11-thianonacyclo[25.11.0.02,14.04,12.05,10.015,20.021,26.029,37.031,36]octatriaconta-1(27),2(14),3,5,7,9,12,15,17,19,21,23,25,28,31,33,35,37-octadecaene

C37H22S — CID 118655955

About 11-thianonacyclo[25.11.0.02,14.04,12.05,10.015,20.021,26.029,37.031,36]octatriaconta-1(27),2(14),3,5,7,9,12,15,17,19,21,23,25,28,31,33,35,37-octadecaene

11-thianonacyclo[25.11.0.02,14.04,12.05,10.015,20.021,26.029,37.031,36]octatriaconta-1(27),2(14),3,5,7,9,12,15,17,19,21,23,25,28,31,33,35,37-octadecaene (PubChem CID 118655955) has the molecular formula C37H22S and a molecular weight of 498.65 g/mol. Its IUPAC name is 11-thianonacyclo[25.11.0.02,14.04,12.05,10.015,20.021,26.029,37.031,36]octatriaconta-1(27),2(14),3,5,7,9,12,15,17,19,21,23,25,28,31,33,35,37-octadecaene.

Molecular Properties

• Compound Name: 11-thianonacyclo[25.11.0.02,14.04,12.05,10.015,20.021,26.029,37.031,36]octatriaconta-1(27),2(14),3,5,7,9,12,15,17,19,21,23,25,28,31,33,35,37-octadecaene
• PubChem CID: 118655955
• Molecular Formula: C37H22S
• Molecular Weight: 498.65 g/mol
• Exact Mass: 498.14
• IUPAC Name: 11-thianonacyclo[25.11.0.02,14.04,12.05,10.015,20.021,26.029,37.031,36]octatriaconta-1(27),2(14),3,5,7,9,12,15,17,19,21,23,25,28,31,33,35,37-octadecaene
• SMILES: c1ccc2c(c1)Cc1cc3c(cc1-2)-c1cc2c(cc1-c1ccccc1-c1ccccc1-3)sc1ccccc12
• InChI: InChI=1S/C37H22S/c1-2-10-24-22(9-1)17-23-18-31-27-13-5-3-11-25(27)26-12-4-6-14-28(26)34-21-37-35(20-33(34)32(31)19-30(23)24)29-15-7-8-16-36(29)38-37/h1-16,18-21H,17H2/b26-25-,31-27-,33-32-,34-28-
• InChIKey: FETJDFVGFCEUCK-LMBFMPDRSA-N
• XLogP: 10.61
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.65
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 11-thianonacyclo[25.11.0.02,14.04,12.05,10.015,20.021,26.029,37.031,36]octatriaconta-1(27),2(14),3,5,7,9,12,15,17,19,21,23,25,28,31,33,35,37-octadecaene?

The IUPAC name of 11-thianonacyclo[25.11.0.02,14.04,12.05,10.015,20.021,26.029,37.031,36]octatriaconta-1(27),2(14),3,5,7,9,12,15,17,19,21,23,25,28,31,33,35,37-octadecaene (CID 118655955) is 11-thianonacyclo[25.11.0.02,14.04,12.05,10.015,20.021,26.029,37.031,36]octatriaconta-1(27),2(14),3,5,7,9,12,15,17,19,21,23,25,28,31,33,35,37-octadecaene.

What is the SMILES notation for 11-thianonacyclo[25.11.0.02,14.04,12.05,10.015,20.021,26.029,37.031,36]octatriaconta-1(27),2(14),3,5,7,9,12,15,17,19,21,23,25,28,31,33,35,37-octadecaene?

The canonical SMILES for 11-thianonacyclo[25.11.0.02,14.04,12.05,10.015,20.021,26.029,37.031,36]octatriaconta-1(27),2(14),3,5,7,9,12,15,17,19,21,23,25,28,31,33,35,37-octadecaene is c1ccc2c(c1)Cc1cc3c(cc1-2)-c1cc2c(cc1-c1ccccc1-c1ccccc1-3)sc1ccccc12.

What is the InChIKey of 11-thianonacyclo[25.11.0.02,14.04,12.05,10.015,20.021,26.029,37.031,36]octatriaconta-1(27),2(14),3,5,7,9,12,15,17,19,21,23,25,28,31,33,35,37-octadecaene?

The InChIKey is FETJDFVGFCEUCK-LMBFMPDRSA-N. The full InChI is InChI=1S/C37H22S/c1-2-10-24-22(9-1)17-23-18-31-27-13-5-3-11-25(27)26-12-4-6-14-28(26)34-21-37-35(20-33(34)32(31)19-30(23)24)29-15-7-8-16-36(29)38-37/h1-16,18-21H,17H2/b26-25-,31-27-,33-32-,34-28-.

What are the key properties of 11-thianonacyclo[25.11.0.02,14.04,12.05,10.015,20.021,26.029,37.031,36]octatriaconta-1(27),2(14),3,5,7,9,12,15,17,19,21,23,25,28,31,33,35,37-octadecaene?

11-thianonacyclo[25.11.0.02,14.04,12.05,10.015,20.021,26.029,37.031,36]octatriaconta-1(27),2(14),3,5,7,9,12,15,17,19,21,23,25,28,31,33,35,37-octadecaene has a molecular weight of 498.65 g/mol, XLogP of 10.61, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 11-thianonacyclo[25.11.0.02,14.04,12.05,10.015,20.021,26.029,37.031,36]octatriaconta-1(27),2(14),3,5,7,9,12,15,17,19,21,23,25,28,31,33,35,37-octadecaene is sourced from PubChem (CID 118655955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).