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

C41H51N5S3 — CID 167359352

IUPAC4-[4-[2-[4-(dihexylamino)phenyl]thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-N-hexylaniline
SMILESCCCCCCNc1ccc(-c2cnc(-c3cc4sc(-c5ccc(N(CCCCCC)CCCCCC)cc5)cc4s3)c3nsnc23)cc1
InChIInChI=1S/C41H51N5S3/c1-4-7-10-13-24-42-32-20-16-30(17-21-32)34-29-43-40(41-39(34)44-49-45-41)38-28-37-36(48-38)27-35(47-37)31-18-22-33(23-19-31)46(25-14-11-8-5-2)26-15-12-9-6-3/h16-23,27-29,42H,4-15,24-26H2,1-3H3
InChIKeyXJQWNKVBEPZSST-UHFFFAOYSA-N
MW710.10 g/mol
LogP13.32
Rot. Bonds20

About 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

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 (PubChem CID 167359352) has the molecular formula C41H51N5S3 and a molecular weight of 710.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[4-[2-[4-(dihexylamino)phenyl]thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-N-hexylaniline
PubChem CID167359352
Molecular FormulaC41H51N5S3
Molecular Weight710.10 g/mol
Exact Mass709.33
IUPAC Name4-[4-[2-[4-(dihexylamino)phenyl]thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-N-hexylaniline
SMILESCCCCCCNc1ccc(-c2cnc(-c3cc4sc(-c5ccc(N(CCCCCC)CCCCCC)cc5)cc4s3)c3nsnc23)cc1
InChIInChI=1S/C41H51N5S3/c1-4-7-10-13-24-42-32-20-16-30(17-21-32)34-29-43-40(41-39(34)44-49-45-41)38-28-37-36(48-38)27-35(47-37)31-18-22-33(23-19-31)46(25-14-11-8-5-2)26-15-12-9-6-3/h16-23,27-29,42H,4-15,24-26H2,1-3H3
InChIKeyXJQWNKVBEPZSST-UHFFFAOYSA-N
XLogP13.32
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.10
LogP ≤ 513.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
1-N-butyl-4-N-[4-[4-(butylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]benzene-1,4-diamine
CID 139438578
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-[2-[4-[2-[4-[2-[7-[2-[4-(dihexylamino)phenyl]ethynyl]-2,1,3-benzothiadiazol-4-yl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]-N,N-dihexylaniline
CID 87448184
4-methyl-N-octylaniline
CID 11816856
N,N-diheptyl-4-methylaniline
CID 20558578
4-[5-(2,6-dipyridin-2-yl-4-pyridinyl)thiophen-2-yl]-N,N-dihexylaniline
CID 132522913
4-(2-ethenyl-3-pyridinyl)-N,N-dioctylaniline
CID 67648598
N,N-dihexyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline tetrafluoroborate
CID 87095523
4-[9,15-bis[4-(dioctylamino)phenyl]-2,8,14-triazatetracyclo[14.2.2.24,7.210,13]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-yl]-N,N-dioctylaniline
CID 15440683

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCNc1ccc(-c2cnc(-c3cc4sc(-c5ccc(N(CCCCCC)CCCCCC)cc5)cc4s3)c3nsnc23)cc1.
What is the InChIKey of 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?
The InChIKey is XJQWNKVBEPZSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51N5S3/c1-4-7-10-13-24-42-32-20-16-30(17-21-32)34-29-43-40(41-39(34)44-49-45-41)38-28-37-36(48-38)27-35(47-37)31-18-22-33(23-19-31)46(25-14-11-8-5-2)26-15-12-9-6-3/h16-23,27-29,42H,4-15,24-26H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 710.10 g/mol, XLogP of 13.32, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167359352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).