1,3-bis(5-bromothiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione

C34H38Br2O2S4 — CID 122218817

IUPAC1,3-bis(5-bromothiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione
SMILESCCCCC(CC)Cc1sc(CC(CC)CCCC)c2c1C(=O)c1c(-c3ccc(Br)s3)sc(-c3ccc(Br)s3)c1C2=O
InChIInChI=1S/C34H38Br2O2S4/c1-5-9-11-19(7-3)17-23-27-28(24(39-23)18-20(8-4)12-10-6-2)32(38)30-29(31(27)37)33(21-13-15-25(35)40-21)42-34(30)22-14-16-26(36)41-22/h13-16,19-20H,5-12,17-18H2,1-4H3
InChIKeyHETICFAGRUKZDA-UHFFFAOYSA-N
MW766.75 g/mol
LogP13.08
Rot. Bonds14

About 1,3-bis(5-bromothiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione

1,3-bis(5-bromothiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione (PubChem CID 122218817) has the molecular formula C34H38Br2O2S4 and a molecular weight of 766.75 g/mol. Its IUPAC name is 1,3-bis(5-bromothiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione.

Molecular Properties

Compound Name1,3-bis(5-bromothiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione
PubChem CID122218817
Molecular FormulaC34H38Br2O2S4
Molecular Weight766.75 g/mol
Exact Mass764.01
IUPAC Name1,3-bis(5-bromothiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione
SMILESCCCCC(CC)Cc1sc(CC(CC)CCCC)c2c1C(=O)c1c(-c3ccc(Br)s3)sc(-c3ccc(Br)s3)c1C2=O
InChIInChI=1S/C34H38Br2O2S4/c1-5-9-11-19(7-3)17-23-27-28(24(39-23)18-20(8-4)12-10-6-2)32(38)30-29(31(27)37)33(21-13-15-25(35)40-21)42-34(30)22-14-16-26(36)41-22/h13-16,19-20H,5-12,17-18H2,1-4H3
InChIKeyHETICFAGRUKZDA-UHFFFAOYSA-N
XLogP13.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.75
LogP ≤ 513.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(5-bromothiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione?
The IUPAC name of 1,3-bis(5-bromothiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione (CID 122218817) is 1,3-bis(5-bromothiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione.
What is the SMILES notation for 1,3-bis(5-bromothiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione?
The canonical SMILES for 1,3-bis(5-bromothiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione is CCCCC(CC)Cc1sc(CC(CC)CCCC)c2c1C(=O)c1c(-c3ccc(Br)s3)sc(-c3ccc(Br)s3)c1C2=O.
What is the InChIKey of 1,3-bis(5-bromothiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione?
The InChIKey is HETICFAGRUKZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38Br2O2S4/c1-5-9-11-19(7-3)17-23-27-28(24(39-23)18-20(8-4)12-10-6-2)32(38)30-29(31(27)37)33(21-13-15-25(35)40-21)42-34(30)22-14-16-26(36)41-22/h13-16,19-20H,5-12,17-18H2,1-4H3.
What are the key properties of 1,3-bis(5-bromothiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione?
1,3-bis(5-bromothiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione has a molecular weight of 766.75 g/mol, XLogP of 13.08, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(5-bromothiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione is sourced from PubChem (CID 122218817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).