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

C72H90N2S3 — CID 89280835

IUPAC7-(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
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6cc7sc(C)cc7s6)ccc4-5)c4nsnc34)cc21
InChIInChI=1S/C72H90N2S3/c1-7-11-15-19-23-27-41-71(42-28-24-20-16-12-8-2)62-45-51(5)31-35-58(62)59-36-32-53(47-63(59)71)56-39-40-57(70-69(56)73-77-74-70)54-33-37-60-61-38-34-55(66-50-68-67(76-66)46-52(6)75-68)49-65(61)72(64(60)48-54,43-29-25-21-17-13-9-3)44-30-26-22-18-14-10-4/h31-40,45-50H,7-30,41-44H2,1-6H3
InChIKeyBJNFZXQFMMRSRJ-UHFFFAOYSA-N
MW1079.73 g/mol
LogP24.12
Rot. Bonds31

About 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

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 (PubChem CID 89280835) has the molecular formula C72H90N2S3 and a molecular weight of 1079.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID89280835
Molecular FormulaC72H90N2S3
Molecular Weight1079.73 g/mol
Exact Mass1078.63
IUPAC Name7-(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
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6cc7sc(C)cc7s6)ccc4-5)c4nsnc34)cc21
InChIInChI=1S/C72H90N2S3/c1-7-11-15-19-23-27-41-71(42-28-24-20-16-12-8-2)62-45-51(5)31-35-58(62)59-36-32-53(47-63(59)71)56-39-40-57(70-69(56)73-77-74-70)54-33-37-60-61-38-34-55(66-50-68-67(76-66)46-52(6)75-68)49-65(61)72(64(60)48-54,43-29-25-21-17-13-9-3)44-30-26-22-18-14-10-4/h31-40,45-50H,7-30,41-44H2,1-6H3
InChIKeyBJNFZXQFMMRSRJ-UHFFFAOYSA-N
XLogP24.12
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001079.73
LogP ≤ 524.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[9,9-didecyl-7-(5-methylthiophen-2-yl)fluoren-2-yl]-5-methylthiophene
CID 21350992
10-methyl-23-(2-methylthieno[3,2-b]thiophen-5-yl)-13,13,26,26-tetra(nonadecyl)-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 176857748
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-dipentylquinoxaline
CID 58500683
4-[7-(2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole
CID 102032574
2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-(4-octoxyphenyl)thiophene
CID 71079155
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
[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-[3-decoxy-5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-7-(3-decoxythiophen-2-yl)-2,1,3-benzothiadiazole
CID 101422873
2-[9,9-dihexyl-7-[5-(4-methylphenyl)thiophen-2-yl]fluoren-2-yl]-5-phenylthiophene
CID 132550965
3-hexyl-5-methyl-2-(7-methyl-9,9-dioctylfluoren-2-yl)thiophene
CID 90148210
5-[9-(6,6-dimethylheptyl)-2-methyl-7-(7-methyl-2,1,3-benzothiadiazol-4-yl)fluoren-9-yl]pentyl-trimethylazanium
CID 159061364

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6cc7sc(C)cc7s6)ccc4-5)c4nsnc34)cc21.
What is the InChIKey of 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?
The InChIKey is BJNFZXQFMMRSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H90N2S3/c1-7-11-15-19-23-27-41-71(42-28-24-20-16-12-8-2)62-45-51(5)31-35-58(62)59-36-32-53(47-63(59)71)56-39-40-57(70-69(56)73-77-74-70)54-33-37-60-61-38-34-55(66-50-68-67(76-66)46-52(6)75-68)49-65(61)72(64(60)48-54,43-29-25-21-17-13-9-3)44-30-26-22-18-14-10-4/h31-40,45-50H,7-30,41-44H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 1079.73 g/mol, XLogP of 24.12, 31 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89280835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).