4-[5-(9-heptadecan-9-ylcarbazol-3-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole

C43H49N3S3 — CID 102583438

IUPAC4-[5-(9-heptadecan-9-ylcarbazol-3-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
SMILESCCCCCCCCC(CCCCCCCC)n1c2ccccc2c2cc(-c3ccc(-c4ccc(-c5cccs5)c5nsnc45)s3)ccc21
InChIInChI=1S/C43H49N3S3/c1-3-5-7-9-11-13-18-32(19-14-12-10-8-6-4-2)46-37-21-16-15-20-33(37)36-30-31(23-26-38(36)46)39-27-28-41(48-39)35-25-24-34(40-22-17-29-47-40)42-43(35)45-49-44-42/h15-17,20-30,32H,3-14,18-19H2,1-2H3
InChIKeyWJXSXALQFLHGRD-UHFFFAOYSA-N
MW704.09 g/mol
LogP14.97
Rot. Bonds18

About 4-[5-(9-heptadecan-9-ylcarbazol-3-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole

4-[5-(9-heptadecan-9-ylcarbazol-3-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole (PubChem CID 102583438) has the molecular formula C43H49N3S3 and a molecular weight of 704.09 g/mol. Its IUPAC name is 4-[5-(9-heptadecan-9-ylcarbazol-3-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[5-(9-heptadecan-9-ylcarbazol-3-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
PubChem CID102583438
Molecular FormulaC43H49N3S3
Molecular Weight704.09 g/mol
Exact Mass703.31
IUPAC Name4-[5-(9-heptadecan-9-ylcarbazol-3-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
SMILESCCCCCCCCC(CCCCCCCC)n1c2ccccc2c2cc(-c3ccc(-c4ccc(-c5cccs5)c5nsnc45)s3)ccc21
InChIInChI=1S/C43H49N3S3/c1-3-5-7-9-11-13-18-32(19-14-12-10-8-6-4-2)46-37-21-16-15-20-33(37)36-30-31(23-26-38(36)46)39-27-28-41(48-39)35-25-24-34(40-22-17-29-47-40)42-43(35)45-49-44-42/h15-17,20-30,32H,3-14,18-19H2,1-2H3
InChIKeyWJXSXALQFLHGRD-UHFFFAOYSA-N
XLogP14.97
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.09
LogP ≤ 514.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(4-octoxyphenyl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
CID 118465093
4-[5-(9-heptadecan-9-yl-5-octoxy-7-phenylcarbazol-2-yl)thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 122365492
4,7-bis[5-[9,18,27-tris(2-ethylhexyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaen-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 122218384
5,6-difluoro-4-[5-(5-octoxy-9-pentacosan-13-ylcarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
CID 122217084
9-ethyl-3-(5-thiophen-2-ylthiophen-2-yl)carbazole
CID 59403674
2-[5-[2,3-bis(4-ethylphenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole
CID 58500615
9-octyl-3-[5-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole
CID 134391330
7-[5-[7-(2-methylbutan-2-yl)-9-propan-2-ylcarbazol-2-yl]thiophen-2-yl]-4-[5-(2-methylbutan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 131972390
2-(2-ethylhexyl)-5-[5-[4-[5-[2-(2-ethylhexyl)-1,3-dioxoisoindol-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]isoindole-1,3-dione
CID 102189399
3-[5-[7-[5-(9-iodocarbazol-3-yl)thiophen-2-yl]-9H-fluoren-2-yl]thiophen-2-yl]-9-octylcarbazole
CID 145169708
5,10-di(heptadecan-9-yl)indolo[3,2-b]indole
CID 121344575
4-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 58261060

Frequently Asked Questions

What is the IUPAC name of 4-[5-(9-heptadecan-9-ylcarbazol-3-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole?
The IUPAC name of 4-[5-(9-heptadecan-9-ylcarbazol-3-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole (CID 102583438) is 4-[5-(9-heptadecan-9-ylcarbazol-3-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[5-(9-heptadecan-9-ylcarbazol-3-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[5-(9-heptadecan-9-ylcarbazol-3-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole is CCCCCCCCC(CCCCCCCC)n1c2ccccc2c2cc(-c3ccc(-c4ccc(-c5cccs5)c5nsnc45)s3)ccc21.
What is the InChIKey of 4-[5-(9-heptadecan-9-ylcarbazol-3-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole?
The InChIKey is WJXSXALQFLHGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49N3S3/c1-3-5-7-9-11-13-18-32(19-14-12-10-8-6-4-2)46-37-21-16-15-20-33(37)36-30-31(23-26-38(36)46)39-27-28-41(48-39)35-25-24-34(40-22-17-29-47-40)42-43(35)45-49-44-42/h15-17,20-30,32H,3-14,18-19H2,1-2H3.
What are the key properties of 4-[5-(9-heptadecan-9-ylcarbazol-3-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole?
4-[5-(9-heptadecan-9-ylcarbazol-3-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole has a molecular weight of 704.09 g/mol, XLogP of 14.97, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(9-heptadecan-9-ylcarbazol-3-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole is sourced from PubChem (CID 102583438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).