(15Z)-13,18-bis(methylsulfanyl)-8,23-dioxa-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

C26H30I2N2O2S8 — CID 45115289

IUPAC(15Z)-13,18-bis(methylsulfanyl)-8,23-dioxa-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=C2SCCOCC[n+]3ccc(cc3)-c3cc[n+](cc3)CCOCCSC3=C(SC)S/C(=C(\S1)S2)S3.[I-].[I-]
InChIInChI=1S/C26H30N2O2S8.2HI/c1-31-21-23-33-17-15-29-13-11-27-7-3-19(4-8-27)20-5-9-28(10-6-20)12-14-30-16-18-34-24-22(32-2)36-26(38-24)25(35-21)37-23;;/h3-10H,11-18H2,1-2H3;2*1H/q+2;;/p-2/b26-25-;;
InChIKeyJHYDEYNAMNPFLP-IEZULETDSA-L
MW912.88 g/mol
LogP1.52
Rot. Bonds2

About (15Z)-13,18-bis(methylsulfanyl)-8,23-dioxa-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)-8,23-dioxa-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 45115289) has the molecular formula C26H30I2N2O2S8 and a molecular weight of 912.88 g/mol. Its IUPAC name is (15Z)-13,18-bis(methylsulfanyl)-8,23-dioxa-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)-8,23-dioxa-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 CID45115289
Molecular FormulaC26H30I2N2O2S8
Molecular Weight912.88 g/mol
Exact Mass911.82
IUPAC Name(15Z)-13,18-bis(methylsulfanyl)-8,23-dioxa-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=C2SCCOCC[n+]3ccc(cc3)-c3cc[n+](cc3)CCOCCSC3=C(SC)S/C(=C(\S1)S2)S3.[I-].[I-]
InChIInChI=1S/C26H30N2O2S8.2HI/c1-31-21-23-33-17-15-29-13-11-27-7-3-19(4-8-27)20-5-9-28(10-6-20)12-14-30-16-18-34-24-22(32-2)36-26(38-24)25(35-21)37-23;;/h3-10H,11-18H2,1-2H3;2*1H/q+2;;/p-2/b26-25-;;
InChIKeyJHYDEYNAMNPFLP-IEZULETDSA-L
XLogP1.52
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500912.88
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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)-8,23-dioxa-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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Related Compounds

(15Z)-13,18-bis(methylsulfanyl)-8,23-dioxa-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
CID 42615215
(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
10,15-bis(methylsulfanyl)-8,11,14,17,24,25-hexathiapentacyclo[17.2.2.23,6.19,12.113,16]heptacosa-1(21),3(27),4,6(26),9,12,15,19,22-nonaene
CID 85210694
5,8-diazoniatricyclo[6.2.2.22,5]tetradeca-1(11),2(14),3,5(13),8(12),9-hexaene
CID 102152277
7,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene
CID 129136474
5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiole
CID 14948443
1-[4-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]butyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium
CID 10582282
5,10-diazoniatricyclo[8.2.2.22,5]hexadeca-1(13),2(16),3,5(15),10(14),11-hexaene
CID 101215330
15,24,43,46-tetramethyl-2,5,8,11,28,31,34,37-octaoxa-18,21,44,45-tetrathia-14,25-diazahexacyclo[36.2.2.114,17.116,19.120,23.122,25]hexatetraconta-1(41),15,17(46),19,22(43),23,38(42),39-octaene;5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene;tetrahexafluorophosphate
CID 10510770
6,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-3,5,7,9,12,14,16,18-octathia-24-azatetracyclo[18.3.1.04,8.013,17]tetracosa-1(24),4(8),13(17),20,22-pentaene
CID 101239465
20-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-ene
CID 15528383
5,18-diazoniatricyclo[16.2.2.22,5]tetracosa-1(21),2(24),3,5(23),18(22),19-hexaene
CID 66799483

Frequently Asked Questions

What is the IUPAC name of (15Z)-13,18-bis(methylsulfanyl)-8,23-dioxa-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)-8,23-dioxa-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 45115289) is (15Z)-13,18-bis(methylsulfanyl)-8,23-dioxa-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)-8,23-dioxa-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)-8,23-dioxa-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=C2SCCOCC[n+]3ccc(cc3)-c3cc[n+](cc3)CCOCCSC3=C(SC)S/C(=C(\S1)S2)S3.[I-].[I-].
What is the InChIKey of (15Z)-13,18-bis(methylsulfanyl)-8,23-dioxa-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 JHYDEYNAMNPFLP-IEZULETDSA-L. The full InChI is InChI=1S/C26H30N2O2S8.2HI/c1-31-21-23-33-17-15-29-13-11-27-7-3-19(4-8-27)20-5-9-28(10-6-20)12-14-30-16-18-34-24-22(32-2)36-26(38-24)25(35-21)37-23;;/h3-10H,11-18H2,1-2H3;2*1H/q+2;;/p-2/b26-25-;;.
What are the key properties of (15Z)-13,18-bis(methylsulfanyl)-8,23-dioxa-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)-8,23-dioxa-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 912.88 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (15Z)-13,18-bis(methylsulfanyl)-8,23-dioxa-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 45115289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).