N,N-dibutyl-4-[7-[2-[4-(3-ethylheptyl)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]aniline

C40H47FN4S3 — CID 167359307

IUPACN,N-dibutyl-4-[7-[2-[4-(3-ethylheptyl)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]aniline
SMILESCCCCC(CC)CCc1ccc(-c2cc3sc(-c4cnc(-c5ccc(N(CCCC)CCCC)cc5)c5nsnc45)cc3s2)c(F)c1
InChIInChI=1S/C40H47FN4S3/c1-5-9-12-27(8-4)13-14-28-15-20-31(33(41)23-28)34-24-36-37(46-34)25-35(47-36)32-26-42-38(40-39(32)43-48-44-40)29-16-18-30(19-17-29)45(21-10-6-2)22-11-7-3/h15-20,23-27H,5-14,21-22H2,1-4H3
InChIKeyDTPRMELAJCSAPH-UHFFFAOYSA-N
MW699.04 g/mol
LogP13.06
Rot. Bonds17

About N,N-dibutyl-4-[7-[2-[4-(3-ethylheptyl)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]aniline

N,N-dibutyl-4-[7-[2-[4-(3-ethylheptyl)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]aniline (PubChem CID 167359307) has the molecular formula C40H47FN4S3 and a molecular weight of 699.04 g/mol. Its IUPAC name is N,N-dibutyl-4-[7-[2-[4-(3-ethylheptyl)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]aniline.

Molecular Properties

Compound NameN,N-dibutyl-4-[7-[2-[4-(3-ethylheptyl)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]aniline
PubChem CID167359307
Molecular FormulaC40H47FN4S3
Molecular Weight699.04 g/mol
Exact Mass698.29
IUPAC NameN,N-dibutyl-4-[7-[2-[4-(3-ethylheptyl)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]aniline
SMILESCCCCC(CC)CCc1ccc(-c2cc3sc(-c4cnc(-c5ccc(N(CCCC)CCCC)cc5)c5nsnc45)cc3s2)c(F)c1
InChIInChI=1S/C40H47FN4S3/c1-5-9-12-27(8-4)13-14-28-15-20-31(33(41)23-28)34-24-36-37(46-34)25-35(47-36)32-26-42-38(40-39(32)43-48-44-40)29-16-18-30(19-17-29)45(21-10-6-2)22-11-7-3/h15-20,23-27H,5-14,21-22H2,1-4H3
InChIKeyDTPRMELAJCSAPH-UHFFFAOYSA-N
XLogP13.06
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.04
LogP ≤ 513.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]aniline
CID 146533190
4,9-bis[4-[4-(3-ethylheptyl)-2-fluorophenyl]phenyl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 167359500
N,N-dibutyl-2-[4-[10-[7-[5-(dibutylamino)thieno[3,2-b]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]thieno[3,2-b]thiophen-5-amine
CID 164934099
4-[4-[2-[4-(dihexylamino)phenyl]thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-N-hexylaniline
CID 167359352
4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole
CID 164934075
[4-(3-ethylheptyl)-2-fluorophenyl]-[5-[7-[5-[[4-(3-ethylheptyl)phenyl]diazenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]diazene
CID 146534068
4,7-bis[4-(4-butoxyphenyl)-2-fluorophenyl]-2,1,3-benzothiadiazole;4,7-bis[2-(4-butylphenyl)ethynyl]-2,1,3-benzothiadiazole;4,7-bis[4-(4-butylphenyl)phenyl]-5,6-bis(2-ethylhexoxy)-2,1,3-benzothiadiazole;4,7-bis[4-[4-(2-ethylhexoxy)phenyl]phenyl]-2,1,3-benzothiadiazole;4,7-bis[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-2,1,3-benzothiadiazole;4,7-bis[2-fluoro-4-(4-pentylphenyl)phenyl]-2,1,3-benzothiadiazole;4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;4,7-bis[4-(4-pentylphenyl)phenyl]-2,1,3-benzothiadiazole
CID 157065513
4-[4-[7-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1-benzothiazol-4-yl]-3-fluorophenyl]cyclohexa-1,3-dien-1-ol
CID 145379674
7-[5-[4-(3-ethylheptyl)-2-fluoro-5-methylcyclohexa-1,3-dien-1-yl]-3,4-difluorothiophen-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]-3,4-difluorothiophen-2-yl]-2,1,3-benzothiadiazole
CID 123271966
4,7-bis[5-[4-(2-ethyl-1,1-difluorohexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(2-ethylhexyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethyl-1,1-difluorohexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)phenyl]-4-[4-(3-ethylheptyl)-2-fluorophenyl]-2,1,3-benzothiadiazole
CID 158439003
2,8-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
CID 138651477
7-(1-benzothiophen-2-yl)-4-[10-[7-(1-benzothiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
CID 88529901

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-[7-[2-[4-(3-ethylheptyl)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]aniline?
The IUPAC name of N,N-dibutyl-4-[7-[2-[4-(3-ethylheptyl)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]aniline (CID 167359307) is N,N-dibutyl-4-[7-[2-[4-(3-ethylheptyl)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]aniline.
What is the SMILES notation for N,N-dibutyl-4-[7-[2-[4-(3-ethylheptyl)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]aniline?
The canonical SMILES for N,N-dibutyl-4-[7-[2-[4-(3-ethylheptyl)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]aniline is CCCCC(CC)CCc1ccc(-c2cc3sc(-c4cnc(-c5ccc(N(CCCC)CCCC)cc5)c5nsnc45)cc3s2)c(F)c1.
What is the InChIKey of N,N-dibutyl-4-[7-[2-[4-(3-ethylheptyl)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]aniline?
The InChIKey is DTPRMELAJCSAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47FN4S3/c1-5-9-12-27(8-4)13-14-28-15-20-31(33(41)23-28)34-24-36-37(46-34)25-35(47-36)32-26-42-38(40-39(32)43-48-44-40)29-16-18-30(19-17-29)45(21-10-6-2)22-11-7-3/h15-20,23-27H,5-14,21-22H2,1-4H3.
What are the key properties of N,N-dibutyl-4-[7-[2-[4-(3-ethylheptyl)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]aniline?
N,N-dibutyl-4-[7-[2-[4-(3-ethylheptyl)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]aniline has a molecular weight of 699.04 g/mol, XLogP of 13.06, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-[7-[2-[4-(3-ethylheptyl)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]aniline is sourced from PubChem (CID 167359307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).