N,N-dibutyl-4-[5-[4-[2-[4-(dibutylamino)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]thieno[3,2-b]thiophen-2-yl]-3-fluoroaniline

C46H48F2N4S5 — CID 167359354

IUPACN,N-dibutyl-4-[5-[4-[2-[4-(dibutylamino)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]thieno[3,2-b]thiophen-2-yl]-3-fluoroaniline
SMILESCCCCN(CCCC)c1ccc(-c2cc3sc(-c4ccc(-c5cc6sc(-c7ccc(N(CCCC)CCCC)cc7F)cc6s5)c5nsnc45)cc3s2)c(F)c1
InChIInChI=1S/C46H48F2N4S5/c1-5-9-19-51(20-10-6-2)29-13-15-31(35(47)23-29)37-25-41-43(53-37)27-39(55-41)33-17-18-34(46-45(33)49-57-50-46)40-28-44-42(56-40)26-38(54-44)32-16-14-30(24-36(32)48)52(21-11-7-3)22-12-8-4/h13-18,23-28H,5-12,19-22H2,1-4H3
InChIKeyWESFUWVZOBGVGJ-UHFFFAOYSA-N
MW855.25 g/mol
LogP16.00
Rot. Bonds18

About N,N-dibutyl-4-[5-[4-[2-[4-(dibutylamino)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]thieno[3,2-b]thiophen-2-yl]-3-fluoroaniline

N,N-dibutyl-4-[5-[4-[2-[4-(dibutylamino)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]thieno[3,2-b]thiophen-2-yl]-3-fluoroaniline (PubChem CID 167359354) has the molecular formula C46H48F2N4S5 and a molecular weight of 855.25 g/mol. Its IUPAC name is N,N-dibutyl-4-[5-[4-[2-[4-(dibutylamino)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]thieno[3,2-b]thiophen-2-yl]-3-fluoroaniline.

Molecular Properties

Compound NameN,N-dibutyl-4-[5-[4-[2-[4-(dibutylamino)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]thieno[3,2-b]thiophen-2-yl]-3-fluoroaniline
PubChem CID167359354
Molecular FormulaC46H48F2N4S5
Molecular Weight855.25 g/mol
Exact Mass854.25
IUPAC NameN,N-dibutyl-4-[5-[4-[2-[4-(dibutylamino)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]thieno[3,2-b]thiophen-2-yl]-3-fluoroaniline
SMILESCCCCN(CCCC)c1ccc(-c2cc3sc(-c4ccc(-c5cc6sc(-c7ccc(N(CCCC)CCCC)cc7F)cc6s5)c5nsnc45)cc3s2)c(F)c1
InChIInChI=1S/C46H48F2N4S5/c1-5-9-19-51(20-10-6-2)29-13-15-31(35(47)23-29)37-25-41-43(53-37)27-39(55-41)33-17-18-34(46-45(33)49-57-50-46)40-28-44-42(56-40)26-38(54-44)32-16-14-30(24-36(32)48)52(21-11-7-3)22-12-8-4/h13-18,23-28H,5-12,19-22H2,1-4H3
InChIKeyWESFUWVZOBGVGJ-UHFFFAOYSA-N
XLogP16.00
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.25
LogP ≤ 516.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-[5-[4-[2-[4-(dibutylamino)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]thieno[3,2-b]thiophen-2-yl]-3-fluoroaniline?
The IUPAC name of N,N-dibutyl-4-[5-[4-[2-[4-(dibutylamino)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]thieno[3,2-b]thiophen-2-yl]-3-fluoroaniline (CID 167359354) is N,N-dibutyl-4-[5-[4-[2-[4-(dibutylamino)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]thieno[3,2-b]thiophen-2-yl]-3-fluoroaniline.
What is the SMILES notation for N,N-dibutyl-4-[5-[4-[2-[4-(dibutylamino)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]thieno[3,2-b]thiophen-2-yl]-3-fluoroaniline?
The canonical SMILES for N,N-dibutyl-4-[5-[4-[2-[4-(dibutylamino)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]thieno[3,2-b]thiophen-2-yl]-3-fluoroaniline is CCCCN(CCCC)c1ccc(-c2cc3sc(-c4ccc(-c5cc6sc(-c7ccc(N(CCCC)CCCC)cc7F)cc6s5)c5nsnc45)cc3s2)c(F)c1.
What is the InChIKey of N,N-dibutyl-4-[5-[4-[2-[4-(dibutylamino)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]thieno[3,2-b]thiophen-2-yl]-3-fluoroaniline?
The InChIKey is WESFUWVZOBGVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48F2N4S5/c1-5-9-19-51(20-10-6-2)29-13-15-31(35(47)23-29)37-25-41-43(53-37)27-39(55-41)33-17-18-34(46-45(33)49-57-50-46)40-28-44-42(56-40)26-38(54-44)32-16-14-30(24-36(32)48)52(21-11-7-3)22-12-8-4/h13-18,23-28H,5-12,19-22H2,1-4H3.
What are the key properties of N,N-dibutyl-4-[5-[4-[2-[4-(dibutylamino)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]thieno[3,2-b]thiophen-2-yl]-3-fluoroaniline?
N,N-dibutyl-4-[5-[4-[2-[4-(dibutylamino)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]thieno[3,2-b]thiophen-2-yl]-3-fluoroaniline has a molecular weight of 855.25 g/mol, XLogP of 16.00, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-[5-[4-[2-[4-(dibutylamino)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]thieno[3,2-b]thiophen-2-yl]-3-fluoroaniline is sourced from PubChem (CID 167359354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).