3,12-dithiatetracyclo[12.8.0.05,10.016,21]docosa-1(22),5,7,9,14,16,18,20-octaene

C40H36S4 — CID 139055524

IUPAC3,12-dithiatetracyclo[12.8.0.05,10.016,21]docosa-1(22),5,7,9,14,16,18,20-octaene
SMILESc1ccc2c(c1)CSCc1cc3ccccc3cc1CSC2.c1ccc2c(c1)CSCc1cc3ccccc3cc1CSC2
InChIInChI=1S/2C20H18S2/c2*1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21-13-19(20)9-15(16)5-1/h2*1-10H,11-14H2
InChIKeyVZEBRZJGYZRYLE-UHFFFAOYSA-N
MW645.00 g/mol
LogP12.04
Rot. Bonds

About 3,12-dithiatetracyclo[12.8.0.05,10.016,21]docosa-1(22),5,7,9,14,16,18,20-octaene

3,12-dithiatetracyclo[12.8.0.05,10.016,21]docosa-1(22),5,7,9,14,16,18,20-octaene (PubChem CID 139055524) has the molecular formula C40H36S4 and a molecular weight of 645.00 g/mol. Its IUPAC name is 3,12-dithiatetracyclo[12.8.0.05,10.016,21]docosa-1(22),5,7,9,14,16,18,20-octaene.

Molecular Properties

Compound Name3,12-dithiatetracyclo[12.8.0.05,10.016,21]docosa-1(22),5,7,9,14,16,18,20-octaene
PubChem CID139055524
Molecular FormulaC40H36S4
Molecular Weight645.00 g/mol
Exact Mass644.17
IUPAC Name3,12-dithiatetracyclo[12.8.0.05,10.016,21]docosa-1(22),5,7,9,14,16,18,20-octaene
SMILESc1ccc2c(c1)CSCc1cc3ccccc3cc1CSC2.c1ccc2c(c1)CSCc1cc3ccccc3cc1CSC2
InChIInChI=1S/2C20H18S2/c2*1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21-13-19(20)9-15(16)5-1/h2*1-10H,11-14H2
InChIKeyVZEBRZJGYZRYLE-UHFFFAOYSA-N
XLogP12.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.00
LogP ≤ 512.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,12-dithiatetracyclo[12.8.0.05,10.016,21]docosa-1(22),5,7,9,14,16,18,20-octaene?
The IUPAC name of 3,12-dithiatetracyclo[12.8.0.05,10.016,21]docosa-1(22),5,7,9,14,16,18,20-octaene (CID 139055524) is 3,12-dithiatetracyclo[12.8.0.05,10.016,21]docosa-1(22),5,7,9,14,16,18,20-octaene.
What is the SMILES notation for 3,12-dithiatetracyclo[12.8.0.05,10.016,21]docosa-1(22),5,7,9,14,16,18,20-octaene?
The canonical SMILES for 3,12-dithiatetracyclo[12.8.0.05,10.016,21]docosa-1(22),5,7,9,14,16,18,20-octaene is c1ccc2c(c1)CSCc1cc3ccccc3cc1CSC2.c1ccc2c(c1)CSCc1cc3ccccc3cc1CSC2.
What is the InChIKey of 3,12-dithiatetracyclo[12.8.0.05,10.016,21]docosa-1(22),5,7,9,14,16,18,20-octaene?
The InChIKey is VZEBRZJGYZRYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H18S2/c2*1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21-13-19(20)9-15(16)5-1/h2*1-10H,11-14H2.
What are the key properties of 3,12-dithiatetracyclo[12.8.0.05,10.016,21]docosa-1(22),5,7,9,14,16,18,20-octaene?
3,12-dithiatetracyclo[12.8.0.05,10.016,21]docosa-1(22),5,7,9,14,16,18,20-octaene has a molecular weight of 645.00 g/mol, XLogP of 12.04, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12-dithiatetracyclo[12.8.0.05,10.016,21]docosa-1(22),5,7,9,14,16,18,20-octaene is sourced from PubChem (CID 139055524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).