(15Z)-13,18-bis(methylsulfanyl)-11,14,17,20,31,32-hexathia-5,26-diazoniapentacyclo[24.2.2.22,5.112,15.116,19]tetratriaconta-1(29),2(34),3,5(33),12,15,18,26(30),27-nonaene diiodide

C28H34I2N2S8 — CID 24939372

IUPAC(15Z)-13,18-bis(methylsulfanyl)-11,14,17,20,31,32-hexathia-5,26-diazoniapentacyclo[24.2.2.22,5.112,15.116,19]tetratriaconta-1(29),2(34),3,5(33),12,15,18,26(30),27-nonaene diiodide
SMILESCSC1=C2SCCCCC[n+]3ccc(cc3)-c3cc[n+](cc3)CCCCCSC3=C(SC)S/C(=C(\S1)S2)S3.[I-].[I-]
InChIInChI=1S/C28H34N2S8.2HI/c1-31-23-25-33-19-7-3-5-13-29-15-9-21(10-16-29)22-11-17-30(18-12-22)14-6-4-8-20-34-26-24(32-2)36-28(38-26)27(35-23)37-25;;/h9-12,15-18H,3-8,13-14,19-20H2,1-2H3;2*1H/q+2;;/p-2/b28-27-;;
InChIKeyACITZAOCPOJXHA-XRKMDJMPSA-L
MW908.94 g/mol
LogP3.82
Rot. Bonds2

About (15Z)-13,18-bis(methylsulfanyl)-11,14,17,20,31,32-hexathia-5,26-diazoniapentacyclo[24.2.2.22,5.112,15.116,19]tetratriaconta-1(29),2(34),3,5(33),12,15,18,26(30),27-nonaene diiodide

(15Z)-13,18-bis(methylsulfanyl)-11,14,17,20,31,32-hexathia-5,26-diazoniapentacyclo[24.2.2.22,5.112,15.116,19]tetratriaconta-1(29),2(34),3,5(33),12,15,18,26(30),27-nonaene diiodide (PubChem CID 24939372) has the molecular formula C28H34I2N2S8 and a molecular weight of 908.94 g/mol. Its IUPAC name is (15Z)-13,18-bis(methylsulfanyl)-11,14,17,20,31,32-hexathia-5,26-diazoniapentacyclo[24.2.2.22,5.112,15.116,19]tetratriaconta-1(29),2(34),3,5(33),12,15,18,26(30),27-nonaene diiodide.

Molecular Properties

Compound Name(15Z)-13,18-bis(methylsulfanyl)-11,14,17,20,31,32-hexathia-5,26-diazoniapentacyclo[24.2.2.22,5.112,15.116,19]tetratriaconta-1(29),2(34),3,5(33),12,15,18,26(30),27-nonaene diiodide
PubChem CID24939372
Molecular FormulaC28H34I2N2S8
Molecular Weight908.94 g/mol
Exact Mass907.86
IUPAC Name(15Z)-13,18-bis(methylsulfanyl)-11,14,17,20,31,32-hexathia-5,26-diazoniapentacyclo[24.2.2.22,5.112,15.116,19]tetratriaconta-1(29),2(34),3,5(33),12,15,18,26(30),27-nonaene diiodide
SMILESCSC1=C2SCCCCC[n+]3ccc(cc3)-c3cc[n+](cc3)CCCCCSC3=C(SC)S/C(=C(\S1)S2)S3.[I-].[I-]
InChIInChI=1S/C28H34N2S8.2HI/c1-31-23-25-33-19-7-3-5-13-29-15-9-21(10-16-29)22-11-17-30(18-12-22)14-6-4-8-20-34-26-24(32-2)36-28(38-26)27(35-23)37-25;;/h9-12,15-18H,3-8,13-14,19-20H2,1-2H3;2*1H/q+2;;/p-2/b28-27-;;
InChIKeyACITZAOCPOJXHA-XRKMDJMPSA-L
XLogP3.82
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500908.94
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (15Z)-13,18-bis(methylsulfanyl)-11,14,17,20,31,32-hexathia-5,26-diazoniapentacyclo[24.2.2.22,5.112,15.116,19]tetratriaconta-1(29),2(34),3,5(33),12,15,18,26(30),27-nonaene diiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15Z)-13,18-bis(methylsulfanyl)-11,14,17,20,31,32-hexathia-5,26-diazoniapentacyclo[24.2.2.22,5.112,15.116,19]tetratriaconta-1(29),2(34),3,5(33),12,15,18,26(30),27-nonaene diiodide?
The IUPAC name of (15Z)-13,18-bis(methylsulfanyl)-11,14,17,20,31,32-hexathia-5,26-diazoniapentacyclo[24.2.2.22,5.112,15.116,19]tetratriaconta-1(29),2(34),3,5(33),12,15,18,26(30),27-nonaene diiodide (CID 24939372) is (15Z)-13,18-bis(methylsulfanyl)-11,14,17,20,31,32-hexathia-5,26-diazoniapentacyclo[24.2.2.22,5.112,15.116,19]tetratriaconta-1(29),2(34),3,5(33),12,15,18,26(30),27-nonaene diiodide.
What is the SMILES notation for (15Z)-13,18-bis(methylsulfanyl)-11,14,17,20,31,32-hexathia-5,26-diazoniapentacyclo[24.2.2.22,5.112,15.116,19]tetratriaconta-1(29),2(34),3,5(33),12,15,18,26(30),27-nonaene diiodide?
The canonical SMILES for (15Z)-13,18-bis(methylsulfanyl)-11,14,17,20,31,32-hexathia-5,26-diazoniapentacyclo[24.2.2.22,5.112,15.116,19]tetratriaconta-1(29),2(34),3,5(33),12,15,18,26(30),27-nonaene diiodide is CSC1=C2SCCCCC[n+]3ccc(cc3)-c3cc[n+](cc3)CCCCCSC3=C(SC)S/C(=C(\S1)S2)S3.[I-].[I-].
What is the InChIKey of (15Z)-13,18-bis(methylsulfanyl)-11,14,17,20,31,32-hexathia-5,26-diazoniapentacyclo[24.2.2.22,5.112,15.116,19]tetratriaconta-1(29),2(34),3,5(33),12,15,18,26(30),27-nonaene diiodide?
The InChIKey is ACITZAOCPOJXHA-XRKMDJMPSA-L. The full InChI is InChI=1S/C28H34N2S8.2HI/c1-31-23-25-33-19-7-3-5-13-29-15-9-21(10-16-29)22-11-17-30(18-12-22)14-6-4-8-20-34-26-24(32-2)36-28(38-26)27(35-23)37-25;;/h9-12,15-18H,3-8,13-14,19-20H2,1-2H3;2*1H/q+2;;/p-2/b28-27-;;.
What are the key properties of (15Z)-13,18-bis(methylsulfanyl)-11,14,17,20,31,32-hexathia-5,26-diazoniapentacyclo[24.2.2.22,5.112,15.116,19]tetratriaconta-1(29),2(34),3,5(33),12,15,18,26(30),27-nonaene diiodide?
(15Z)-13,18-bis(methylsulfanyl)-11,14,17,20,31,32-hexathia-5,26-diazoniapentacyclo[24.2.2.22,5.112,15.116,19]tetratriaconta-1(29),2(34),3,5(33),12,15,18,26(30),27-nonaene diiodide has a molecular weight of 908.94 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (15Z)-13,18-bis(methylsulfanyl)-11,14,17,20,31,32-hexathia-5,26-diazoniapentacyclo[24.2.2.22,5.112,15.116,19]tetratriaconta-1(29),2(34),3,5(33),12,15,18,26(30),27-nonaene diiodide is sourced from PubChem (CID 24939372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).