4-[7-(2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole

C41H46N4S2 — CID 102032574

IUPAC4-[7-(2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3cccc4nsnc34)ccc2-c2ccc(-c3cccc4nsnc34)cc21
InChIInChI=1S/C41H46N4S2/c1-3-5-7-9-11-13-25-41(26-14-12-10-8-6-4-2)35-27-29(31-17-15-19-37-39(31)44-46-42-37)21-23-33(35)34-24-22-30(28-36(34)41)32-18-16-20-38-40(32)45-47-43-38/h15-24,27-28H,3-14,25-26H2,1-2H3
InChIKeyZVYLHYQYIYVVLL-UHFFFAOYSA-N
MW658.98 g/mol
LogP12.80
Rot. Bonds16

About 4-[7-(2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole

4-[7-(2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole (PubChem CID 102032574) has the molecular formula C41H46N4S2 and a molecular weight of 658.98 g/mol. Its IUPAC name is 4-[7-(2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[7-(2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole
PubChem CID102032574
Molecular FormulaC41H46N4S2
Molecular Weight658.98 g/mol
Exact Mass658.32
IUPAC Name4-[7-(2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3cccc4nsnc34)ccc2-c2ccc(-c3cccc4nsnc34)cc21
InChIInChI=1S/C41H46N4S2/c1-3-5-7-9-11-13-25-41(26-14-12-10-8-6-4-2)35-27-29(31-17-15-19-37-39(31)44-46-42-37)21-23-33(35)34-24-22-30(28-36(34)41)32-18-16-20-38-40(32)45-47-43-38/h15-24,27-28H,3-14,25-26H2,1-2H3
InChIKeyZVYLHYQYIYVVLL-UHFFFAOYSA-N
XLogP12.80
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.98
LogP ≤ 512.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[7-(2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3,3,19,19-tetraoctyl-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaen-6-yl)-2,1,3-benzothiadiazole
CID 139212349
[4-[7-[4-[9,9-dioctyl-7-(4-triphenylsilylphenyl)fluoren-2-yl]-2,1,3-benzothiadiazol-7-yl]-9,9-dioctylfluoren-2-yl]phenyl]-triphenylsilane
CID 168726795
4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole
CID 168726779
13,13,26,26-tetraheptyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene
CID 176857151
4-[9,9-dioctyl-7-[4-(oxiran-2-yl)phenyl]fluoren-2-yl]-7-[4-(oxiran-2-yl)phenyl]-2,1,3-benzothiadiazole;methane
CID 158284565
4-[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-9-[5-[7-[5-[4-[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-6,7-diphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]-6,7-diphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 101390581
7-(7-methyl-9,9-dioctylfluoren-2-yl)-4-[7-(2-methylthieno[3,2-b]thiophen-5-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole
CID 89280835
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenol
CID 102433649
4-[4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenyl]phenol
CID 102433647
2,5-bis(9,9-dioctylfluoren-2-yl)thiophene
CID 122383258

Frequently Asked Questions

What is the IUPAC name of 4-[7-(2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 4-[7-(2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole (CID 102032574) is 4-[7-(2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[7-(2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[7-(2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole is CCCCCCCCC1(CCCCCCCC)c2cc(-c3cccc4nsnc34)ccc2-c2ccc(-c3cccc4nsnc34)cc21.
What is the InChIKey of 4-[7-(2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is ZVYLHYQYIYVVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N4S2/c1-3-5-7-9-11-13-25-41(26-14-12-10-8-6-4-2)35-27-29(31-17-15-19-37-39(31)44-46-42-37)21-23-33(35)34-24-22-30(28-36(34)41)32-18-16-20-38-40(32)45-47-43-38/h15-24,27-28H,3-14,25-26H2,1-2H3.
What are the key properties of 4-[7-(2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole?
4-[7-(2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 658.98 g/mol, XLogP of 12.80, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 102032574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).