5,8,8,11,16,19,19,22-octamethyl-4,15-dithiahexacyclo[10.10.0.02,9.03,7.013,20.014,18]docosa-1(12),2(9),3(7),5,10,13(20),14(18),16,21-nonaene

C28H28S2 — CID 158055095

IUPAC5,8,8,11,16,19,19,22-octamethyl-4,15-dithiahexacyclo[10.10.0.02,9.03,7.013,20.014,18]docosa-1(12),2(9),3(7),5,10,13(20),14(18),16,21-nonaene
SMILESCc1cc2c(s1)-c1c(cc(C)c3c4c(cc(C)c13)C(C)(C)c1cc(C)sc1-4)C2(C)C
InChIInChI=1S/C28H28S2/c1-13-9-17-24(26-20(27(17,5)6)12-16(4)30-26)22-14(2)10-18-23(21(13)22)25-19(28(18,7)8)11-15(3)29-25/h9-12H,1-8H3
InChIKeyWLUGBOABVYMSIR-UHFFFAOYSA-N
MW428.67 g/mol
LogP8.81
Rot. Bonds

About 5,8,8,11,16,19,19,22-octamethyl-4,15-dithiahexacyclo[10.10.0.02,9.03,7.013,20.014,18]docosa-1(12),2(9),3(7),5,10,13(20),14(18),16,21-nonaene

5,8,8,11,16,19,19,22-octamethyl-4,15-dithiahexacyclo[10.10.0.02,9.03,7.013,20.014,18]docosa-1(12),2(9),3(7),5,10,13(20),14(18),16,21-nonaene (PubChem CID 158055095) has the molecular formula C28H28S2 and a molecular weight of 428.67 g/mol. Its IUPAC name is 5,8,8,11,16,19,19,22-octamethyl-4,15-dithiahexacyclo[10.10.0.02,9.03,7.013,20.014,18]docosa-1(12),2(9),3(7),5,10,13(20),14(18),16,21-nonaene.

Molecular Properties

Compound Name5,8,8,11,16,19,19,22-octamethyl-4,15-dithiahexacyclo[10.10.0.02,9.03,7.013,20.014,18]docosa-1(12),2(9),3(7),5,10,13(20),14(18),16,21-nonaene
PubChem CID158055095
Molecular FormulaC28H28S2
Molecular Weight428.67 g/mol
Exact Mass428.16
IUPAC Name5,8,8,11,16,19,19,22-octamethyl-4,15-dithiahexacyclo[10.10.0.02,9.03,7.013,20.014,18]docosa-1(12),2(9),3(7),5,10,13(20),14(18),16,21-nonaene
SMILESCc1cc2c(s1)-c1c(cc(C)c3c4c(cc(C)c13)C(C)(C)c1cc(C)sc1-4)C2(C)C
InChIInChI=1S/C28H28S2/c1-13-9-17-24(26-20(27(17,5)6)12-16(4)30-26)22-14(2)10-18-23(21(13)22)25-19(28(18,7)8)11-15(3)29-25/h9-12H,1-8H3
InChIKeyWLUGBOABVYMSIR-UHFFFAOYSA-N
XLogP8.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.67
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5,8,8,11,16,19,19,22-octamethyl-4,15-dithiahexacyclo[10.10.0.02,9.03,7.013,20.014,18]docosa-1(12),2(9),3(7),5,10,13(20),14(18),16,21-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,8,8,11,16,19,19,22-octamethyl-4,15-dithiahexacyclo[10.10.0.02,9.03,7.013,20.014,18]docosa-1(12),2(9),3(7),5,10,13(20),14(18),16,21-nonaene?
The IUPAC name of 5,8,8,11,16,19,19,22-octamethyl-4,15-dithiahexacyclo[10.10.0.02,9.03,7.013,20.014,18]docosa-1(12),2(9),3(7),5,10,13(20),14(18),16,21-nonaene (CID 158055095) is 5,8,8,11,16,19,19,22-octamethyl-4,15-dithiahexacyclo[10.10.0.02,9.03,7.013,20.014,18]docosa-1(12),2(9),3(7),5,10,13(20),14(18),16,21-nonaene.
What is the SMILES notation for 5,8,8,11,16,19,19,22-octamethyl-4,15-dithiahexacyclo[10.10.0.02,9.03,7.013,20.014,18]docosa-1(12),2(9),3(7),5,10,13(20),14(18),16,21-nonaene?
The canonical SMILES for 5,8,8,11,16,19,19,22-octamethyl-4,15-dithiahexacyclo[10.10.0.02,9.03,7.013,20.014,18]docosa-1(12),2(9),3(7),5,10,13(20),14(18),16,21-nonaene is Cc1cc2c(s1)-c1c(cc(C)c3c4c(cc(C)c13)C(C)(C)c1cc(C)sc1-4)C2(C)C.
What is the InChIKey of 5,8,8,11,16,19,19,22-octamethyl-4,15-dithiahexacyclo[10.10.0.02,9.03,7.013,20.014,18]docosa-1(12),2(9),3(7),5,10,13(20),14(18),16,21-nonaene?
The InChIKey is WLUGBOABVYMSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28S2/c1-13-9-17-24(26-20(27(17,5)6)12-16(4)30-26)22-14(2)10-18-23(21(13)22)25-19(28(18,7)8)11-15(3)29-25/h9-12H,1-8H3.
What are the key properties of 5,8,8,11,16,19,19,22-octamethyl-4,15-dithiahexacyclo[10.10.0.02,9.03,7.013,20.014,18]docosa-1(12),2(9),3(7),5,10,13(20),14(18),16,21-nonaene?
5,8,8,11,16,19,19,22-octamethyl-4,15-dithiahexacyclo[10.10.0.02,9.03,7.013,20.014,18]docosa-1(12),2(9),3(7),5,10,13(20),14(18),16,21-nonaene has a molecular weight of 428.67 g/mol, XLogP of 8.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8,8,11,16,19,19,22-octamethyl-4,15-dithiahexacyclo[10.10.0.02,9.03,7.013,20.014,18]docosa-1(12),2(9),3(7),5,10,13(20),14(18),16,21-nonaene is sourced from PubChem (CID 158055095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).