(8Z,20Z)-2,3,14,15-tetrazapentacyclo[20.2.2.24,7.210,13.216,19]dotriaconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31-hexadecaene-6,11,18,23-tetrasulfonic acid

C28H20N4O12S4 — CID 6284814

IUPAC(8Z,20Z)-2,3,14,15-tetrazapentacyclo[20.2.2.24,7.210,13.216,19]dotriaconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31-hexadecaene-6,11,18,23-tetrasulfonic acid
SMILESO=S(=O)(O)c1cc2ccc1/C=C\c1ccc(cc1S(=O)(=O)O)/N=N\c1ccc(c(S(=O)(=O)O)c1)/C=C/c1ccc(cc1S(=O)(=O)O)/N=N\2
InChIInChI=1S/C28H20N4O12S4/c33-45(34,35)25-13-21-9-5-17(25)1-2-18-6-10-22(14-26(18)46(36,37)38)30-32-24-12-8-20(28(16-24)48(42,43)44)4-3-19-7-11-23(31-29-21)15-27(19)47(39,40)41/h1-16H,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)/b2-1-,4-3+,17-1-,18-2-,19-3-,20-4+,29-21-,30-22-,31-23-,31-29-,32-24-,32-30-
InChIKeyBYOUJXRKQZXPRC-HLMPTDDESA-N
MW732.75 g/mol
LogP6.16
Rot. Bonds4

About (8Z,20Z)-2,3,14,15-tetrazapentacyclo[20.2.2.24,7.210,13.216,19]dotriaconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31-hexadecaene-6,11,18,23-tetrasulfonic acid

(8Z,20Z)-2,3,14,15-tetrazapentacyclo[20.2.2.24,7.210,13.216,19]dotriaconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31-hexadecaene-6,11,18,23-tetrasulfonic acid (PubChem CID 6284814) has the molecular formula C28H20N4O12S4 and a molecular weight of 732.75 g/mol. Its IUPAC name is (8Z,20Z)-2,3,14,15-tetrazapentacyclo[20.2.2.24,7.210,13.216,19]dotriaconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31-hexadecaene-6,11,18,23-tetrasulfonic acid.

Molecular Properties

Compound Name(8Z,20Z)-2,3,14,15-tetrazapentacyclo[20.2.2.24,7.210,13.216,19]dotriaconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31-hexadecaene-6,11,18,23-tetrasulfonic acid
PubChem CID6284814
Molecular FormulaC28H20N4O12S4
Molecular Weight732.75 g/mol
Exact Mass732.00
IUPAC Name(8Z,20Z)-2,3,14,15-tetrazapentacyclo[20.2.2.24,7.210,13.216,19]dotriaconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31-hexadecaene-6,11,18,23-tetrasulfonic acid
SMILESO=S(=O)(O)c1cc2ccc1/C=C\c1ccc(cc1S(=O)(=O)O)/N=N\c1ccc(c(S(=O)(=O)O)c1)/C=C/c1ccc(cc1S(=O)(=O)O)/N=N\2
InChIInChI=1S/C28H20N4O12S4/c33-45(34,35)25-13-21-9-5-17(25)1-2-18-6-10-22(14-26(18)46(36,37)38)30-32-24-12-8-20(28(16-24)48(42,43)44)4-3-19-7-11-23(31-29-21)15-27(19)47(39,40)41/h1-16H,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)/b2-1-,4-3+,17-1-,18-2-,19-3-,20-4+,29-21-,30-22-,31-23-,31-29-,32-24-,32-30-
InChIKeyBYOUJXRKQZXPRC-HLMPTDDESA-N
XLogP6.16
TPSA266.92 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.75
LogP ≤ 56.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (8Z,20Z)-2,3,14,15-tetrazapentacyclo[20.2.2.24,7.210,13.216,19]dotriaconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31-hexadecaene-6,11,18,23-tetrasulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8Z,20Z)-2,3,14,15-tetrazapentacyclo[20.2.2.24,7.210,13.216,19]dotriaconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31-hexadecaene-6,11,18,23-tetrasulfonic acid?
The IUPAC name of (8Z,20Z)-2,3,14,15-tetrazapentacyclo[20.2.2.24,7.210,13.216,19]dotriaconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31-hexadecaene-6,11,18,23-tetrasulfonic acid (CID 6284814) is (8Z,20Z)-2,3,14,15-tetrazapentacyclo[20.2.2.24,7.210,13.216,19]dotriaconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31-hexadecaene-6,11,18,23-tetrasulfonic acid.
What is the SMILES notation for (8Z,20Z)-2,3,14,15-tetrazapentacyclo[20.2.2.24,7.210,13.216,19]dotriaconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31-hexadecaene-6,11,18,23-tetrasulfonic acid?
The canonical SMILES for (8Z,20Z)-2,3,14,15-tetrazapentacyclo[20.2.2.24,7.210,13.216,19]dotriaconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31-hexadecaene-6,11,18,23-tetrasulfonic acid is O=S(=O)(O)c1cc2ccc1/C=C\c1ccc(cc1S(=O)(=O)O)/N=N\c1ccc(c(S(=O)(=O)O)c1)/C=C/c1ccc(cc1S(=O)(=O)O)/N=N\2.
What is the InChIKey of (8Z,20Z)-2,3,14,15-tetrazapentacyclo[20.2.2.24,7.210,13.216,19]dotriaconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31-hexadecaene-6,11,18,23-tetrasulfonic acid?
The InChIKey is BYOUJXRKQZXPRC-HLMPTDDESA-N. The full InChI is InChI=1S/C28H20N4O12S4/c33-45(34,35)25-13-21-9-5-17(25)1-2-18-6-10-22(14-26(18)46(36,37)38)30-32-24-12-8-20(28(16-24)48(42,43)44)4-3-19-7-11-23(31-29-21)15-27(19)47(39,40)41/h1-16H,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)/b2-1-,4-3+,17-1-,18-2-,19-3-,20-4+,29-21-,30-22-,31-23-,31-29-,32-24-,32-30-.
What are the key properties of (8Z,20Z)-2,3,14,15-tetrazapentacyclo[20.2.2.24,7.210,13.216,19]dotriaconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31-hexadecaene-6,11,18,23-tetrasulfonic acid?
(8Z,20Z)-2,3,14,15-tetrazapentacyclo[20.2.2.24,7.210,13.216,19]dotriaconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31-hexadecaene-6,11,18,23-tetrasulfonic acid has a molecular weight of 732.75 g/mol, XLogP of 6.16, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z,20Z)-2,3,14,15-tetrazapentacyclo[20.2.2.24,7.210,13.216,19]dotriaconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31-hexadecaene-6,11,18,23-tetrasulfonic acid is sourced from PubChem (CID 6284814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).