14-(2-ethylhexyl)-4,11-bis[7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene

C54H61N5S7 — CID 164934049

IUPAC14-(2-ethylhexyl)-4,11-bis[7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
SMILESCCCCC(CC)Cc1ccc(-c2ccc(-c3cc4c(s3)c3sc5cc(-c6ccc(-c7ccc(CC(CC)CCCC)s7)c7nsnc67)sc5c3n4CC(CC)CCCC)c3nsnc23)s1
InChIInChI=1S/C54H61N5S7/c1-7-13-16-32(10-4)27-35-19-25-42(60-35)37-21-23-39(49-47(37)55-65-57-49)44-29-41-52(62-44)54-51(59(41)31-34(12-6)18-15-9-3)53-46(64-54)30-45(63-53)40-24-22-38(48-50(40)58-66-56-48)43-26-20-36(61-43)28-33(11-5)17-14-8-2/h19-26,29-30,32-34H,7-18,27-28,31H2,1-6H3
InChIKeyTXTIFOGMLNXBQJ-UHFFFAOYSA-N
MW1004.59 g/mol
LogP19.67
Rot. Bonds22

About 14-(2-ethylhexyl)-4,11-bis[7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene

14-(2-ethylhexyl)-4,11-bis[7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene (PubChem CID 164934049) has the molecular formula C54H61N5S7 and a molecular weight of 1004.59 g/mol. Its IUPAC name is 14-(2-ethylhexyl)-4,11-bis[7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene.

Molecular Properties

Compound Name14-(2-ethylhexyl)-4,11-bis[7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
PubChem CID164934049
Molecular FormulaC54H61N5S7
Molecular Weight1004.59 g/mol
Exact Mass1003.30
IUPAC Name14-(2-ethylhexyl)-4,11-bis[7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
SMILESCCCCC(CC)Cc1ccc(-c2ccc(-c3cc4c(s3)c3sc5cc(-c6ccc(-c7ccc(CC(CC)CCCC)s7)c7nsnc67)sc5c3n4CC(CC)CCCC)c3nsnc23)s1
InChIInChI=1S/C54H61N5S7/c1-7-13-16-32(10-4)27-35-19-25-42(60-35)37-21-23-39(49-47(37)55-65-57-49)44-29-41-52(62-44)54-51(59(41)31-34(12-6)18-15-9-3)53-46(64-54)30-45(63-53)40-24-22-38(48-50(40)58-66-56-48)43-26-20-36(61-43)28-33(11-5)17-14-8-2/h19-26,29-30,32-34H,7-18,27-28,31H2,1-6H3
InChIKeyTXTIFOGMLNXBQJ-UHFFFAOYSA-N
XLogP19.67
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001004.59
LogP ≤ 519.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 14-(2-ethylhexyl)-4,11-bis[7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene with MolForge

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Related Compounds

7-(2-ethylhexyl)-4,10-bis[4-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 146288531
4-(2-ethylhexyl)-10-[7-[5-[4-[10-(2-ethylhexyl)-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 164934077
4-[7,7-bis(2-ethylhexyl)-10-[7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 164934074
4,7-bis[5-[9,18,27-tris(2-ethylhexyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaen-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 122218384
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
2-(2-ethylhexyl)-5-[5-[4-[5-[2-(2-ethylhexyl)-1,3-dioxoisoindol-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]isoindole-1,3-dione
CID 102189399
5,10-bis(2-ethylhexyl)-3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole
CID 153408881
(2E,4E)-N,N-diethyl-5-[5-[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]hepta-2,4,6-trien-2-amine
CID 157191931
4,7-bis(5-bromothiophen-2-yl)-2-(2-ethylhexyl)benzotriazole
CID 133083241
6-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-5H-imidazo[4,5-f][2,1,3]benzothiadiazol-6-yl]phenyl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-5H-imidazo[4,5-f][2,1,3]benzothiadiazole
CID 163678515
2,7-bis[4-(2-ethylhexyl)-5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-3,8-difluoro-5,10-dihexylindolo[3,2-b]indole
CID 163404662
4,7-bis[10-bromo-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole
CID 123305317

Frequently Asked Questions

What is the IUPAC name of 14-(2-ethylhexyl)-4,11-bis[7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene?
The IUPAC name of 14-(2-ethylhexyl)-4,11-bis[7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene (CID 164934049) is 14-(2-ethylhexyl)-4,11-bis[7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene.
What is the SMILES notation for 14-(2-ethylhexyl)-4,11-bis[7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene?
The canonical SMILES for 14-(2-ethylhexyl)-4,11-bis[7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene is CCCCC(CC)Cc1ccc(-c2ccc(-c3cc4c(s3)c3sc5cc(-c6ccc(-c7ccc(CC(CC)CCCC)s7)c7nsnc67)sc5c3n4CC(CC)CCCC)c3nsnc23)s1.
What is the InChIKey of 14-(2-ethylhexyl)-4,11-bis[7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene?
The InChIKey is TXTIFOGMLNXBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H61N5S7/c1-7-13-16-32(10-4)27-35-19-25-42(60-35)37-21-23-39(49-47(37)55-65-57-49)44-29-41-52(62-44)54-51(59(41)31-34(12-6)18-15-9-3)53-46(64-54)30-45(63-53)40-24-22-38(48-50(40)58-66-56-48)43-26-20-36(61-43)28-33(11-5)17-14-8-2/h19-26,29-30,32-34H,7-18,27-28,31H2,1-6H3.
What are the key properties of 14-(2-ethylhexyl)-4,11-bis[7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene?
14-(2-ethylhexyl)-4,11-bis[7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene has a molecular weight of 1004.59 g/mol, XLogP of 19.67, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2-ethylhexyl)-4,11-bis[7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene is sourced from PubChem (CID 164934049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).