7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;[7,7-bis(2-ethylhexyl)-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane

C56H92S4Sn2 — CID 159536609

IUPAC7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;[7,7-bis(2-ethylhexyl)-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane
SMILESCCCCC(CC)CC1(CC(CC)CCCC)c2cc([Sn](C)(C)C)sc2-c2sc([Sn](C)(C)C)cc21.CCCCC(CC)CC1(CC(CC)CCCC)c2ccsc2-c2sccc21
InChIInChI=1S/C25H38S2.C25H36S2.6CH3.2Sn/c2*1-5-9-11-19(7-3)17-25(18-20(8-4)12-10-6-2)21-13-15-26-23(21)24-22(25)14-16-27-24;;;;;;;;/h13-16,19-20H,5-12,17-18H2,1-4H3;13-14,19-20H,5-12,17-18H2,1-4H3;6*1H3;;
InChIKeyMDRCPOGMOKEMFS-UHFFFAOYSA-N
MW1131.04 g/mol
LogP19.67
Rot. Bonds26

About 7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;[7,7-bis(2-ethylhexyl)-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane

7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;[7,7-bis(2-ethylhexyl)-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane (PubChem CID 159536609) has the molecular formula C56H92S4Sn2 and a molecular weight of 1131.04 g/mol. Its IUPAC name is 7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;[7,7-bis(2-ethylhexyl)-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane.

Molecular Properties

Compound Name7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;[7,7-bis(2-ethylhexyl)-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane
PubChem CID159536609
Molecular FormulaC56H92S4Sn2
Molecular Weight1131.04 g/mol
Exact Mass1132.41
IUPAC Name7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;[7,7-bis(2-ethylhexyl)-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane
SMILESCCCCC(CC)CC1(CC(CC)CCCC)c2cc([Sn](C)(C)C)sc2-c2sc([Sn](C)(C)C)cc21.CCCCC(CC)CC1(CC(CC)CCCC)c2ccsc2-c2sccc21
InChIInChI=1S/C25H38S2.C25H36S2.6CH3.2Sn/c2*1-5-9-11-19(7-3)17-25(18-20(8-4)12-10-6-2)21-13-15-26-23(21)24-22(25)14-16-27-24;;;;;;;;/h13-16,19-20H,5-12,17-18H2,1-4H3;13-14,19-20H,5-12,17-18H2,1-4H3;6*1H3;;
InChIKeyMDRCPOGMOKEMFS-UHFFFAOYSA-N
XLogP19.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001131.04
LogP ≤ 519.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;[7,7-bis(2-ethylhexyl)-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;[7,7-bis(2-ethylhexyl)-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane?
The IUPAC name of 7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;[7,7-bis(2-ethylhexyl)-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane (CID 159536609) is 7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;[7,7-bis(2-ethylhexyl)-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane.
What is the SMILES notation for 7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;[7,7-bis(2-ethylhexyl)-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane?
The canonical SMILES for 7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;[7,7-bis(2-ethylhexyl)-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane is CCCCC(CC)CC1(CC(CC)CCCC)c2cc([Sn](C)(C)C)sc2-c2sc([Sn](C)(C)C)cc21.CCCCC(CC)CC1(CC(CC)CCCC)c2ccsc2-c2sccc21.
What is the InChIKey of 7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;[7,7-bis(2-ethylhexyl)-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane?
The InChIKey is MDRCPOGMOKEMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38S2.C25H36S2.6CH3.2Sn/c2*1-5-9-11-19(7-3)17-25(18-20(8-4)12-10-6-2)21-13-15-26-23(21)24-22(25)14-16-27-24;;;;;;;;/h13-16,19-20H,5-12,17-18H2,1-4H3;13-14,19-20H,5-12,17-18H2,1-4H3;6*1H3;;.
What are the key properties of 7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;[7,7-bis(2-ethylhexyl)-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane?
7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;[7,7-bis(2-ethylhexyl)-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane has a molecular weight of 1131.04 g/mol, XLogP of 19.67, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;[7,7-bis(2-ethylhexyl)-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane is sourced from PubChem (CID 159536609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).