dodecyl 5-[2-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-8-(5-dodecoxycarbonylthiophen-2-yl)-6-methylthieno[3,2-f][1]benzothiol-4-yl]thiophene-2-carboxylate

C76H99F2N3O4S6 — CID 161227609

IUPACdodecyl 5-[2-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-8-(5-dodecoxycarbonylthiophen-2-yl)-6-methylthieno[3,2-f][1]benzothiol-4-yl]thiophene-2-carboxylate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(-c2c3cc(C)sc3c(-c3ccc(C(=O)OCCCCCCCCCCCC)s3)c3sc(-c4ccc(-c5c(F)c(F)c(-c6ccc(C)s6)c6nn(CC(CCCCCC)CCCCCCCC)nc56)s4)cc23)s1
InChIInChI=1S/C76H99F2N3O4S6/c1-7-11-15-19-22-24-26-28-31-35-47-84-75(82)62-45-43-58(89-62)65-55-49-53(6)87-73(55)68(61-44-46-63(90-61)76(83)85-48-36-32-29-27-25-23-20-16-12-8-2)74-56(65)50-64(91-74)57-41-42-60(88-57)67-70(78)69(77)66(59-40-39-52(5)86-59)71-72(67)80-81(79-71)51-54(37-33-18-14-10-4)38-34-30-21-17-13-9-3/h39-46,49-50,54H,7-38,47-48,51H2,1-6H3
InChIKeyFKFGXMZYHXEADC-UHFFFAOYSA-N
MW1349.04 g/mol
LogP26.83
Rot. Bonds43

About dodecyl 5-[2-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-8-(5-dodecoxycarbonylthiophen-2-yl)-6-methylthieno[3,2-f][1]benzothiol-4-yl]thiophene-2-carboxylate

dodecyl 5-[2-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-8-(5-dodecoxycarbonylthiophen-2-yl)-6-methylthieno[3,2-f][1]benzothiol-4-yl]thiophene-2-carboxylate (PubChem CID 161227609) has the molecular formula C76H99F2N3O4S6 and a molecular weight of 1349.04 g/mol. Its IUPAC name is dodecyl 5-[2-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-8-(5-dodecoxycarbonylthiophen-2-yl)-6-methylthieno[3,2-f][1]benzothiol-4-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namedodecyl 5-[2-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-8-(5-dodecoxycarbonylthiophen-2-yl)-6-methylthieno[3,2-f][1]benzothiol-4-yl]thiophene-2-carboxylate
PubChem CID161227609
Molecular FormulaC76H99F2N3O4S6
Molecular Weight1349.04 g/mol
Exact Mass1347.59
IUPAC Namedodecyl 5-[2-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-8-(5-dodecoxycarbonylthiophen-2-yl)-6-methylthieno[3,2-f][1]benzothiol-4-yl]thiophene-2-carboxylate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(-c2c3cc(C)sc3c(-c3ccc(C(=O)OCCCCCCCCCCCC)s3)c3sc(-c4ccc(-c5c(F)c(F)c(-c6ccc(C)s6)c6nn(CC(CCCCCC)CCCCCCCC)nc56)s4)cc23)s1
InChIInChI=1S/C76H99F2N3O4S6/c1-7-11-15-19-22-24-26-28-31-35-47-84-75(82)62-45-43-58(89-62)65-55-49-53(6)87-73(55)68(61-44-46-63(90-61)76(83)85-48-36-32-29-27-25-23-20-16-12-8-2)74-56(65)50-64(91-74)57-41-42-60(88-57)67-70(78)69(77)66(59-40-39-52(5)86-59)71-72(67)80-81(79-71)51-54(37-33-18-14-10-4)38-34-30-21-17-13-9-3/h39-46,49-50,54H,7-38,47-48,51H2,1-6H3
InChIKeyFKFGXMZYHXEADC-UHFFFAOYSA-N
XLogP26.83
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds43
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001349.04
LogP ≤ 526.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze dodecyl 5-[2-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-8-(5-dodecoxycarbonylthiophen-2-yl)-6-methylthieno[3,2-f][1]benzothiol-4-yl]thiophene-2-carboxylate with MolForge

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Related Compounds

octyl 5-[2-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-6-methyl-4-(5-octoxycarbonylthiophen-2-yl)thieno[2,3-f][1]benzothiol-8-yl]thiophene-2-carboxylate
CID 158942578
1-[5-[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-3-[5-[6-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-octylthieno[3,4-c]pyrrole-4,6-dione
CID 164730114
4-[5-[4,8-di(icosoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazole
CID 90206815
tributyl-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-(2-octyldodecyl)benzotriazol-4-yl]thiophen-2-yl]stannane
CID 167682494
octyl 6-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-[2-(2-decanoyl-3-fluoro-4-methylthieno[3,4-b]thiophen-6-yl)-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[2,3-c]thiophene-2-carboxylate
CID 118344774
bis[bis(phosphanyl)phosphanyl]-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphane;[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane;octyl 5-[2-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-6-methyl-4-(5-octoxycarbonylthiophen-2-yl)thieno[2,3-f][1]benzothiol-8-yl]thiophene-2-carboxylate;octyl 5-[2,6-dibromo-4-(5-octoxycarbonylthiophen-2-yl)thieno[2,3-f][1]benzothiol-8-yl]thiophene-2-carboxylate
CID 157141149
octyl 6-[6-[6-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-hexoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate
CID 118344773
3-[5-[6-[5-[3-[5-[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-(2-ethylhexyl)-1-(5-methylthiophen-2-yl)thieno[3,4-c]pyrrole-4,6-dione
CID 164730108
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
6-bromohexyl 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-octoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate
CID 118314866
5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline;octyl 6-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate
CID 157088641
octyl 6-methyl-4-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[2,3-c]thiophene-2-carboxylate
CID 70957869

Frequently Asked Questions

What is the IUPAC name of dodecyl 5-[2-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-8-(5-dodecoxycarbonylthiophen-2-yl)-6-methylthieno[3,2-f][1]benzothiol-4-yl]thiophene-2-carboxylate?
The IUPAC name of dodecyl 5-[2-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-8-(5-dodecoxycarbonylthiophen-2-yl)-6-methylthieno[3,2-f][1]benzothiol-4-yl]thiophene-2-carboxylate (CID 161227609) is dodecyl 5-[2-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-8-(5-dodecoxycarbonylthiophen-2-yl)-6-methylthieno[3,2-f][1]benzothiol-4-yl]thiophene-2-carboxylate.
What is the SMILES notation for dodecyl 5-[2-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-8-(5-dodecoxycarbonylthiophen-2-yl)-6-methylthieno[3,2-f][1]benzothiol-4-yl]thiophene-2-carboxylate?
The canonical SMILES for dodecyl 5-[2-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-8-(5-dodecoxycarbonylthiophen-2-yl)-6-methylthieno[3,2-f][1]benzothiol-4-yl]thiophene-2-carboxylate is CCCCCCCCCCCCOC(=O)c1ccc(-c2c3cc(C)sc3c(-c3ccc(C(=O)OCCCCCCCCCCCC)s3)c3sc(-c4ccc(-c5c(F)c(F)c(-c6ccc(C)s6)c6nn(CC(CCCCCC)CCCCCCCC)nc56)s4)cc23)s1.
What is the InChIKey of dodecyl 5-[2-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-8-(5-dodecoxycarbonylthiophen-2-yl)-6-methylthieno[3,2-f][1]benzothiol-4-yl]thiophene-2-carboxylate?
The InChIKey is FKFGXMZYHXEADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H99F2N3O4S6/c1-7-11-15-19-22-24-26-28-31-35-47-84-75(82)62-45-43-58(89-62)65-55-49-53(6)87-73(55)68(61-44-46-63(90-61)76(83)85-48-36-32-29-27-25-23-20-16-12-8-2)74-56(65)50-64(91-74)57-41-42-60(88-57)67-70(78)69(77)66(59-40-39-52(5)86-59)71-72(67)80-81(79-71)51-54(37-33-18-14-10-4)38-34-30-21-17-13-9-3/h39-46,49-50,54H,7-38,47-48,51H2,1-6H3.
What are the key properties of dodecyl 5-[2-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-8-(5-dodecoxycarbonylthiophen-2-yl)-6-methylthieno[3,2-f][1]benzothiol-4-yl]thiophene-2-carboxylate?
dodecyl 5-[2-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-8-(5-dodecoxycarbonylthiophen-2-yl)-6-methylthieno[3,2-f][1]benzothiol-4-yl]thiophene-2-carboxylate has a molecular weight of 1349.04 g/mol, XLogP of 26.83, 43 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 5-[2-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-8-(5-dodecoxycarbonylthiophen-2-yl)-6-methylthieno[3,2-f][1]benzothiol-4-yl]thiophene-2-carboxylate is sourced from PubChem (CID 161227609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).