4,7-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;N,N-dibutyl-4-[5-[4-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]aniline

C84H96F2N6S6 — CID 167452350

IUPAC4,7-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;N,N-dibutyl-4-[5-[4-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]aniline
SMILESCCCCC(CC)Cc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CC(CC)CCCC)cc5F)s4)c4nsnc34)s2)c(F)c1.CCCCN(CCCC)c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(N(CCCC)CCCC)cc5)s4)c4nsnc34)s2)cc1
InChIInChI=1S/C42H46F2N2S3.C42H50N4S3/c1-5-9-11-27(7-3)23-29-13-15-31(35(43)25-29)37-19-21-39(47-37)33-17-18-34(42-41(33)45-49-46-42)40-22-20-38(48-40)32-16-14-30(26-36(32)44)24-28(8-4)12-10-6-2;1-5-9-27-45(28-10-6-2)33-17-13-31(14-18-33)37-23-25-39(47-37)35-21-22-36(42-41(35)43-49-44-42)40-26-24-38(48-40)32-15-19-34(20-16-32)46(29-11-7-3)30-12-8-4/h13-22,25-28H,5-12,23-24H2,1-4H3;13-26H,5-12,27-30H2,1-4H3
InChIKeyCKPCJLQOTOVODR-UHFFFAOYSA-N
MW1420.13 g/mol
LogP27.57
Rot. Bonds34

About 4,7-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;N,N-dibutyl-4-[5-[4-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]aniline

4,7-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;N,N-dibutyl-4-[5-[4-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]aniline (PubChem CID 167452350) has the molecular formula C84H96F2N6S6 and a molecular weight of 1420.13 g/mol. Its IUPAC name is 4,7-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;N,N-dibutyl-4-[5-[4-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]aniline.

Molecular Properties

Compound Name4,7-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;N,N-dibutyl-4-[5-[4-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]aniline
PubChem CID167452350
Molecular FormulaC84H96F2N6S6
Molecular Weight1420.13 g/mol
Exact Mass1418.60
IUPAC Name4,7-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;N,N-dibutyl-4-[5-[4-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]aniline
SMILESCCCCC(CC)Cc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CC(CC)CCCC)cc5F)s4)c4nsnc34)s2)c(F)c1.CCCCN(CCCC)c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(N(CCCC)CCCC)cc5)s4)c4nsnc34)s2)cc1
InChIInChI=1S/C42H46F2N2S3.C42H50N4S3/c1-5-9-11-27(7-3)23-29-13-15-31(35(43)25-29)37-19-21-39(47-37)33-17-18-34(42-41(33)45-49-46-42)40-22-20-38(48-40)32-16-14-30(26-36(32)44)24-28(8-4)12-10-6-2;1-5-9-27-45(28-10-6-2)33-17-13-31(14-18-33)37-23-25-39(47-37)35-21-22-36(42-41(35)43-49-44-42)40-26-24-38(48-40)32-15-19-34(20-16-32)46(29-11-7-3)30-12-8-4/h13-22,25-28H,5-12,23-24H2,1-4H3;13-26H,5-12,27-30H2,1-4H3
InChIKeyCKPCJLQOTOVODR-UHFFFAOYSA-N
XLogP27.57
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds34
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001420.13
LogP ≤ 527.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 4,7-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;N,N-dibutyl-4-[5-[4-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;N,N-dibutyl-4-[5-[4-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]aniline?
The IUPAC name of 4,7-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;N,N-dibutyl-4-[5-[4-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]aniline (CID 167452350) is 4,7-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;N,N-dibutyl-4-[5-[4-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]aniline.
What is the SMILES notation for 4,7-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;N,N-dibutyl-4-[5-[4-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]aniline?
The canonical SMILES for 4,7-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;N,N-dibutyl-4-[5-[4-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]aniline is CCCCC(CC)Cc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CC(CC)CCCC)cc5F)s4)c4nsnc34)s2)c(F)c1.CCCCN(CCCC)c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(N(CCCC)CCCC)cc5)s4)c4nsnc34)s2)cc1.
What is the InChIKey of 4,7-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;N,N-dibutyl-4-[5-[4-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]aniline?
The InChIKey is CKPCJLQOTOVODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46F2N2S3.C42H50N4S3/c1-5-9-11-27(7-3)23-29-13-15-31(35(43)25-29)37-19-21-39(47-37)33-17-18-34(42-41(33)45-49-46-42)40-22-20-38(48-40)32-16-14-30(26-36(32)44)24-28(8-4)12-10-6-2;1-5-9-27-45(28-10-6-2)33-17-13-31(14-18-33)37-23-25-39(47-37)35-21-22-36(42-41(35)43-49-44-42)40-26-24-38(48-40)32-15-19-34(20-16-32)46(29-11-7-3)30-12-8-4/h13-22,25-28H,5-12,23-24H2,1-4H3;13-26H,5-12,27-30H2,1-4H3.
What are the key properties of 4,7-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;N,N-dibutyl-4-[5-[4-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]aniline?
4,7-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;N,N-dibutyl-4-[5-[4-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]aniline has a molecular weight of 1420.13 g/mol, XLogP of 27.57, 34 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;N,N-dibutyl-4-[5-[4-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]aniline is sourced from PubChem (CID 167452350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).