14-(2-ethylhexyl)-4,11-bis[7-[5-(2-ethylhexyl)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

C54H59F2N5S7 — CID 164934087

IUPAC14-(2-ethylhexyl)-4,11-bis[7-[5-(2-ethylhexyl)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(-c2cc(F)c(-c3cc4c(s3)c3sc5cc(-c6c(F)cc(-c7ccc(CC(CC)CCCC)s7)c7nsnc67)sc5c3n4CC(CC)CCCC)c3nsnc23)s1
InChIInChI=1S/C54H59F2N5S7/c1-7-13-16-30(10-4)23-33-19-21-40(62-33)35-25-37(55)45(49-47(35)57-67-59-49)42-27-39-52(64-42)54-51(61(39)29-32(12-6)18-15-9-3)53-44(66-54)28-43(65-53)46-38(56)26-36(48-50(46)60-68-58-48)41-22-20-34(63-41)24-31(11-5)17-14-8-2/h19-22,25-28,30-32H,7-18,23-24,29H2,1-6H3
InChIKeyYFXWCVMSQKVUHT-UHFFFAOYSA-N
MW1040.57 g/mol
LogP19.94
Rot. Bonds22

About 14-(2-ethylhexyl)-4,11-bis[7-[5-(2-ethylhexyl)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-(2-ethylhexyl)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 164934087) has the molecular formula C54H59F2N5S7 and a molecular weight of 1040.57 g/mol. Its IUPAC name is 14-(2-ethylhexyl)-4,11-bis[7-[5-(2-ethylhexyl)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-(2-ethylhexyl)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 CID164934087
Molecular FormulaC54H59F2N5S7
Molecular Weight1040.57 g/mol
Exact Mass1039.28
IUPAC Name14-(2-ethylhexyl)-4,11-bis[7-[5-(2-ethylhexyl)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(-c2cc(F)c(-c3cc4c(s3)c3sc5cc(-c6c(F)cc(-c7ccc(CC(CC)CCCC)s7)c7nsnc67)sc5c3n4CC(CC)CCCC)c3nsnc23)s1
InChIInChI=1S/C54H59F2N5S7/c1-7-13-16-30(10-4)23-33-19-21-40(62-33)35-25-37(55)45(49-47(35)57-67-59-49)42-27-39-52(64-42)54-51(61(39)29-32(12-6)18-15-9-3)53-44(66-54)28-43(65-53)46-38(56)26-36(48-50(46)60-68-58-48)41-22-20-34(63-41)24-31(11-5)17-14-8-2/h19-22,25-28,30-32H,7-18,23-24,29H2,1-6H3
InChIKeyYFXWCVMSQKVUHT-UHFFFAOYSA-N
XLogP19.94
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001040.57
LogP ≤ 519.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 14-(2-ethylhexyl)-4,11-bis[7-[5-(2-ethylhexyl)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-(2-ethylhexyl)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-(2-ethylhexyl)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 164934087) is 14-(2-ethylhexyl)-4,11-bis[7-[5-(2-ethylhexyl)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-(2-ethylhexyl)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-(2-ethylhexyl)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(-c2cc(F)c(-c3cc4c(s3)c3sc5cc(-c6c(F)cc(-c7ccc(CC(CC)CCCC)s7)c7nsnc67)sc5c3n4CC(CC)CCCC)c3nsnc23)s1.
What is the InChIKey of 14-(2-ethylhexyl)-4,11-bis[7-[5-(2-ethylhexyl)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 YFXWCVMSQKVUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H59F2N5S7/c1-7-13-16-30(10-4)23-33-19-21-40(62-33)35-25-37(55)45(49-47(35)57-67-59-49)42-27-39-52(64-42)54-51(61(39)29-32(12-6)18-15-9-3)53-44(66-54)28-43(65-53)46-38(56)26-36(48-50(46)60-68-58-48)41-22-20-34(63-41)24-31(11-5)17-14-8-2/h19-22,25-28,30-32H,7-18,23-24,29H2,1-6H3.
What are the key properties of 14-(2-ethylhexyl)-4,11-bis[7-[5-(2-ethylhexyl)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-(2-ethylhexyl)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 1040.57 g/mol, XLogP of 19.94, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2-ethylhexyl)-4,11-bis[7-[5-(2-ethylhexyl)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 164934087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).