5-[13-(3,5-dicarboxyphenyl)-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]benzene-1,3-dicarboxylic acid

C30H14N2O12 — CID 2832556

IUPAC5-[13-(3,5-dicarboxyphenyl)-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]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2cc(C(=O)O)cc(C(=O)O)c2)C4=O)c1
InChIInChI=1S/C30H14N2O12/c33-23-17-1-2-18-22-20(26(36)32(24(18)34)16-9-13(29(41)42)6-14(10-16)30(43)44)4-3-19(21(17)22)25(35)31(23)15-7-11(27(37)38)5-12(8-15)28(39)40/h1-10H,(H,37,38)(H,39,40)(H,41,42)(H,43,44)
InChIKeyRYFYCPDCRKHALS-UHFFFAOYSA-N
MW594.44 g/mol
LogP3.23
Rot. Bonds6

About 5-[13-(3,5-dicarboxyphenyl)-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]benzene-1,3-dicarboxylic acid

5-[13-(3,5-dicarboxyphenyl)-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]benzene-1,3-dicarboxylic acid (PubChem CID 2832556) has the molecular formula C30H14N2O12 and a molecular weight of 594.44 g/mol. Its IUPAC name is 5-[13-(3,5-dicarboxyphenyl)-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]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[13-(3,5-dicarboxyphenyl)-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]benzene-1,3-dicarboxylic acid
PubChem CID2832556
Molecular FormulaC30H14N2O12
Molecular Weight594.44 g/mol
Exact Mass594.05
IUPAC Name5-[13-(3,5-dicarboxyphenyl)-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]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2cc(C(=O)O)cc(C(=O)O)c2)C4=O)c1
InChIInChI=1S/C30H14N2O12/c33-23-17-1-2-18-22-20(26(36)32(24(18)34)16-9-13(29(41)42)6-14(10-16)30(43)44)4-3-19(21(17)22)25(35)31(23)15-7-11(27(37)38)5-12(8-15)28(39)40/h1-10H,(H,37,38)(H,39,40)(H,41,42)(H,43,44)
InChIKeyRYFYCPDCRKHALS-UHFFFAOYSA-N
XLogP3.23
TPSA223.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.44
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[13-(3,5-dicarboxyphenyl)-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]benzene-1,3-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[13-(3,5-dicarboxyphenyl)-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]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[13-(3,5-dicarboxyphenyl)-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]benzene-1,3-dicarboxylic acid (CID 2832556) is 5-[13-(3,5-dicarboxyphenyl)-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]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[13-(3,5-dicarboxyphenyl)-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]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[13-(3,5-dicarboxyphenyl)-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]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2cc(C(=O)O)cc(C(=O)O)c2)C4=O)c1.
What is the InChIKey of 5-[13-(3,5-dicarboxyphenyl)-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]benzene-1,3-dicarboxylic acid?
The InChIKey is RYFYCPDCRKHALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H14N2O12/c33-23-17-1-2-18-22-20(26(36)32(24(18)34)16-9-13(29(41)42)6-14(10-16)30(43)44)4-3-19(21(17)22)25(35)31(23)15-7-11(27(37)38)5-12(8-15)28(39)40/h1-10H,(H,37,38)(H,39,40)(H,41,42)(H,43,44).
What are the key properties of 5-[13-(3,5-dicarboxyphenyl)-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]benzene-1,3-dicarboxylic acid?
5-[13-(3,5-dicarboxyphenyl)-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]benzene-1,3-dicarboxylic acid has a molecular weight of 594.44 g/mol, XLogP of 3.23, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[13-(3,5-dicarboxyphenyl)-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]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 2832556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).