(S(=O)(=O)[O-])cc1)C3=O.
What is the InChIKey of 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?
The InChIKey is KXWAXPQHXDKTDW-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H14N2O10S2/c29-23-17-9-11-19-22-20(26(32)28(25(19)31)14-3-7-16(8-4-14)40(36,37)38)12-10-18(21(17)22)24(30)27(23)13-1-5-15(6-2-13)39(33,34)35/h1-12H,(H,33,34,35)(H,36,37,38)/p-2.
What are the key properties of 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?
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 has a molecular weight of 576.52 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 132504062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).