4,9,14-tri(propan-2-yl)-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene

C21H24S3 — CID 90225313

IUPAC4,9,14-tri(propan-2-yl)-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene
SMILESCC(C)c1cc2c(s1)c1cc(C(C)C)sc1c1cc(C(C)C)sc21
InChIInChI=1S/C21H24S3/c1-10(2)16-7-13-19(22-16)14-8-17(11(3)4)24-21(14)15-9-18(12(5)6)23-20(13)15/h7-12H,1-6H3
InChIKeyAQKHQEXHZUSRJI-UHFFFAOYSA-N
MW372.62 g/mol
LogP8.70
Rot. Bonds3

About 4,9,14-tri(propan-2-yl)-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene

4,9,14-tri(propan-2-yl)-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene (PubChem CID 90225313) has the molecular formula C21H24S3 and a molecular weight of 372.62 g/mol. Its IUPAC name is 4,9,14-tri(propan-2-yl)-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene.

Molecular Properties

Compound Name4,9,14-tri(propan-2-yl)-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene
PubChem CID90225313
Molecular FormulaC21H24S3
Molecular Weight372.62 g/mol
Exact Mass372.10
IUPAC Name4,9,14-tri(propan-2-yl)-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene
SMILESCC(C)c1cc2c(s1)c1cc(C(C)C)sc1c1cc(C(C)C)sc21
InChIInChI=1S/C21H24S3/c1-10(2)16-7-13-19(22-16)14-8-17(11(3)4)24-21(14)15-9-18(12(5)6)23-20(13)15/h7-12H,1-6H3
InChIKeyAQKHQEXHZUSRJI-UHFFFAOYSA-N
XLogP8.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.62
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,9,14-tri(propan-2-yl)-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene?
The IUPAC name of 4,9,14-tri(propan-2-yl)-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene (CID 90225313) is 4,9,14-tri(propan-2-yl)-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene.
What is the SMILES notation for 4,9,14-tri(propan-2-yl)-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene?
The canonical SMILES for 4,9,14-tri(propan-2-yl)-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene is CC(C)c1cc2c(s1)c1cc(C(C)C)sc1c1cc(C(C)C)sc21.
What is the InChIKey of 4,9,14-tri(propan-2-yl)-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene?
The InChIKey is AQKHQEXHZUSRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24S3/c1-10(2)16-7-13-19(22-16)14-8-17(11(3)4)24-21(14)15-9-18(12(5)6)23-20(13)15/h7-12H,1-6H3.
What are the key properties of 4,9,14-tri(propan-2-yl)-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene?
4,9,14-tri(propan-2-yl)-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene has a molecular weight of 372.62 g/mol, XLogP of 8.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,14-tri(propan-2-yl)-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene is sourced from PubChem (CID 90225313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).