11,16-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,26(30),27-dodecaene-6,21-disulfonic acid

C26H14N4O8S2 — CID 89297431

IUPAC11,16-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,26(30),27-dodecaene-6,21-disulfonic acid
SMILESO=C1c2ccc3c(=O)n4c5ccc(S(=O)(=O)O)cc5nc4c4ccc(c2c34)C2Nc3cc(S(=O)(=O)O)ccc3N12
InChIInChI=1S/C26H14N4O8S2/c31-25-15-5-6-16-22-14(24-28-18-10-12(40(36,37)38)2-8-20(18)30(24)26(16)32)4-3-13(21(15)22)23-27-17-9-11(39(33,34)35)1-7-19(17)29(23)25/h1-10,23,27H,(H,33,34,35)(H,36,37,38)
InChIKeyFKGMMCPSJAQFAO-UHFFFAOYSA-N
MW574.55 g/mol
LogP3.17
Rot. Bonds2

About 11,16-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,26(30),27-dodecaene-6,21-disulfonic acid

11,16-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,26(30),27-dodecaene-6,21-disulfonic acid (PubChem CID 89297431) has the molecular formula C26H14N4O8S2 and a molecular weight of 574.55 g/mol. Its IUPAC name is 11,16-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,26(30),27-dodecaene-6,21-disulfonic acid.

Molecular Properties

Compound Name11,16-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,26(30),27-dodecaene-6,21-disulfonic acid
PubChem CID89297431
Molecular FormulaC26H14N4O8S2
Molecular Weight574.55 g/mol
Exact Mass574.03
IUPAC Name11,16-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,26(30),27-dodecaene-6,21-disulfonic acid
SMILESO=C1c2ccc3c(=O)n4c5ccc(S(=O)(=O)O)cc5nc4c4ccc(c2c34)C2Nc3cc(S(=O)(=O)O)ccc3N12
InChIInChI=1S/C26H14N4O8S2/c31-25-15-5-6-16-22-14(24-28-18-10-12(40(36,37)38)2-8-20(18)30(24)26(16)32)4-3-13(21(15)22)23-27-17-9-11(39(33,34)35)1-7-19(17)29(23)25/h1-10,23,27H,(H,33,34,35)(H,36,37,38)
InChIKeyFKGMMCPSJAQFAO-UHFFFAOYSA-N
XLogP3.17
TPSA175.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.55
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 11,16-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,26(30),27-dodecaene-6,21-disulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,16-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,26(30),27-dodecaene-6,21-disulfonic acid?
The IUPAC name of 11,16-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,26(30),27-dodecaene-6,21-disulfonic acid (CID 89297431) is 11,16-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,26(30),27-dodecaene-6,21-disulfonic acid.
What is the SMILES notation for 11,16-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,26(30),27-dodecaene-6,21-disulfonic acid?
The canonical SMILES for 11,16-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,26(30),27-dodecaene-6,21-disulfonic acid is O=C1c2ccc3c(=O)n4c5ccc(S(=O)(=O)O)cc5nc4c4ccc(c2c34)C2Nc3cc(S(=O)(=O)O)ccc3N12.
What is the InChIKey of 11,16-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,26(30),27-dodecaene-6,21-disulfonic acid?
The InChIKey is FKGMMCPSJAQFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14N4O8S2/c31-25-15-5-6-16-22-14(24-28-18-10-12(40(36,37)38)2-8-20(18)30(24)26(16)32)4-3-13(21(15)22)23-27-17-9-11(39(33,34)35)1-7-19(17)29(23)25/h1-10,23,27H,(H,33,34,35)(H,36,37,38).
What are the key properties of 11,16-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,26(30),27-dodecaene-6,21-disulfonic acid?
11,16-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,26(30),27-dodecaene-6,21-disulfonic acid has a molecular weight of 574.55 g/mol, XLogP of 3.17, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11,16-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,26(30),27-dodecaene-6,21-disulfonic acid is sourced from PubChem (CID 89297431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).