2,14-dimethyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaene

C22H14S4 — CID 126491861

IUPAC2,14-dimethyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaene
SMILESCc1c2c(c(C)c3c1-c1sc4ccsc4c1C3)-c1sc3ccsc3c1C2
InChIInChI=1S/C22H14S4/c1-9-11-7-13-19-16(4-6-23-19)26-22(13)18(11)10(2)12-8-14-20-15(3-5-24-20)25-21(14)17(9)12/h3-6H,7-8H2,1-2H3
InChIKeyILHJDFJVAYHMPK-UHFFFAOYSA-N
MW406.62 g/mol
LogP8.00
Rot. Bonds

About 2,14-dimethyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaene

2,14-dimethyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaene (PubChem CID 126491861) has the molecular formula C22H14S4 and a molecular weight of 406.62 g/mol. Its IUPAC name is 2,14-dimethyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaene.

Molecular Properties

Compound Name2,14-dimethyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaene
PubChem CID126491861
Molecular FormulaC22H14S4
Molecular Weight406.62 g/mol
Exact Mass406.00
IUPAC Name2,14-dimethyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaene
SMILESCc1c2c(c(C)c3c1-c1sc4ccsc4c1C3)-c1sc3ccsc3c1C2
InChIInChI=1S/C22H14S4/c1-9-11-7-13-19-16(4-6-23-19)26-22(13)18(11)10(2)12-8-14-20-15(3-5-24-20)25-21(14)17(9)12/h3-6H,7-8H2,1-2H3
InChIKeyILHJDFJVAYHMPK-UHFFFAOYSA-N
XLogP8.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.62
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,14-dimethyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

11,15-dithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene
CID 137421775
10,11-dimethyl-4,8,13,17-tetrathiapentacyclo[10.6.0.02,9.03,7.014,18]octadeca-1(12),2(9),3(7),5,10,14(18),15-heptaene
CID 58463273
5,8,12,20,23,27-hexathianonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1,3(16),4(14),6(13),7(11),9,17,19(29),21(28),22(26),24-undecaene
CID 137421927
dibenzothiophene;9,10-dimethylphenanthrene;3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 145347991
3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;hydrobromide
CID 67340695
6,7-difluoro-2,11,15,16-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene
CID 163932382
4-tritio-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 131860132
3,16-dimethyl-5,9,14,19,23-pentathiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),7,11,15,17(24),18(22),20-decaene
CID 58463259
5,6-dibromothieno[3,2-b]thiophene
CID 66882666
5,6-difluorothieno[3,2-b]thiophene
CID 118537059
7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene
CID 101273245
[5-[3-(6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-3-yl)thieno[3,2-b]thiophen-5-yl]-6-(hydroxymethyl)-2-thieno[3,2-b]thiophen-5-ylthieno[3,2-b]thiophen-3-yl]methanol
CID 146631180

Frequently Asked Questions

What is the IUPAC name of 2,14-dimethyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaene?
The IUPAC name of 2,14-dimethyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaene (CID 126491861) is 2,14-dimethyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaene.
What is the SMILES notation for 2,14-dimethyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaene?
The canonical SMILES for 2,14-dimethyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaene is Cc1c2c(c(C)c3c1-c1sc4ccsc4c1C3)-c1sc3ccsc3c1C2.
What is the InChIKey of 2,14-dimethyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaene?
The InChIKey is ILHJDFJVAYHMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14S4/c1-9-11-7-13-19-16(4-6-23-19)26-22(13)18(11)10(2)12-8-14-20-15(3-5-24-20)25-21(14)17(9)12/h3-6H,7-8H2,1-2H3.
What are the key properties of 2,14-dimethyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaene?
2,14-dimethyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaene has a molecular weight of 406.62 g/mol, XLogP of 8.00, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,14-dimethyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaene is sourced from PubChem (CID 126491861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).