13,15-dibromo-6,7,17,18-tetramethyl-3,10-dithiatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaene

C20H22Br2S2 — CID 139079277

IUPAC13,15-dibromo-6,7,17,18-tetramethyl-3,10-dithiatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaene
SMILESCc1c(C)c2c(C)c(C)c1CSCc1cc(Br)c(cc1Br)CSC2
InChIInChI=1S/C20H22Br2S2/c1-11-12(2)18-10-24-8-16-6-19(21)15(5-20(16)22)7-23-9-17(11)13(3)14(18)4/h5-6H,7-10H2,1-4H3
InChIKeyXMSCZKJXBHVFQS-UHFFFAOYSA-N
MW486.34 g/mol
LogP7.63
Rot. Bonds

About 13,15-dibromo-6,7,17,18-tetramethyl-3,10-dithiatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaene

13,15-dibromo-6,7,17,18-tetramethyl-3,10-dithiatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaene (PubChem CID 139079277) has the molecular formula C20H22Br2S2 and a molecular weight of 486.34 g/mol. Its IUPAC name is 13,15-dibromo-6,7,17,18-tetramethyl-3,10-dithiatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaene.

Molecular Properties

Compound Name13,15-dibromo-6,7,17,18-tetramethyl-3,10-dithiatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaene
PubChem CID139079277
Molecular FormulaC20H22Br2S2
Molecular Weight486.34 g/mol
Exact Mass483.95
IUPAC Name13,15-dibromo-6,7,17,18-tetramethyl-3,10-dithiatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaene
SMILESCc1c(C)c2c(C)c(C)c1CSCc1cc(Br)c(cc1Br)CSC2
InChIInChI=1S/C20H22Br2S2/c1-11-12(2)18-10-24-8-16-6-19(21)15(5-20(16)22)7-23-9-17(11)13(3)14(18)4/h5-6H,7-10H2,1-4H3
InChIKeyXMSCZKJXBHVFQS-UHFFFAOYSA-N
XLogP7.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.34
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 13,15-dibromo-6,7,17,18-tetramethyl-3,10-dithiatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,15-dibromo-6,7,17,18-tetramethyl-3,10-dithiatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaene?
The IUPAC name of 13,15-dibromo-6,7,17,18-tetramethyl-3,10-dithiatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaene (CID 139079277) is 13,15-dibromo-6,7,17,18-tetramethyl-3,10-dithiatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaene.
What is the SMILES notation for 13,15-dibromo-6,7,17,18-tetramethyl-3,10-dithiatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaene?
The canonical SMILES for 13,15-dibromo-6,7,17,18-tetramethyl-3,10-dithiatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaene is Cc1c(C)c2c(C)c(C)c1CSCc1cc(Br)c(cc1Br)CSC2.
What is the InChIKey of 13,15-dibromo-6,7,17,18-tetramethyl-3,10-dithiatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaene?
The InChIKey is XMSCZKJXBHVFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Br2S2/c1-11-12(2)18-10-24-8-16-6-19(21)15(5-20(16)22)7-23-9-17(11)13(3)14(18)4/h5-6H,7-10H2,1-4H3.
What are the key properties of 13,15-dibromo-6,7,17,18-tetramethyl-3,10-dithiatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaene?
13,15-dibromo-6,7,17,18-tetramethyl-3,10-dithiatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaene has a molecular weight of 486.34 g/mol, XLogP of 7.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13,15-dibromo-6,7,17,18-tetramethyl-3,10-dithiatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaene is sourced from PubChem (CID 139079277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).