7,10,20,23-tetrathia-2,15-diazaheptacyclo[14.10.0.03,14.04,8.09,13.017,21.022,26]hexacosa-1,3,5,8,11,13,15,17(21),18,22(26),24-undecaene

C20H8N2S4 — CID 102314304

IUPAC7,10,20,23-tetrathia-2,15-diazaheptacyclo[14.10.0.03,14.04,8.09,13.017,21.022,26]hexacosa-1,3,5,8,11,13,15,17(21),18,22(26),24-undecaene
SMILESc1cc2c3nc4c5ccsc5c5sccc5c4nc3c3ccsc3c2s1
InChIInChI=1S/C20H8N2S4/c1-5-23-17-9(1)13-14(10-2-6-24-18(10)17)22-16-12-4-8-26-20(12)19-11(3-7-25-19)15(16)21-13/h1-8H
InChIKeyUHEDUFLYBONSBQ-UHFFFAOYSA-N
MW404.57 g/mol
LogP7.64
Rot. Bonds

About 7,10,20,23-tetrathia-2,15-diazaheptacyclo[14.10.0.03,14.04,8.09,13.017,21.022,26]hexacosa-1,3,5,8,11,13,15,17(21),18,22(26),24-undecaene

7,10,20,23-tetrathia-2,15-diazaheptacyclo[14.10.0.03,14.04,8.09,13.017,21.022,26]hexacosa-1,3,5,8,11,13,15,17(21),18,22(26),24-undecaene (PubChem CID 102314304) has the molecular formula C20H8N2S4 and a molecular weight of 404.57 g/mol. Its IUPAC name is 7,10,20,23-tetrathia-2,15-diazaheptacyclo[14.10.0.03,14.04,8.09,13.017,21.022,26]hexacosa-1,3,5,8,11,13,15,17(21),18,22(26),24-undecaene.

Molecular Properties

Compound Name7,10,20,23-tetrathia-2,15-diazaheptacyclo[14.10.0.03,14.04,8.09,13.017,21.022,26]hexacosa-1,3,5,8,11,13,15,17(21),18,22(26),24-undecaene
PubChem CID102314304
Molecular FormulaC20H8N2S4
Molecular Weight404.57 g/mol
Exact Mass403.96
IUPAC Name7,10,20,23-tetrathia-2,15-diazaheptacyclo[14.10.0.03,14.04,8.09,13.017,21.022,26]hexacosa-1,3,5,8,11,13,15,17(21),18,22(26),24-undecaene
SMILESc1cc2c3nc4c5ccsc5c5sccc5c4nc3c3ccsc3c2s1
InChIInChI=1S/C20H8N2S4/c1-5-23-17-9(1)13-14(10-2-6-24-18(10)17)22-16-12-4-8-26-20(12)19-11(3-7-25-19)15(16)21-13/h1-8H
InChIKeyUHEDUFLYBONSBQ-UHFFFAOYSA-N
XLogP7.64
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.57
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 7,10,20,23-tetrathia-2,15-diazaheptacyclo[14.10.0.03,14.04,8.09,13.017,21.022,26]hexacosa-1,3,5,8,11,13,15,17(21),18,22(26),24-undecaene with MolForge

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Related Compounds

3,8-dithia-13-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene
CID 174903918
9,15-bis(2-fluorophenyl)-7,17-dithia-2-azapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1,3,5,8,10,12,14,16(20),18-nonaene
CID 138964147
4-methyl-N-[17-[(4-methylphenyl)sulfonylamino]-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaen-16-yl]benzenesulfonamide
CID 102113372
4,5-diphenylthieno[3,2-g][1]benzothiole
CID 68617982
4,5-di(thiophen-3-yl)thieno[3,2-g][1]benzothiole
CID 102164796
4,7-dimethoxy-1-benzothiophene
CID 11095506
8,8,9,9,10,10-hexafluoro-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,11,13-pentaene
CID 101086498
3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,14-dione
CID 126765633
trimethyl-(4-trimethylstannylthieno[2,3-c]thiophen-6-yl)stannane
CID 140651484
4-chlorothieno[3,2-c]quinoline
CID 11701333
3,18,22,41-tetrathiatridecacyclo[31.6.5.02,6.07,38.08,13.014,37.015,19.020,36.021,25.026,35.027,32.034,39.040,44]tetratetraconta-1,4,6,8,10,12,14,16,19,21(25),23,26(35),27,29,31,33,36,38,40(44),42-icosaene
CID 132572487
4-(4-octoxyphenyl)-5-pentyl-10,13-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,8,11,14-hexaene
CID 102493782

Frequently Asked Questions

What is the IUPAC name of 7,10,20,23-tetrathia-2,15-diazaheptacyclo[14.10.0.03,14.04,8.09,13.017,21.022,26]hexacosa-1,3,5,8,11,13,15,17(21),18,22(26),24-undecaene?
The IUPAC name of 7,10,20,23-tetrathia-2,15-diazaheptacyclo[14.10.0.03,14.04,8.09,13.017,21.022,26]hexacosa-1,3,5,8,11,13,15,17(21),18,22(26),24-undecaene (CID 102314304) is 7,10,20,23-tetrathia-2,15-diazaheptacyclo[14.10.0.03,14.04,8.09,13.017,21.022,26]hexacosa-1,3,5,8,11,13,15,17(21),18,22(26),24-undecaene.
What is the SMILES notation for 7,10,20,23-tetrathia-2,15-diazaheptacyclo[14.10.0.03,14.04,8.09,13.017,21.022,26]hexacosa-1,3,5,8,11,13,15,17(21),18,22(26),24-undecaene?
The canonical SMILES for 7,10,20,23-tetrathia-2,15-diazaheptacyclo[14.10.0.03,14.04,8.09,13.017,21.022,26]hexacosa-1,3,5,8,11,13,15,17(21),18,22(26),24-undecaene is c1cc2c3nc4c5ccsc5c5sccc5c4nc3c3ccsc3c2s1.
What is the InChIKey of 7,10,20,23-tetrathia-2,15-diazaheptacyclo[14.10.0.03,14.04,8.09,13.017,21.022,26]hexacosa-1,3,5,8,11,13,15,17(21),18,22(26),24-undecaene?
The InChIKey is UHEDUFLYBONSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8N2S4/c1-5-23-17-9(1)13-14(10-2-6-24-18(10)17)22-16-12-4-8-26-20(12)19-11(3-7-25-19)15(16)21-13/h1-8H.
What are the key properties of 7,10,20,23-tetrathia-2,15-diazaheptacyclo[14.10.0.03,14.04,8.09,13.017,21.022,26]hexacosa-1,3,5,8,11,13,15,17(21),18,22(26),24-undecaene?
7,10,20,23-tetrathia-2,15-diazaheptacyclo[14.10.0.03,14.04,8.09,13.017,21.022,26]hexacosa-1,3,5,8,11,13,15,17(21),18,22(26),24-undecaene has a molecular weight of 404.57 g/mol, XLogP of 7.64, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,10,20,23-tetrathia-2,15-diazaheptacyclo[14.10.0.03,14.04,8.09,13.017,21.022,26]hexacosa-1,3,5,8,11,13,15,17(21),18,22(26),24-undecaene is sourced from PubChem (CID 102314304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).