7-[5-[4,8-bis(4,5-dimethylthiophen-2-yl)-6-[5-[5-fluoro-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-methylthiophen-2-yl]-4-[5-[4,8-bis(4,5-dimethylthiophen-2-yl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole

C76H52F2N4S14 — CID 159206420

IUPAC7-[5-[4,8-bis(4,5-dimethylthiophen-2-yl)-6-[5-[5-fluoro-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-methylthiophen-2-yl]-4-[5-[4,8-bis(4,5-dimethylthiophen-2-yl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole
SMILESCc1ccc(-c2c(F)cc(-c3cc(C)c(-c4cc5c(-c6cc(C)c(C)s6)c6sc(-c7sc(-c8cc(F)c(-c9ccc(-c%10cc%11c(-c%12cc(C)c(C)s%12)c%12sc(C)cc%12c(-c%12cc(C)c(C)s%12)c%11s%10)s9)c9nsnc89)cc7C)cc6c(-c6cc(C)c(C)s6)c5s4)s3)c3nsnc23)s1
InChIInChI=1S/C76H52F2N4S14/c1-29-17-55(85-37(29)9)61-43-23-36(8)84-73(43)62(56-18-30(2)38(10)86-56)44-26-54(92-74(44)61)49-15-16-51(89-49)66-48(78)25-42(68-70(66)82-96-80-68)53-22-34(6)72(91-53)60-28-46-64(58-20-32(4)40(12)88-58)75-45(63(76(46)94-60)57-19-31(3)39(11)87-57)27-59(93-75)71-33(5)21-52(90-71)41-24-47(77)65(50-14-13-35(7)83-50)69-67(41)79-95-81-69/h13-28H,1-12H3
InChIKeySAMOYWRBFJGZMN-UHFFFAOYSA-N
MW1508.21 g/mol
LogP29.36
Rot. Bonds11

About 7-[5-[4,8-bis(4,5-dimethylthiophen-2-yl)-6-[5-[5-fluoro-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-methylthiophen-2-yl]-4-[5-[4,8-bis(4,5-dimethylthiophen-2-yl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole

7-[5-[4,8-bis(4,5-dimethylthiophen-2-yl)-6-[5-[5-fluoro-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-methylthiophen-2-yl]-4-[5-[4,8-bis(4,5-dimethylthiophen-2-yl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole (PubChem CID 159206420) has the molecular formula C76H52F2N4S14 and a molecular weight of 1508.21 g/mol. Its IUPAC name is 7-[5-[4,8-bis(4,5-dimethylthiophen-2-yl)-6-[5-[5-fluoro-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-methylthiophen-2-yl]-4-[5-[4,8-bis(4,5-dimethylthiophen-2-yl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name7-[5-[4,8-bis(4,5-dimethylthiophen-2-yl)-6-[5-[5-fluoro-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-methylthiophen-2-yl]-4-[5-[4,8-bis(4,5-dimethylthiophen-2-yl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole
PubChem CID159206420
Molecular FormulaC76H52F2N4S14
Molecular Weight1508.21 g/mol
Exact Mass1506.02
IUPAC Name7-[5-[4,8-bis(4,5-dimethylthiophen-2-yl)-6-[5-[5-fluoro-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-methylthiophen-2-yl]-4-[5-[4,8-bis(4,5-dimethylthiophen-2-yl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole
SMILESCc1ccc(-c2c(F)cc(-c3cc(C)c(-c4cc5c(-c6cc(C)c(C)s6)c6sc(-c7sc(-c8cc(F)c(-c9ccc(-c%10cc%11c(-c%12cc(C)c(C)s%12)c%12sc(C)cc%12c(-c%12cc(C)c(C)s%12)c%11s%10)s9)c9nsnc89)cc7C)cc6c(-c6cc(C)c(C)s6)c5s4)s3)c3nsnc23)s1
InChIInChI=1S/C76H52F2N4S14/c1-29-17-55(85-37(29)9)61-43-23-36(8)84-73(43)62(56-18-30(2)38(10)86-56)44-26-54(92-74(44)61)49-15-16-51(89-49)66-48(78)25-42(68-70(66)82-96-80-68)53-22-34(6)72(91-53)60-28-46-64(58-20-32(4)40(12)88-58)75-45(63(76(46)94-60)57-19-31(3)39(11)87-57)27-59(93-75)71-33(5)21-52(90-71)41-24-47(77)65(50-14-13-35(7)83-50)69-67(41)79-95-81-69/h13-28H,1-12H3
InChIKeySAMOYWRBFJGZMN-UHFFFAOYSA-N
XLogP29.36
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001508.21
LogP ≤ 529.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 7-[5-[4,8-bis(4,5-dimethylthiophen-2-yl)-6-[5-[5-fluoro-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-methylthiophen-2-yl]-4-[5-[4,8-bis(4,5-dimethylthiophen-2-yl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole with MolForge

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Related Compounds

4,7-bis[5-[3-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 164763916
4-[5-(4,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole
CID 164763910
7-(5-bromo-4-methylthiophen-2-yl)-4-(5-bromothiophen-2-yl)-5-fluoro-2,1,3-benzothiadiazole
CID 137490929
4-[5-[6-[5-[7-[5-[4,8-bis(2-hexyldecoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]-3-dodecylthiophen-2-yl]-4,8-bis(2-hexyldecoxy)thieno[2,3-f][1]benzothiol-2-yl]-4-dodecylthiophen-2-yl]-7-(4-dodecyl-5-methylthiophen-2-yl)-5,6-difluoro-2,1,3-benzothiadiazole
CID 170253529
4-(4,5-dimethylthiophen-2-yl)-7-methyl-2,1,3-benzothiadiazole
CID 164763911
[5-[5-fluoro-7-(5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-trimethylsilane
CID 153129697
7-(4,5-dimethylthiophen-2-yl)-4-[5-(10-methoxy-3,3,14,14,17,21-hexamethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1,4(8),5,9,11,13(20),15(19),16,21-nonaen-6-yl)-4-methylthiophen-2-yl]-2,1,3-benzothiadiazole
CID 121383807
4-[4-chloro-5-[6-[5-[4-[5-(3,7-dichloro-4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-7-(4-chloro-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-[3,7-dichloro-6-[5-[7-[5-(3,7-dichloro-4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 160777977
4-[5-[4-[5-[7-[4,8-bis[5-(2-butylhexyl)-4-chlorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-5,7-dimethyl-6-octoxy-2,1,3-benzothiadiazole
CID 159972587
4-[5-[4,8-bis(2-hexyldecoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-7-[5-[2-[3-dodecyl-5-[7-(4-dodecyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4,8-bis(2-hexyldecoxy)thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 170253329
7-[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-4-[5-[5-[5-[5-[7-[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole
CID 142741174
4-[5-[5-[5-[5,6-difluoro-7-[4-(2-hexyldecyl)-5-[4-(2-hexylnonyl)-5-methylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]-3-(2-hexylnonyl)thiophen-2-yl]thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 134165239

Frequently Asked Questions

What is the IUPAC name of 7-[5-[4,8-bis(4,5-dimethylthiophen-2-yl)-6-[5-[5-fluoro-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-methylthiophen-2-yl]-4-[5-[4,8-bis(4,5-dimethylthiophen-2-yl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole?
The IUPAC name of 7-[5-[4,8-bis(4,5-dimethylthiophen-2-yl)-6-[5-[5-fluoro-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-methylthiophen-2-yl]-4-[5-[4,8-bis(4,5-dimethylthiophen-2-yl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole (CID 159206420) is 7-[5-[4,8-bis(4,5-dimethylthiophen-2-yl)-6-[5-[5-fluoro-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-methylthiophen-2-yl]-4-[5-[4,8-bis(4,5-dimethylthiophen-2-yl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole.
What is the SMILES notation for 7-[5-[4,8-bis(4,5-dimethylthiophen-2-yl)-6-[5-[5-fluoro-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-methylthiophen-2-yl]-4-[5-[4,8-bis(4,5-dimethylthiophen-2-yl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole?
The canonical SMILES for 7-[5-[4,8-bis(4,5-dimethylthiophen-2-yl)-6-[5-[5-fluoro-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-methylthiophen-2-yl]-4-[5-[4,8-bis(4,5-dimethylthiophen-2-yl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole is Cc1ccc(-c2c(F)cc(-c3cc(C)c(-c4cc5c(-c6cc(C)c(C)s6)c6sc(-c7sc(-c8cc(F)c(-c9ccc(-c%10cc%11c(-c%12cc(C)c(C)s%12)c%12sc(C)cc%12c(-c%12cc(C)c(C)s%12)c%11s%10)s9)c9nsnc89)cc7C)cc6c(-c6cc(C)c(C)s6)c5s4)s3)c3nsnc23)s1.
What is the InChIKey of 7-[5-[4,8-bis(4,5-dimethylthiophen-2-yl)-6-[5-[5-fluoro-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-methylthiophen-2-yl]-4-[5-[4,8-bis(4,5-dimethylthiophen-2-yl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole?
The InChIKey is SAMOYWRBFJGZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H52F2N4S14/c1-29-17-55(85-37(29)9)61-43-23-36(8)84-73(43)62(56-18-30(2)38(10)86-56)44-26-54(92-74(44)61)49-15-16-51(89-49)66-48(78)25-42(68-70(66)82-96-80-68)53-22-34(6)72(91-53)60-28-46-64(58-20-32(4)40(12)88-58)75-45(63(76(46)94-60)57-19-31(3)39(11)87-57)27-59(93-75)71-33(5)21-52(90-71)41-24-47(77)65(50-14-13-35(7)83-50)69-67(41)79-95-81-69/h13-28H,1-12H3.
What are the key properties of 7-[5-[4,8-bis(4,5-dimethylthiophen-2-yl)-6-[5-[5-fluoro-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-methylthiophen-2-yl]-4-[5-[4,8-bis(4,5-dimethylthiophen-2-yl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole?
7-[5-[4,8-bis(4,5-dimethylthiophen-2-yl)-6-[5-[5-fluoro-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-methylthiophen-2-yl]-4-[5-[4,8-bis(4,5-dimethylthiophen-2-yl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole has a molecular weight of 1508.21 g/mol, XLogP of 29.36, 11 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[4,8-bis(4,5-dimethylthiophen-2-yl)-6-[5-[5-fluoro-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-methylthiophen-2-yl]-4-[5-[4,8-bis(4,5-dimethylthiophen-2-yl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole is sourced from PubChem (CID 159206420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).