7-[9,9-dioctyl-7-(4-propan-2-yloxyphenyl)fluoren-2-yl]-5,6-difluoro-4-[7-(7-methyl-2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole

C80H96F2N4OS2 — CID 168726813

IUPAC7-[9,9-dioctyl-7-(4-propan-2-yloxyphenyl)fluoren-2-yl]-5,6-difluoro-4-[7-(7-methyl-2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(OC(C)C)cc3)ccc2-c2ccc(-c3c(F)c(F)c(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccc(C)c7nsnc67)ccc4-5)c4nsnc34)cc21
InChIInChI=1S/C80H96F2N4OS2/c1-8-12-16-20-24-28-46-79(47-29-25-21-17-13-9-2)67-50-57(56-33-39-61(40-34-56)87-54(5)6)35-42-63(67)65-44-37-59(52-69(65)79)71-73(81)74(82)72(78-77(71)85-89-86-78)60-38-45-66-64-43-36-58(62-41-32-55(7)75-76(62)84-88-83-75)51-68(64)80(70(66)53-60,48-30-26-22-18-14-10-3)49-31-27-23-19-15-11-4/h32-45,50-54H,8-31,46-49H2,1-7H3
InChIKeyJPBAPSJJXVYJIV-UHFFFAOYSA-N
MW1231.80 g/mol
LogP25.27
Rot. Bonds34

About 7-[9,9-dioctyl-7-(4-propan-2-yloxyphenyl)fluoren-2-yl]-5,6-difluoro-4-[7-(7-methyl-2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole

7-[9,9-dioctyl-7-(4-propan-2-yloxyphenyl)fluoren-2-yl]-5,6-difluoro-4-[7-(7-methyl-2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole (PubChem CID 168726813) has the molecular formula C80H96F2N4OS2 and a molecular weight of 1231.80 g/mol. Its IUPAC name is 7-[9,9-dioctyl-7-(4-propan-2-yloxyphenyl)fluoren-2-yl]-5,6-difluoro-4-[7-(7-methyl-2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name7-[9,9-dioctyl-7-(4-propan-2-yloxyphenyl)fluoren-2-yl]-5,6-difluoro-4-[7-(7-methyl-2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole
PubChem CID168726813
Molecular FormulaC80H96F2N4OS2
Molecular Weight1231.80 g/mol
Exact Mass1230.70
IUPAC Name7-[9,9-dioctyl-7-(4-propan-2-yloxyphenyl)fluoren-2-yl]-5,6-difluoro-4-[7-(7-methyl-2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(OC(C)C)cc3)ccc2-c2ccc(-c3c(F)c(F)c(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccc(C)c7nsnc67)ccc4-5)c4nsnc34)cc21
InChIInChI=1S/C80H96F2N4OS2/c1-8-12-16-20-24-28-46-79(47-29-25-21-17-13-9-2)67-50-57(56-33-39-61(40-34-56)87-54(5)6)35-42-63(67)65-44-37-59(52-69(65)79)71-73(81)74(82)72(78-77(71)85-89-86-78)60-38-45-66-64-43-36-58(62-41-32-55(7)75-76(62)84-88-83-75)51-68(64)80(70(66)53-60,48-30-26-22-18-14-10-3)49-31-27-23-19-15-11-4/h32-45,50-54H,8-31,46-49H2,1-7H3
InChIKeyJPBAPSJJXVYJIV-UHFFFAOYSA-N
XLogP25.27
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001231.80
LogP ≤ 525.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[9,9-dioctyl-7-(4-propan-2-yloxyphenyl)fluoren-2-yl]-5,6-difluoro-4-[7-(7-methyl-2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole with MolForge

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Related Compounds

4-[7-[4-(dioctylphosphorylmethyl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole
CID 59004850
[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
4-[7-(2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole
CID 102032574
2-[5-(9,9-dioctyl-7-phenylfluoren-2-yl)-2-[7-[7-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-2,1,3-benzothiadiazol-4-yl]-9,9-dioctylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole
CID 21042257
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
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
4-[7-[7-[7-[9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole
CID 23568231
5-[9-(6,6-dimethylheptyl)-2-methyl-7-(7-methyl-2,1,3-benzothiadiazol-4-yl)fluoren-9-yl]pentyl-trimethylazanium
CID 159061364
6,7-difluoro-2,3-bis(4-methoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline
CID 58500549
4-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole
CID 90352299
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

Frequently Asked Questions

What is the IUPAC name of 7-[9,9-dioctyl-7-(4-propan-2-yloxyphenyl)fluoren-2-yl]-5,6-difluoro-4-[7-(7-methyl-2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 7-[9,9-dioctyl-7-(4-propan-2-yloxyphenyl)fluoren-2-yl]-5,6-difluoro-4-[7-(7-methyl-2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole (CID 168726813) is 7-[9,9-dioctyl-7-(4-propan-2-yloxyphenyl)fluoren-2-yl]-5,6-difluoro-4-[7-(7-methyl-2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 7-[9,9-dioctyl-7-(4-propan-2-yloxyphenyl)fluoren-2-yl]-5,6-difluoro-4-[7-(7-methyl-2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 7-[9,9-dioctyl-7-(4-propan-2-yloxyphenyl)fluoren-2-yl]-5,6-difluoro-4-[7-(7-methyl-2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole is CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(OC(C)C)cc3)ccc2-c2ccc(-c3c(F)c(F)c(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccc(C)c7nsnc67)ccc4-5)c4nsnc34)cc21.
What is the InChIKey of 7-[9,9-dioctyl-7-(4-propan-2-yloxyphenyl)fluoren-2-yl]-5,6-difluoro-4-[7-(7-methyl-2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is JPBAPSJJXVYJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H96F2N4OS2/c1-8-12-16-20-24-28-46-79(47-29-25-21-17-13-9-2)67-50-57(56-33-39-61(40-34-56)87-54(5)6)35-42-63(67)65-44-37-59(52-69(65)79)71-73(81)74(82)72(78-77(71)85-89-86-78)60-38-45-66-64-43-36-58(62-41-32-55(7)75-76(62)84-88-83-75)51-68(64)80(70(66)53-60,48-30-26-22-18-14-10-3)49-31-27-23-19-15-11-4/h32-45,50-54H,8-31,46-49H2,1-7H3.
What are the key properties of 7-[9,9-dioctyl-7-(4-propan-2-yloxyphenyl)fluoren-2-yl]-5,6-difluoro-4-[7-(7-methyl-2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole?
7-[9,9-dioctyl-7-(4-propan-2-yloxyphenyl)fluoren-2-yl]-5,6-difluoro-4-[7-(7-methyl-2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 1231.80 g/mol, XLogP of 25.27, 34 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[9,9-dioctyl-7-(4-propan-2-yloxyphenyl)fluoren-2-yl]-5,6-difluoro-4-[7-(7-methyl-2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 168726813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).