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

C68H82N8O2S4 — CID 163726488

IUPAC6-[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
SMILESCCCCC(CC)Cc1ccc(-c2c3nonc3c(-c3ccc(CC(CC)CCCC)s3)c3[nH]c(-c4ccc(-c5nc6c(-c7ccc(CC(CC)CCCC)s7)c7nonc7c(-c7ccc(CC(CC)CCCC)s7)c6[nH]5)cc4)nc23)s1
InChIInChI=1S/C68H82N8O2S4/c1-9-17-21-41(13-5)37-47-29-33-51(79-47)55-59-60(56(64-63(55)73-77-74-64)52-34-30-48(80-52)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(81-53)39-43(15-7)23-19-11-3)65-66(76-78-75-65)58(62(61)72-68)54-36-32-50(82-54)40-44(16-8)24-20-12-4/h25-36,41-44H,9-24,37-40H2,1-8H3,(H,69,70)(H,71,72)
InChIKeyFIEXJYOKJKSPGE-UHFFFAOYSA-N
MW1171.73 g/mol
LogP21.80
Rot. Bonds30

About 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

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 (PubChem CID 163726488) has the molecular formula C68H82N8O2S4 and a molecular weight of 1171.73 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]benzoxadiazol-6-yl]phenyl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-5H-imidazo[4,5-f][2,1,3]benzoxadiazole.

Molecular Properties

Compound Name6-[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
PubChem CID163726488
Molecular FormulaC68H82N8O2S4
Molecular Weight1171.73 g/mol
Exact Mass1170.54
IUPAC Name6-[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
SMILESCCCCC(CC)Cc1ccc(-c2c3nonc3c(-c3ccc(CC(CC)CCCC)s3)c3[nH]c(-c4ccc(-c5nc6c(-c7ccc(CC(CC)CCCC)s7)c7nonc7c(-c7ccc(CC(CC)CCCC)s7)c6[nH]5)cc4)nc23)s1
InChIInChI=1S/C68H82N8O2S4/c1-9-17-21-41(13-5)37-47-29-33-51(79-47)55-59-60(56(64-63(55)73-77-74-64)52-34-30-48(80-52)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(81-53)39-43(15-7)23-19-11-3)65-66(76-78-75-65)58(62(61)72-68)54-36-32-50(82-54)40-44(16-8)24-20-12-4/h25-36,41-44H,9-24,37-40H2,1-8H3,(H,69,70)(H,71,72)
InChIKeyFIEXJYOKJKSPGE-UHFFFAOYSA-N
XLogP21.80
TPSA135.20 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001171.73
LogP ≤ 521.80
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]benzoxadiazol-6-yl]phenyl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-5H-imidazo[4,5-f][2,1,3]benzoxadiazole 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]benzothiadiazol-6-yl]phenyl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-5H-imidazo[4,5-f][2,1,3]benzothiadiazole
CID 163678515
2,8-bis[5-[4-(3-ethylheptyl)phenyl]thiophen-2-yl]-5-oxa-11λ4-thia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene
CID 134195684
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
2,6-dibromo-4,8-bis[5-(2-ethyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole
CID 155668259
ethane;4-[5-(2-ethylhexyl)thiophen-2-yl]-6-methyl-2-trimethylstannyl-1-benzothiophene-5-thiol
CID 144587984
[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-7-yl]-trimethylstannane
CID 177402550
4,8-bis[5-(2-butyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole
CID 127255921
3-[5-(2-ethylhexyl)thiophen-2-yl]buta-1,3-diene-2-thiol
CID 147295645
5-bromo-2-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]pyridine-3,4-diimine
CID 146288719
2-icosyl-5-[5-(2-octyldodecyl)thiophen-2-yl]thiophene
CID 24746555
4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2,6-dimethyl-4,8-dihydrothieno[2,3-f][1]benzothiole
CID 166497999
1,2,3,4,5,6-hexakis[4-(2-ethylhexyl)phenyl]benzene
CID 131637875

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]benzoxadiazol-6-yl]phenyl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-5H-imidazo[4,5-f][2,1,3]benzoxadiazole?
The IUPAC name of 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) is 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.
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]benzoxadiazol-6-yl]phenyl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-5H-imidazo[4,5-f][2,1,3]benzoxadiazole?
The canonical SMILES for 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 is CCCCC(CC)Cc1ccc(-c2c3nonc3c(-c3ccc(CC(CC)CCCC)s3)c3[nH]c(-c4ccc(-c5nc6c(-c7ccc(CC(CC)CCCC)s7)c7nonc7c(-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]benzoxadiazol-6-yl]phenyl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-5H-imidazo[4,5-f][2,1,3]benzoxadiazole?
The InChIKey is FIEXJYOKJKSPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H82N8O2S4/c1-9-17-21-41(13-5)37-47-29-33-51(79-47)55-59-60(56(64-63(55)73-77-74-64)52-34-30-48(80-52)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(81-53)39-43(15-7)23-19-11-3)65-66(76-78-75-65)58(62(61)72-68)54-36-32-50(82-54)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]benzoxadiazol-6-yl]phenyl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-5H-imidazo[4,5-f][2,1,3]benzoxadiazole?
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 has a molecular weight of 1171.73 g/mol, XLogP of 21.80, 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]benzoxadiazol-6-yl]phenyl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-5H-imidazo[4,5-f][2,1,3]benzoxadiazole is sourced from PubChem (CID 163726488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).