4,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;4,9-dithiophen-2-yl-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;tributyl(thiophen-2-yl)stannane

C52H56Br2O8S7Sn — CID 157216168

IUPAC4,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;4,9-dithiophen-2-yl-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;tributyl(thiophen-2-yl)stannane
SMILESBrc1cc2c(s1)-c1sc(Br)cc1C13OCCOC21OCCO3.CCCC[Sn](CCCC)(CCCC)c1cccs1.c1csc(-c2cc3c(s2)-c2sc(-c4cccs4)cc2C24OCCOC32OCCO4)c1
InChIInChI=1S/C22H16O4S4.C14H10Br2O4S2.C4H3S.3C4H9.Sn/c1-3-15(27-9-1)17-11-13-19(29-17)20-14(12-18(30-20)16-4-2-10-28-16)22-21(13,23-5-7-25-22)24-6-8-26-22;15-9-5-7-11(21-9)12-8(6-10(16)22-12)14-13(7,17-1-2-18-14)19-3-4-20-14;1-2-4-5-3-1;3*1-3-4-2;/h1-4,9-12H,5-8H2;5-6H,1-4H2;1-3H;3*1,3-4H2,2H3;
InChIKeyASLBYOLIGPKRKN-UHFFFAOYSA-N
MW1312.00 g/mol
LogP16.57
Rot. Bonds12

About 4,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;4,9-dithiophen-2-yl-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;tributyl(thiophen-2-yl)stannane

4,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;4,9-dithiophen-2-yl-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;tributyl(thiophen-2-yl)stannane (PubChem CID 157216168) has the molecular formula C52H56Br2O8S7Sn and a molecular weight of 1312.00 g/mol. Its IUPAC name is 4,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;4,9-dithiophen-2-yl-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;tributyl(thiophen-2-yl)stannane.

Molecular Properties

Compound Name4,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;4,9-dithiophen-2-yl-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;tributyl(thiophen-2-yl)stannane
PubChem CID157216168
Molecular FormulaC52H56Br2O8S7Sn
Molecular Weight1312.00 g/mol
Exact Mass1309.94
IUPAC Name4,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;4,9-dithiophen-2-yl-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;tributyl(thiophen-2-yl)stannane
SMILESBrc1cc2c(s1)-c1sc(Br)cc1C13OCCOC21OCCO3.CCCC[Sn](CCCC)(CCCC)c1cccs1.c1csc(-c2cc3c(s2)-c2sc(-c4cccs4)cc2C24OCCOC32OCCO4)c1
InChIInChI=1S/C22H16O4S4.C14H10Br2O4S2.C4H3S.3C4H9.Sn/c1-3-15(27-9-1)17-11-13-19(29-17)20-14(12-18(30-20)16-4-2-10-28-16)22-21(13,23-5-7-25-22)24-6-8-26-22;15-9-5-7-11(21-9)12-8(6-10(16)22-12)14-13(7,17-1-2-18-14)19-3-4-20-14;1-2-4-5-3-1;3*1-3-4-2;/h1-4,9-12H,5-8H2;5-6H,1-4H2;1-3H;3*1,3-4H2,2H3;
InChIKeyASLBYOLIGPKRKN-UHFFFAOYSA-N
XLogP16.57
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001312.00
LogP ≤ 516.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 4,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;4,9-dithiophen-2-yl-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;tributyl(thiophen-2-yl)stannane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;4,9-dithiophen-2-yl-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;tributyl(thiophen-2-yl)stannane?
The IUPAC name of 4,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;4,9-dithiophen-2-yl-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;tributyl(thiophen-2-yl)stannane (CID 157216168) is 4,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;4,9-dithiophen-2-yl-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;tributyl(thiophen-2-yl)stannane.
What is the SMILES notation for 4,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;4,9-dithiophen-2-yl-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;tributyl(thiophen-2-yl)stannane?
The canonical SMILES for 4,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;4,9-dithiophen-2-yl-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;tributyl(thiophen-2-yl)stannane is Brc1cc2c(s1)-c1sc(Br)cc1C13OCCOC21OCCO3.CCCC[Sn](CCCC)(CCCC)c1cccs1.c1csc(-c2cc3c(s2)-c2sc(-c4cccs4)cc2C24OCCOC32OCCO4)c1.
What is the InChIKey of 4,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;4,9-dithiophen-2-yl-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;tributyl(thiophen-2-yl)stannane?
The InChIKey is ASLBYOLIGPKRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O4S4.C14H10Br2O4S2.C4H3S.3C4H9.Sn/c1-3-15(27-9-1)17-11-13-19(29-17)20-14(12-18(30-20)16-4-2-10-28-16)22-21(13,23-5-7-25-22)24-6-8-26-22;15-9-5-7-11(21-9)12-8(6-10(16)22-12)14-13(7,17-1-2-18-14)19-3-4-20-14;1-2-4-5-3-1;3*1-3-4-2;/h1-4,9-12H,5-8H2;5-6H,1-4H2;1-3H;3*1,3-4H2,2H3;.
What are the key properties of 4,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;4,9-dithiophen-2-yl-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;tributyl(thiophen-2-yl)stannane?
4,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;4,9-dithiophen-2-yl-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;tributyl(thiophen-2-yl)stannane has a molecular weight of 1312.00 g/mol, XLogP of 16.57, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;4,9-dithiophen-2-yl-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;tributyl(thiophen-2-yl)stannane is sourced from PubChem (CID 157216168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).