3,9,17,23-tetrathiapentacyclo[23.3.1.111,15.05,21.07,19]triaconta-1(29),5,7(19),11(30),12,14,20,25,27-nonaene

C26H26S4 — CID 101407667

IUPAC3,9,17,23-tetrathiapentacyclo[23.3.1.111,15.05,21.07,19]triaconta-1(29),5,7(19),11(30),12,14,20,25,27-nonaene
SMILESc1cc2cc(c1)CSCc1cc3c(cc1CSC2)CSCc1cccc(c1)CSC3
InChIInChI=1S/C26H26S4/c1-3-19-7-20(4-1)12-28-16-24-10-26-18-30-14-22-6-2-5-21(8-22)13-29-17-25(26)9-23(24)15-27-11-19/h1-10H,11-18H2
InChIKeyAJOLCSZZXSJDFX-UHFFFAOYSA-N
MW466.76 g/mol
LogP8.05
Rot. Bonds

About 3,9,17,23-tetrathiapentacyclo[23.3.1.111,15.05,21.07,19]triaconta-1(29),5,7(19),11(30),12,14,20,25,27-nonaene

3,9,17,23-tetrathiapentacyclo[23.3.1.111,15.05,21.07,19]triaconta-1(29),5,7(19),11(30),12,14,20,25,27-nonaene (PubChem CID 101407667) has the molecular formula C26H26S4 and a molecular weight of 466.76 g/mol. Its IUPAC name is 3,9,17,23-tetrathiapentacyclo[23.3.1.111,15.05,21.07,19]triaconta-1(29),5,7(19),11(30),12,14,20,25,27-nonaene.

Molecular Properties

Compound Name3,9,17,23-tetrathiapentacyclo[23.3.1.111,15.05,21.07,19]triaconta-1(29),5,7(19),11(30),12,14,20,25,27-nonaene
PubChem CID101407667
Molecular FormulaC26H26S4
Molecular Weight466.76 g/mol
Exact Mass466.09
IUPAC Name3,9,17,23-tetrathiapentacyclo[23.3.1.111,15.05,21.07,19]triaconta-1(29),5,7(19),11(30),12,14,20,25,27-nonaene
SMILESc1cc2cc(c1)CSCc1cc3c(cc1CSC2)CSCc1cccc(c1)CSC3
InChIInChI=1S/C26H26S4/c1-3-19-7-20(4-1)12-28-16-24-10-26-18-30-14-22-6-2-5-21(8-22)13-29-17-25(26)9-23(24)15-27-11-19/h1-10H,11-18H2
InChIKeyAJOLCSZZXSJDFX-UHFFFAOYSA-N
XLogP8.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.76
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,9,17,23-tetrathiapentacyclo[23.3.1.111,15.05,21.07,19]triaconta-1(29),5,7(19),11(30),12,14,20,25,27-nonaene with MolForge

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Related Compounds

3,12-dithiatricyclo[13.2.2.16,10]icosa-1(18),6(20),7,9,15(19),16-hexaene
CID 100939879
4,13-dithia-3,5-diazatetracyclo[13.3.1.17,11.02,6]icosa-1(18),2,5,7,9,11(20),15(19),16-octaene
CID 14867648
3,10,18,25-tetrathiaheptacyclo[14.14.6.25,8.220,23.232,35.012,36.027,31]dotetraconta-1(31),5,7,12(36),13,15,20,22,27,29,32(38),33,35(37),39,41-pentadecaene
CID 10461513
3,12-dithiatetracyclo[12.8.0.05,10.016,21]docosa-1(22),5,7,9,14,16,18,20-octaene
CID 139055524
18-methoxy-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(16),5(18),6,8,13(17),14-hexaene
CID 11289650
4-oxa-7,15-dithia-3-azatetracyclo[15.2.2.12,5.19,13]tricosa-1(20),2,5(23),9,11,13(22),17(21),18-octaene
CID 10640837
33,35-dimethoxy-13,20-dithiaheptacyclo[30.2.2.215,18.04,27.06,29.09,22.011,24]octatriaconta-1(34),4(27),5,9,11(24),15,17,22,28,32,35,37-dodecaene
CID 12668703
pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
CID 11740710
2,10,17,25-tetrathiapentacyclo[24.4.1.14,8.111,16.119,23]tetratriaconta-1(30),4(34),5,7,11,13,15,19,21,23(32),26,28-dodecaene-31,33-dione
CID 3461270
8-bromo-3-thiatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene
CID 69307792
6,8-dihydrothieno[3,4-g]quinoxaline
CID 22950295
5,13,17-trithiatetracyclo[7.7.2.13,15.17,11]icosa-1(16),2,7,9,11(20),15(19)-hexaene
CID 168740471

Frequently Asked Questions

What is the IUPAC name of 3,9,17,23-tetrathiapentacyclo[23.3.1.111,15.05,21.07,19]triaconta-1(29),5,7(19),11(30),12,14,20,25,27-nonaene?
The IUPAC name of 3,9,17,23-tetrathiapentacyclo[23.3.1.111,15.05,21.07,19]triaconta-1(29),5,7(19),11(30),12,14,20,25,27-nonaene (CID 101407667) is 3,9,17,23-tetrathiapentacyclo[23.3.1.111,15.05,21.07,19]triaconta-1(29),5,7(19),11(30),12,14,20,25,27-nonaene.
What is the SMILES notation for 3,9,17,23-tetrathiapentacyclo[23.3.1.111,15.05,21.07,19]triaconta-1(29),5,7(19),11(30),12,14,20,25,27-nonaene?
The canonical SMILES for 3,9,17,23-tetrathiapentacyclo[23.3.1.111,15.05,21.07,19]triaconta-1(29),5,7(19),11(30),12,14,20,25,27-nonaene is c1cc2cc(c1)CSCc1cc3c(cc1CSC2)CSCc1cccc(c1)CSC3.
What is the InChIKey of 3,9,17,23-tetrathiapentacyclo[23.3.1.111,15.05,21.07,19]triaconta-1(29),5,7(19),11(30),12,14,20,25,27-nonaene?
The InChIKey is AJOLCSZZXSJDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26S4/c1-3-19-7-20(4-1)12-28-16-24-10-26-18-30-14-22-6-2-5-21(8-22)13-29-17-25(26)9-23(24)15-27-11-19/h1-10H,11-18H2.
What are the key properties of 3,9,17,23-tetrathiapentacyclo[23.3.1.111,15.05,21.07,19]triaconta-1(29),5,7(19),11(30),12,14,20,25,27-nonaene?
3,9,17,23-tetrathiapentacyclo[23.3.1.111,15.05,21.07,19]triaconta-1(29),5,7(19),11(30),12,14,20,25,27-nonaene has a molecular weight of 466.76 g/mol, XLogP of 8.05, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9,17,23-tetrathiapentacyclo[23.3.1.111,15.05,21.07,19]triaconta-1(29),5,7(19),11(30),12,14,20,25,27-nonaene is sourced from PubChem (CID 101407667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).