14-(2-ethylhexyl)-4,11-bis[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-5-fluoro-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

C62H63F2N5S9 — CID 146288734

IUPAC14-(2-ethylhexyl)-4,11-bis[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-5-fluoro-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(-c3cc(F)c(-c4cc5c(s4)c4sc6cc(-c7c(F)cc(-c8ccc(-c9ccc(CC(CC)CCCC)s9)s8)c8nsnc78)sc6c4n5CC(CC)CCCC)c4nsnc34)s2)s1
InChIInChI=1S/C62H63F2N5S9/c1-7-13-16-34(10-4)27-37-19-21-46(70-37)48-25-23-44(72-48)39-29-41(63)53(57-55(39)65-77-67-57)50-31-43-60(74-50)62-59(69(43)33-36(12-6)18-15-9-3)61-52(76-62)32-51(75-61)54-42(64)30-40(56-58(54)68-78-66-56)45-24-26-49(73-45)47-22-20-38(71-47)28-35(11-5)17-14-8-2/h19-26,29-32,34-36H,7-18,27-28,33H2,1-6H3
InChIKeyQJUSXZGPPCFAFB-UHFFFAOYSA-N
MW1204.82 g/mol
LogP23.40
Rot. Bonds24

About 14-(2-ethylhexyl)-4,11-bis[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-5-fluoro-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-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-5-fluoro-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 146288734) has the molecular formula C62H63F2N5S9 and a molecular weight of 1204.82 g/mol. Its IUPAC name is 14-(2-ethylhexyl)-4,11-bis[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-5-fluoro-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-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-5-fluoro-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 CID146288734
Molecular FormulaC62H63F2N5S9
Molecular Weight1204.82 g/mol
Exact Mass1203.25
IUPAC Name14-(2-ethylhexyl)-4,11-bis[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-5-fluoro-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(-c3cc(F)c(-c4cc5c(s4)c4sc6cc(-c7c(F)cc(-c8ccc(-c9ccc(CC(CC)CCCC)s9)s8)c8nsnc78)sc6c4n5CC(CC)CCCC)c4nsnc34)s2)s1
InChIInChI=1S/C62H63F2N5S9/c1-7-13-16-34(10-4)27-37-19-21-46(70-37)48-25-23-44(72-48)39-29-41(63)53(57-55(39)65-77-67-57)50-31-43-60(74-50)62-59(69(43)33-36(12-6)18-15-9-3)61-52(76-62)32-51(75-61)54-42(64)30-40(56-58(54)68-78-66-56)45-24-26-49(73-45)47-22-20-38(71-47)28-35(11-5)17-14-8-2/h19-26,29-32,34-36H,7-18,27-28,33H2,1-6H3
InChIKeyQJUSXZGPPCFAFB-UHFFFAOYSA-N
XLogP23.40
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001204.82
LogP ≤ 523.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 14-(2-ethylhexyl)-4,11-bis[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-5-fluoro-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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Frequently Asked Questions

What is the IUPAC name of 14-(2-ethylhexyl)-4,11-bis[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-5-fluoro-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-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-5-fluoro-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 146288734) is 14-(2-ethylhexyl)-4,11-bis[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-5-fluoro-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-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-5-fluoro-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-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-5-fluoro-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(-c3cc(F)c(-c4cc5c(s4)c4sc6cc(-c7c(F)cc(-c8ccc(-c9ccc(CC(CC)CCCC)s9)s8)c8nsnc78)sc6c4n5CC(CC)CCCC)c4nsnc34)s2)s1.
What is the InChIKey of 14-(2-ethylhexyl)-4,11-bis[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-5-fluoro-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 QJUSXZGPPCFAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H63F2N5S9/c1-7-13-16-34(10-4)27-37-19-21-46(70-37)48-25-23-44(72-48)39-29-41(63)53(57-55(39)65-77-67-57)50-31-43-60(74-50)62-59(69(43)33-36(12-6)18-15-9-3)61-52(76-62)32-51(75-61)54-42(64)30-40(56-58(54)68-78-66-56)45-24-26-49(73-45)47-22-20-38(71-47)28-35(11-5)17-14-8-2/h19-26,29-32,34-36H,7-18,27-28,33H2,1-6H3.
What are the key properties of 14-(2-ethylhexyl)-4,11-bis[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-5-fluoro-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-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-5-fluoro-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 1204.82 g/mol, XLogP of 23.40, 24 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2-ethylhexyl)-4,11-bis[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-5-fluoro-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 146288734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).