9,11,20,22-tetrathiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3,5,7,13(21),14,16,18-nonaene

C18H8S4 — CID 102289463

IUPAC9,11,20,22-tetrathiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3,5,7,13(21),14,16,18-nonaene
SMILESc1ccc2c(c1)sc1sc3c(sc4sc5ccccc5c43)c12
InChIInChI=1S/C18H8S4/c1-3-7-11-9(5-1)13-15-16(22-17(13)19-11)14-10-6-2-4-8-12(10)20-18(14)21-15/h1-8H
InChIKeyHOOGQXXXUNWSBF-UHFFFAOYSA-N
MW352.53 g/mol
LogP7.70
Rot. Bonds

About 9,11,20,22-tetrathiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3,5,7,13(21),14,16,18-nonaene

9,11,20,22-tetrathiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3,5,7,13(21),14,16,18-nonaene (PubChem CID 102289463) has the molecular formula C18H8S4 and a molecular weight of 352.53 g/mol. Its IUPAC name is 9,11,20,22-tetrathiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3,5,7,13(21),14,16,18-nonaene.

Molecular Properties

Compound Name9,11,20,22-tetrathiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3,5,7,13(21),14,16,18-nonaene
PubChem CID102289463
Molecular FormulaC18H8S4
Molecular Weight352.53 g/mol
Exact Mass351.95
IUPAC Name9,11,20,22-tetrathiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3,5,7,13(21),14,16,18-nonaene
SMILESc1ccc2c(c1)sc1sc3c(sc4sc5ccccc5c43)c12
InChIInChI=1S/C18H8S4/c1-3-7-11-9(5-1)13-15-16(22-17(13)19-11)14-10-6-2-4-8-12(10)20-18(14)21-15/h1-8H
InChIKeyHOOGQXXXUNWSBF-UHFFFAOYSA-N
XLogP7.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.53
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9,11,20,22-tetrathiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3,5,7,13(21),14,16,18-nonaene with MolForge

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Related Compounds

[1]benzothiolo[2,3-b][1]benzothiole
CID 683562
10,12,14,16,18-pentathiaheptacyclo[13.10.0.02,13.03,11.04,9.017,25.019,24]pentacosa-1(15),2(13),3(11),4,6,8,17(25),19,21,23-decaene
CID 132936745
3,26-dithiaheptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tridecaene
CID 149009096
13,15,27-trithiaheptacyclo[14.11.0.02,14.03,12.05,10.017,26.019,24]heptacosa-1(16),2(14),3,5,7,9,11,17,19,21,23,25-dodecaene
CID 71255913
4,12,19,27-tetrathiaoctacyclo[14.14.0.02,13.03,11.05,10.017,28.018,26.020,25]triaconta-1(16),2(13),3(11),5,7,9,14,17(28),18(26),20,22,24,29-tridecaene
CID 135033615
16-phenyl-19,21-dithia-16-azaoctacyclo[15.14.0.02,15.03,8.09,14.018,29.020,28.022,27]hentriaconta-1(17),2(15),3,5,7,9,11,13,18(29),20(28),22,24,26,30-tetradecaene
CID 118602581
dibenzothiophene;methane
CID 162233710
6,16-dibromo-9,11,19-trithiapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene
CID 71255916
4-bromo-1-methyldibenzothiophene
CID 123624432
1-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-b][1]benzothiole
CID 166872383
molecular bromine;5,14,23-tribromo-9,18,27-trithiaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene;9,18,27-trithiaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene
CID 159179168
bis(dibenzothiophene);ethane
CID 143921746

Frequently Asked Questions

What is the IUPAC name of 9,11,20,22-tetrathiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3,5,7,13(21),14,16,18-nonaene?
The IUPAC name of 9,11,20,22-tetrathiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3,5,7,13(21),14,16,18-nonaene (CID 102289463) is 9,11,20,22-tetrathiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3,5,7,13(21),14,16,18-nonaene.
What is the SMILES notation for 9,11,20,22-tetrathiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3,5,7,13(21),14,16,18-nonaene?
The canonical SMILES for 9,11,20,22-tetrathiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3,5,7,13(21),14,16,18-nonaene is c1ccc2c(c1)sc1sc3c(sc4sc5ccccc5c43)c12.
What is the InChIKey of 9,11,20,22-tetrathiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3,5,7,13(21),14,16,18-nonaene?
The InChIKey is HOOGQXXXUNWSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8S4/c1-3-7-11-9(5-1)13-15-16(22-17(13)19-11)14-10-6-2-4-8-12(10)20-18(14)21-15/h1-8H.
What are the key properties of 9,11,20,22-tetrathiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3,5,7,13(21),14,16,18-nonaene?
9,11,20,22-tetrathiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3,5,7,13(21),14,16,18-nonaene has a molecular weight of 352.53 g/mol, XLogP of 7.70, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,11,20,22-tetrathiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3,5,7,13(21),14,16,18-nonaene is sourced from PubChem (CID 102289463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).