(5-bromothiophen-2-yl)-trimethylsilane;6-(2-ethylhexyl)-4,8-bis(5-trimethylsilylthiophen-2-yl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione;6-(2-ethylhexyl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione

C53H69BrN6O4S5Si3 — CID 161146575

IUPAC(5-bromothiophen-2-yl)-trimethylsilane;6-(2-ethylhexyl)-4,8-bis(5-trimethylsilylthiophen-2-yl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione;6-(2-ethylhexyl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione
SMILESCCCCC(CC)CN1C(=O)c2c(c(-c3ccc([Si](C)(C)C)s3)c3nsnc3c2-c2ccc([Si](C)(C)C)s2)C1=O.CCCCC(CC)CN1C(=O)c2cc3nsnc3cc2C1=O.C[Si](C)(C)c1ccc(Br)s1
InChIInChI=1S/C30H39N3O2S3Si2.C16H19N3O2S.C7H11BrSSi/c1-9-11-12-18(10-2)17-33-29(34)25-23(19-13-15-21(36-19)39(3,4)5)27-28(32-38-31-27)24(26(25)30(33)35)20-14-16-22(37-20)40(6,7)8;1-3-5-6-10(4-2)9-19-15(20)11-7-13-14(18-22-17-13)8-12(11)16(19)21;1-10(2,3)7-5-4-6(8)9-7/h13-16,18H,9-12,17H2,1-8H3;7-8,10H,3-6,9H2,1-2H3;4-5H,1-3H3
InChIKeyUOCZXFMQYXWXDQ-UHFFFAOYSA-N
MW1178.67 g/mol
LogP14.61
Rot. Bonds17

About (5-bromothiophen-2-yl)-trimethylsilane;6-(2-ethylhexyl)-4,8-bis(5-trimethylsilylthiophen-2-yl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione;6-(2-ethylhexyl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione

(5-bromothiophen-2-yl)-trimethylsilane;6-(2-ethylhexyl)-4,8-bis(5-trimethylsilylthiophen-2-yl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione;6-(2-ethylhexyl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione (PubChem CID 161146575) has the molecular formula C53H69BrN6O4S5Si3 and a molecular weight of 1178.67 g/mol. Its IUPAC name is (5-bromothiophen-2-yl)-trimethylsilane;6-(2-ethylhexyl)-4,8-bis(5-trimethylsilylthiophen-2-yl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione;6-(2-ethylhexyl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione.

Molecular Properties

Compound Name(5-bromothiophen-2-yl)-trimethylsilane;6-(2-ethylhexyl)-4,8-bis(5-trimethylsilylthiophen-2-yl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione;6-(2-ethylhexyl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione
PubChem CID161146575
Molecular FormulaC53H69BrN6O4S5Si3
Molecular Weight1178.67 g/mol
Exact Mass1176.25
IUPAC Name(5-bromothiophen-2-yl)-trimethylsilane;6-(2-ethylhexyl)-4,8-bis(5-trimethylsilylthiophen-2-yl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione;6-(2-ethylhexyl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione
SMILESCCCCC(CC)CN1C(=O)c2c(c(-c3ccc([Si](C)(C)C)s3)c3nsnc3c2-c2ccc([Si](C)(C)C)s2)C1=O.CCCCC(CC)CN1C(=O)c2cc3nsnc3cc2C1=O.C[Si](C)(C)c1ccc(Br)s1
InChIInChI=1S/C30H39N3O2S3Si2.C16H19N3O2S.C7H11BrSSi/c1-9-11-12-18(10-2)17-33-29(34)25-23(19-13-15-21(36-19)39(3,4)5)27-28(32-38-31-27)24(26(25)30(33)35)20-14-16-22(37-20)40(6,7)8;1-3-5-6-10(4-2)9-19-15(20)11-7-13-14(18-22-17-13)8-12(11)16(19)21;1-10(2,3)7-5-4-6(8)9-7/h13-16,18H,9-12,17H2,1-8H3;7-8,10H,3-6,9H2,1-2H3;4-5H,1-3H3
InChIKeyUOCZXFMQYXWXDQ-UHFFFAOYSA-N
XLogP14.61
TPSA126.32 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001178.67
LogP ≤ 514.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl)-trimethylsilane;6-(2-ethylhexyl)-4,8-bis(5-trimethylsilylthiophen-2-yl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione;6-(2-ethylhexyl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione?
The IUPAC name of (5-bromothiophen-2-yl)-trimethylsilane;6-(2-ethylhexyl)-4,8-bis(5-trimethylsilylthiophen-2-yl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione;6-(2-ethylhexyl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione (CID 161146575) is (5-bromothiophen-2-yl)-trimethylsilane;6-(2-ethylhexyl)-4,8-bis(5-trimethylsilylthiophen-2-yl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione;6-(2-ethylhexyl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione.
What is the SMILES notation for (5-bromothiophen-2-yl)-trimethylsilane;6-(2-ethylhexyl)-4,8-bis(5-trimethylsilylthiophen-2-yl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione;6-(2-ethylhexyl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione?
The canonical SMILES for (5-bromothiophen-2-yl)-trimethylsilane;6-(2-ethylhexyl)-4,8-bis(5-trimethylsilylthiophen-2-yl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione;6-(2-ethylhexyl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione is CCCCC(CC)CN1C(=O)c2c(c(-c3ccc([Si](C)(C)C)s3)c3nsnc3c2-c2ccc([Si](C)(C)C)s2)C1=O.CCCCC(CC)CN1C(=O)c2cc3nsnc3cc2C1=O.C[Si](C)(C)c1ccc(Br)s1.
What is the InChIKey of (5-bromothiophen-2-yl)-trimethylsilane;6-(2-ethylhexyl)-4,8-bis(5-trimethylsilylthiophen-2-yl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione;6-(2-ethylhexyl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione?
The InChIKey is UOCZXFMQYXWXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O2S3Si2.C16H19N3O2S.C7H11BrSSi/c1-9-11-12-18(10-2)17-33-29(34)25-23(19-13-15-21(36-19)39(3,4)5)27-28(32-38-31-27)24(26(25)30(33)35)20-14-16-22(37-20)40(6,7)8;1-3-5-6-10(4-2)9-19-15(20)11-7-13-14(18-22-17-13)8-12(11)16(19)21;1-10(2,3)7-5-4-6(8)9-7/h13-16,18H,9-12,17H2,1-8H3;7-8,10H,3-6,9H2,1-2H3;4-5H,1-3H3.
What are the key properties of (5-bromothiophen-2-yl)-trimethylsilane;6-(2-ethylhexyl)-4,8-bis(5-trimethylsilylthiophen-2-yl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione;6-(2-ethylhexyl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione?
(5-bromothiophen-2-yl)-trimethylsilane;6-(2-ethylhexyl)-4,8-bis(5-trimethylsilylthiophen-2-yl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione;6-(2-ethylhexyl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione has a molecular weight of 1178.67 g/mol, XLogP of 14.61, 17 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-2-yl)-trimethylsilane;6-(2-ethylhexyl)-4,8-bis(5-trimethylsilylthiophen-2-yl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione;6-(2-ethylhexyl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione is sourced from PubChem (CID 161146575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).