9,20-dithiophen-2-yl-4,10,15,21-tetrathia-3,5,14,16-tetrazahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(12),2,5,7(11),8,13,16,18(22),19-nonaene

C22H8N4S6 — CID 177422656

IUPAC9,20-dithiophen-2-yl-4,10,15,21-tetrathia-3,5,14,16-tetrazahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(12),2,5,7(11),8,13,16,18(22),19-nonaene
SMILESc1csc(-c2cc3c4nsnc4c4c5sc(-c6cccs6)cc5c5nsnc5c4c3s2)c1
InChIInChI=1S/C22H8N4S6/c1-3-11(27-5-1)13-7-9-17-20(26-31-23-17)16-15(21(9)29-13)19-18(24-32-25-19)10-8-14(30-22(10)16)12-4-2-6-28-12/h1-8H
InChIKeyISLSHKZQKFONQC-UHFFFAOYSA-N
MW520.74 g/mol
LogP8.74
Rot. Bonds2

About 9,20-dithiophen-2-yl-4,10,15,21-tetrathia-3,5,14,16-tetrazahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(12),2,5,7(11),8,13,16,18(22),19-nonaene

9,20-dithiophen-2-yl-4,10,15,21-tetrathia-3,5,14,16-tetrazahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(12),2,5,7(11),8,13,16,18(22),19-nonaene (PubChem CID 177422656) has the molecular formula C22H8N4S6 and a molecular weight of 520.74 g/mol. Its IUPAC name is 9,20-dithiophen-2-yl-4,10,15,21-tetrathia-3,5,14,16-tetrazahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(12),2,5,7(11),8,13,16,18(22),19-nonaene.

Molecular Properties

Compound Name9,20-dithiophen-2-yl-4,10,15,21-tetrathia-3,5,14,16-tetrazahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(12),2,5,7(11),8,13,16,18(22),19-nonaene
PubChem CID177422656
Molecular FormulaC22H8N4S6
Molecular Weight520.74 g/mol
Exact Mass519.91
IUPAC Name9,20-dithiophen-2-yl-4,10,15,21-tetrathia-3,5,14,16-tetrazahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(12),2,5,7(11),8,13,16,18(22),19-nonaene
SMILESc1csc(-c2cc3c4nsnc4c4c5sc(-c6cccs6)cc5c5nsnc5c4c3s2)c1
InChIInChI=1S/C22H8N4S6/c1-3-11(27-5-1)13-7-9-17-20(26-31-23-17)16-15(21(9)29-13)19-18(24-32-25-19)10-8-14(30-22(10)16)12-4-2-6-28-12/h1-8H
InChIKeyISLSHKZQKFONQC-UHFFFAOYSA-N
XLogP8.74
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.74
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 9,20-dithiophen-2-yl-4,10,15,21-tetrathia-3,5,14,16-tetrazahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(12),2,5,7(11),8,13,16,18(22),19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,20-dithiophen-2-yl-4,10,15,21-tetrathia-3,5,14,16-tetrazahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(12),2,5,7(11),8,13,16,18(22),19-nonaene?
The IUPAC name of 9,20-dithiophen-2-yl-4,10,15,21-tetrathia-3,5,14,16-tetrazahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(12),2,5,7(11),8,13,16,18(22),19-nonaene (CID 177422656) is 9,20-dithiophen-2-yl-4,10,15,21-tetrathia-3,5,14,16-tetrazahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(12),2,5,7(11),8,13,16,18(22),19-nonaene.
What is the SMILES notation for 9,20-dithiophen-2-yl-4,10,15,21-tetrathia-3,5,14,16-tetrazahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(12),2,5,7(11),8,13,16,18(22),19-nonaene?
The canonical SMILES for 9,20-dithiophen-2-yl-4,10,15,21-tetrathia-3,5,14,16-tetrazahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(12),2,5,7(11),8,13,16,18(22),19-nonaene is c1csc(-c2cc3c4nsnc4c4c5sc(-c6cccs6)cc5c5nsnc5c4c3s2)c1.
What is the InChIKey of 9,20-dithiophen-2-yl-4,10,15,21-tetrathia-3,5,14,16-tetrazahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(12),2,5,7(11),8,13,16,18(22),19-nonaene?
The InChIKey is ISLSHKZQKFONQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H8N4S6/c1-3-11(27-5-1)13-7-9-17-20(26-31-23-17)16-15(21(9)29-13)19-18(24-32-25-19)10-8-14(30-22(10)16)12-4-2-6-28-12/h1-8H.
What are the key properties of 9,20-dithiophen-2-yl-4,10,15,21-tetrathia-3,5,14,16-tetrazahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(12),2,5,7(11),8,13,16,18(22),19-nonaene?
9,20-dithiophen-2-yl-4,10,15,21-tetrathia-3,5,14,16-tetrazahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(12),2,5,7(11),8,13,16,18(22),19-nonaene has a molecular weight of 520.74 g/mol, XLogP of 8.74, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9,20-dithiophen-2-yl-4,10,15,21-tetrathia-3,5,14,16-tetrazahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(12),2,5,7(11),8,13,16,18(22),19-nonaene is sourced from PubChem (CID 177422656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).