4-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole

C49H54N2S3 — CID 58261060

IUPAC4-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nsnc45)s3)ccc2-c2c1cc(C)c1ccccc21
InChIInChI=1S/C49H54N2S3/c1-5-7-9-11-13-17-29-49(30-18-14-12-10-8-6-2)41-32-35(22-23-38(41)46-37-20-16-15-19-36(37)33(3)31-42(46)49)43-27-28-45(53-43)40-25-24-39(44-26-21-34(4)52-44)47-48(40)51-54-50-47/h15-16,19-28,31-32H,5-14,17-18,29-30H2,1-4H3
InChIKeyNQQPNSFMJLGZSM-UHFFFAOYSA-N
MW767.19 g/mol
LogP16.35
Rot. Bonds17

About 4-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole

4-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole (PubChem CID 58261060) has the molecular formula C49H54N2S3 and a molecular weight of 767.19 g/mol. Its IUPAC name is 4-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
PubChem CID58261060
Molecular FormulaC49H54N2S3
Molecular Weight767.19 g/mol
Exact Mass766.34
IUPAC Name4-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nsnc45)s3)ccc2-c2c1cc(C)c1ccccc21
InChIInChI=1S/C49H54N2S3/c1-5-7-9-11-13-17-29-49(30-18-14-12-10-8-6-2)41-32-35(22-23-38(41)46-37-20-16-15-19-36(37)33(3)31-42(46)49)43-27-28-45(53-43)40-25-24-39(44-26-21-34(4)52-44)47-48(40)51-54-50-47/h15-16,19-28,31-32H,5-14,17-18,29-30H2,1-4H3
InChIKeyNQQPNSFMJLGZSM-UHFFFAOYSA-N
XLogP16.35
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.19
LogP ≤ 516.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

13,13,26,26-tetrahexadecyl-10-methyl-23-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-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 176857421
4-[4-hexyl-5-[5-(5-methylspiro[benzo[g]fluorene-7,1'-cyclopentadecane]-9-yl)thiophen-2-yl]thiophen-2-yl]-7-[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 59318762
2-[9,9-didecyl-7-(5-methylthiophen-2-yl)fluoren-2-yl]-5-methylthiophene
CID 21350992
2,3-di(dibenzofuran-3-yl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline
CID 58500640
5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-dipentylquinoxaline
CID 58500683
2-[9,9-dihexyl-7-[5-(4-methylphenyl)thiophen-2-yl]fluoren-2-yl]-5-phenylthiophene
CID 132550965
2,5-bis(9,9-dioctylfluoren-2-yl)thiophene
CID 122383258
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
2-(5-hexylthiophen-2-yl)-5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophene;2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5-[5-[5-[7-(5-methylthiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 159312204
2-(9,9-dihexylfluoren-2-yl)-5-[5-[5-[5-[5-[5-(9,9-dihexylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 102074609
2,5-bis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophene
CID 71413070
5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis(4-propylphenyl)quinoxaline
CID 58500668

Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 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) is 4-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole is CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nsnc45)s3)ccc2-c2c1cc(C)c1ccccc21.
What is the InChIKey of 4-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
The InChIKey is NQQPNSFMJLGZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54N2S3/c1-5-7-9-11-13-17-29-49(30-18-14-12-10-8-6-2)41-32-35(22-23-38(41)46-37-20-16-15-19-36(37)33(3)31-42(46)49)43-27-28-45(53-43)40-25-24-39(44-26-21-34(4)52-44)47-48(40)51-54-50-47/h15-16,19-28,31-32H,5-14,17-18,29-30H2,1-4H3.
What are the key properties of 4-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
4-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 767.19 g/mol, XLogP of 16.35, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 58261060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).