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

C22H16O4S4 — CID 90324246

IUPAC4,9-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
SMILESc1csc(-c2cc3c(s2)-c2sc(-c4cccs4)cc2C24OCCOC32OCCO4)c1
InChIInChI=1S/C22H16O4S4/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/h1-4,9-12H,5-8H2
InChIKeyBSDBAORJVDSLFK-UHFFFAOYSA-N
MW472.63 g/mol
LogP6.35
Rot. Bonds2

About 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

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 (PubChem CID 90324246) has the molecular formula C22H16O4S4 and a molecular weight of 472.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,9-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
PubChem CID90324246
Molecular FormulaC22H16O4S4
Molecular Weight472.63 g/mol
Exact Mass471.99
IUPAC Name4,9-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
SMILESc1csc(-c2cc3c(s2)-c2sc(-c4cccs4)cc2C24OCCOC32OCCO4)c1
InChIInChI=1S/C22H16O4S4/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/h1-4,9-12H,5-8H2
InChIKeyBSDBAORJVDSLFK-UHFFFAOYSA-N
XLogP6.35
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

2,7-Difluoro-benzo[1,2-b:6,5-b']dithiophene-4,5-bis-(ethyleneoxolane)
CID 168354673
CID 89516410
CID 89516410
(2,3,4,5,6-Pentafluorophenyl)-[5-(9-thiophen-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-tetraen-4-yl)thiophen-2-yl]methanone
CID 90324258
3,9-Dibromo-4-(3,9-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-tetraen-4-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
CID 90324244
4,9-Bis(5-nonylthiophen-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
CID 90324252
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
4,9-Bis(5-nonylthiophen-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;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;2-methyl-5-nonylthiophene
CID 159926657
CID 169814014
CID 169814014
4,9-Diiodo-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
CID 101424679
CID 168891181
CID 168891181

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 90324246) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1csc(-c2cc3c(s2)-c2sc(-c4cccs4)cc2C24OCCOC32OCCO4)c1.
What is the InChIKey of 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?
The InChIKey is BSDBAORJVDSLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O4S4/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/h1-4,9-12H,5-8H2.
What are the key properties of 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?
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 has a molecular weight of 472.63 g/mol, XLogP of 6.35, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90324246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).