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

C68H82N8S6 — CID 163678515

IUPAC6-[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
SMILESCCCCC(CC)Cc1ccc(-c2c3nsnc3c(-c3ccc(CC(CC)CCCC)s3)c3[nH]c(-c4ccc(-c5nc6c(-c7ccc(CC(CC)CCCC)s7)c7nsnc7c(-c7ccc(CC(CC)CCCC)s7)c6[nH]5)cc4)nc23)s1
InChIInChI=1S/C68H82N8S6/c1-9-17-21-41(13-5)37-47-29-33-51(77-47)55-59-60(56(64-63(55)73-81-74-64)52-34-30-48(78-52)38-42(14-6)22-18-10-2)70-67(69-59)45-25-27-46(28-26-45)68-71-61-57(53-35-31-49(79-53)39-43(15-7)23-19-11-3)65-66(76-82-75-65)58(62(61)72-68)54-36-32-50(80-54)40-44(16-8)24-20-12-4/h25-36,41-44H,9-24,37-40H2,1-8H3,(H,69,70)(H,71,72)
InChIKeyOEBDNZCISOVTBO-UHFFFAOYSA-N
MW1203.86 g/mol
LogP22.73
Rot. Bonds30

About 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

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 (PubChem CID 163678515) has the molecular formula C68H82N8S6 and a molecular weight of 1203.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID163678515
Molecular FormulaC68H82N8S6
Molecular Weight1203.86 g/mol
Exact Mass1202.50
IUPAC Name6-[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
SMILESCCCCC(CC)Cc1ccc(-c2c3nsnc3c(-c3ccc(CC(CC)CCCC)s3)c3[nH]c(-c4ccc(-c5nc6c(-c7ccc(CC(CC)CCCC)s7)c7nsnc7c(-c7ccc(CC(CC)CCCC)s7)c6[nH]5)cc4)nc23)s1
InChIInChI=1S/C68H82N8S6/c1-9-17-21-41(13-5)37-47-29-33-51(77-47)55-59-60(56(64-63(55)73-81-74-64)52-34-30-48(78-52)38-42(14-6)22-18-10-2)70-67(69-59)45-25-27-46(28-26-45)68-71-61-57(53-35-31-49(79-53)39-43(15-7)23-19-11-3)65-66(76-82-75-65)58(62(61)72-68)54-36-32-50(80-54)40-44(16-8)24-20-12-4/h25-36,41-44H,9-24,37-40H2,1-8H3,(H,69,70)(H,71,72)
InChIKeyOEBDNZCISOVTBO-UHFFFAOYSA-N
XLogP22.73
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001203.86
LogP ≤ 522.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

6-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-5H-imidazo[4,5-f][2,1,3]benzoxadiazol-6-yl]phenyl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-5H-imidazo[4,5-f][2,1,3]benzoxadiazole
CID 163726488
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
2,6-bis[5-(2-ethylhexyl)thiophen-2-yl]-4,8-dithiophen-2-yl-[1,3]thiazolo[5,4-f][1,3]benzothiazole;[5-[2,6-bis[5-(2-ethylhexyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]thiophen-2-yl]-trimethylstannane
CID 158527006
3-ethyl-4-[1-[5-[8-[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]ethyl]-1,2,5-thiadiazole
CID 166942033
4,7-bis[4-[4-(2-ethylhexyl)naphthalen-1-yl]phenyl]-2,1,3-benzothiadiazole
CID 139386504
ethane;4-[5-(2-ethylhexyl)thiophen-2-yl]-6-methyl-2-trimethylstannyl-1-benzothiophene-5-thiol
CID 144587984
bis(2-ethylhexyl) 4-(5-bromothiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole-5,6-dicarboxylate
CID 123723360
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
2,6-dibromo-4,8-bis[5-(2-ethyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole
CID 155668259
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
[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-7-yl]-trimethylstannane
CID 177402550
4-bromo-7-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 146288486

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC(CC)Cc1ccc(-c2c3nsnc3c(-c3ccc(CC(CC)CCCC)s3)c3[nH]c(-c4ccc(-c5nc6c(-c7ccc(CC(CC)CCCC)s7)c7nsnc7c(-c7ccc(CC(CC)CCCC)s7)c6[nH]5)cc4)nc23)s1.
What is the InChIKey of 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?
The InChIKey is OEBDNZCISOVTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H82N8S6/c1-9-17-21-41(13-5)37-47-29-33-51(77-47)55-59-60(56(64-63(55)73-81-74-64)52-34-30-48(78-52)38-42(14-6)22-18-10-2)70-67(69-59)45-25-27-46(28-26-45)68-71-61-57(53-35-31-49(79-53)39-43(15-7)23-19-11-3)65-66(76-82-75-65)58(62(61)72-68)54-36-32-50(80-54)40-44(16-8)24-20-12-4/h25-36,41-44H,9-24,37-40H2,1-8H3,(H,69,70)(H,71,72).
What are the key properties of 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?
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 has a molecular weight of 1203.86 g/mol, XLogP of 22.73, 30 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163678515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).