2,6,11,15-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione

C20H14O2S2 — CID 58224192

IUPAC2,6,11,15-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione
SMILESCc1cc2c(=O)c3c(C)c4c(c(C)c3c2s1)c(=O)c1cc(C)sc14
InChIInChI=1S/C20H14O2S2/c1-7-5-11-17(21)13-10(4)16-14(9(3)15(13)19(11)23-7)18(22)12-6-8(2)24-20(12)16/h5-6H,1-4H3
InChIKeyRSNCRHHOMQGCGR-UHFFFAOYSA-N
MW350.46 g/mol
LogP5.25
Rot. Bonds

About 2,6,11,15-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione

2,6,11,15-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione (PubChem CID 58224192) has the molecular formula C20H14O2S2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 2,6,11,15-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione.

Molecular Properties

Compound Name2,6,11,15-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione
PubChem CID58224192
Molecular FormulaC20H14O2S2
Molecular Weight350.46 g/mol
Exact Mass350.04
IUPAC Name2,6,11,15-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione
SMILESCc1cc2c(=O)c3c(C)c4c(c(C)c3c2s1)c(=O)c1cc(C)sc14
InChIInChI=1S/C20H14O2S2/c1-7-5-11-17(21)13-10(4)16-14(9(3)15(13)19(11)23-7)18(22)12-6-8(2)24-20(12)16/h5-6H,1-4H3
InChIKeyRSNCRHHOMQGCGR-UHFFFAOYSA-N
XLogP5.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,6,11,15-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6,11,15-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione?
The IUPAC name of 2,6,11,15-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione (CID 58224192) is 2,6,11,15-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione.
What is the SMILES notation for 2,6,11,15-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione?
The canonical SMILES for 2,6,11,15-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione is Cc1cc2c(=O)c3c(C)c4c(c(C)c3c2s1)c(=O)c1cc(C)sc14.
What is the InChIKey of 2,6,11,15-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione?
The InChIKey is RSNCRHHOMQGCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O2S2/c1-7-5-11-17(21)13-10(4)16-14(9(3)15(13)19(11)23-7)18(22)12-6-8(2)24-20(12)16/h5-6H,1-4H3.
What are the key properties of 2,6,11,15-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione?
2,6,11,15-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione has a molecular weight of 350.46 g/mol, XLogP of 5.25, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,11,15-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione is sourced from PubChem (CID 58224192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).