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

C20H10S4 — CID 71234646

IUPAC5,9,17,21-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
SMILESc1cc2sc3c(c2s1)Cc1cc2c(cc1-3)Cc1c-2sc2ccsc12
InChIInChI=1S/C20H10S4/c1-3-21-19-13-7-9-6-12-10(5-11(9)17(13)23-15(1)19)8-14-18(12)24-16-2-4-22-20(14)16/h1-6H,7-8H2
InChIKeyDUNIGZPJWFSLPL-UHFFFAOYSA-N
MW378.57 g/mol
LogP7.38
Rot. Bonds

About 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

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 71234646) has the molecular formula C20H10S4 and a molecular weight of 378.57 g/mol. Its IUPAC name is 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 Name5,9,17,21-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 CID71234646
Molecular FormulaC20H10S4
Molecular Weight378.57 g/mol
Exact Mass377.97
IUPAC Name5,9,17,21-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
SMILESc1cc2sc3c(c2s1)Cc1cc2c(cc1-3)Cc1c-2sc2ccsc12
InChIInChI=1S/C20H10S4/c1-3-21-19-13-7-9-6-12-10(5-11(9)17(13)23-15(1)19)8-14-18(12)24-16-2-4-22-20(14)16/h1-6H,7-8H2
InChIKeyDUNIGZPJWFSLPL-UHFFFAOYSA-N
XLogP7.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.57
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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

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Frequently Asked Questions

What is the IUPAC name of 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 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 71234646) is 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 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 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 c1cc2sc3c(c2s1)Cc1cc2c(cc1-3)Cc1c-2sc2ccsc12.
What is the InChIKey of 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 DUNIGZPJWFSLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10S4/c1-3-21-19-13-7-9-6-12-10(5-11(9)17(13)23-15(1)19)8-14-18(12)24-16-2-4-22-20(14)16/h1-6H,7-8H2.
What are the key properties of 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?
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 378.57 g/mol, XLogP of 7.38, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 71234646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).