14-(2-ethylhexyl)-4-[7-[5-(2-ethylhexyl)thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-4-yl]-11-[5-fluoro-7-[5-(2-methylbutyl)thiophen-2-yl]-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

C51H53F2N5S7 — CID 146288725

About 14-(2-ethylhexyl)-4-[7-[5-(2-ethylhexyl)thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-4-yl]-11-[5-fluoro-7-[5-(2-methylbutyl)thiophen-2-yl]-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-[7-[5-(2-ethylhexyl)thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-4-yl]-11-[5-fluoro-7-[5-(2-methylbutyl)thiophen-2-yl]-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 146288725) has the molecular formula C51H53F2N5S7 and a molecular weight of 998.48 g/mol. Its IUPAC name is 14-(2-ethylhexyl)-4-[7-[5-(2-ethylhexyl)thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-4-yl]-11-[5-fluoro-7-[5-(2-methylbutyl)thiophen-2-yl]-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 Name: 14-(2-ethylhexyl)-4-[7-[5-(2-ethylhexyl)thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-4-yl]-11-[5-fluoro-7-[5-(2-methylbutyl)thiophen-2-yl]-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: 146288725
• Molecular Formula: C51H53F2N5S7
• Molecular Weight: 998.48 g/mol
• Exact Mass: 997.23
• IUPAC Name: 14-(2-ethylhexyl)-4-[7-[5-(2-ethylhexyl)thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-4-yl]-11-[5-fluoro-7-[5-(2-methylbutyl)thiophen-2-yl]-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
• SMILES: CCCCC(CC)Cc1ccc(-c2cc(F)c(-c3cc4sc5c6sc(-c7c(F)cc(-c8ccc(CC(C)CC)s8)c8nsnc78)cc6n(CC(CC)CCCC)c5c4s3)c3nsnc23)s1
• InChI: InChI=1S/C51H53F2N5S7/c1-7-12-14-28(10-4)21-31-17-19-38(60-31)33-23-35(53)43(47-45(33)55-65-57-47)40-25-41-50(62-40)48-51(63-41)49-36(58(48)26-29(11-5)15-13-8-2)24-39(61-49)42-34(52)22-32(44-46(42)56-64-54-44)37-18-16-30(59-37)20-27(6)9-3/h16-19,22-25,27-29H,7-15,20-21,26H2,1-6H3
• InChIKey: MWSLPDNUJVHDMT-UHFFFAOYSA-N
• XLogP: 18.77
• TPSA: 56.49 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.48
LogP ≤ 5	18.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-(2-ethylhexyl)-4-[7-[5-(2-ethylhexyl)thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-4-yl]-11-[5-fluoro-7-[5-(2-methylbutyl)thiophen-2-yl]-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-[7-[5-(2-ethylhexyl)thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-4-yl]-11-[5-fluoro-7-[5-(2-methylbutyl)thiophen-2-yl]-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 146288725) is 14-(2-ethylhexyl)-4-[7-[5-(2-ethylhexyl)thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-4-yl]-11-[5-fluoro-7-[5-(2-methylbutyl)thiophen-2-yl]-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-[7-[5-(2-ethylhexyl)thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-4-yl]-11-[5-fluoro-7-[5-(2-methylbutyl)thiophen-2-yl]-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-[7-[5-(2-ethylhexyl)thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-4-yl]-11-[5-fluoro-7-[5-(2-methylbutyl)thiophen-2-yl]-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(-c3cc4sc5c6sc(-c7c(F)cc(-c8ccc(CC(C)CC)s8)c8nsnc78)cc6n(CC(CC)CCCC)c5c4s3)c3nsnc23)s1.

What is the InChIKey of 14-(2-ethylhexyl)-4-[7-[5-(2-ethylhexyl)thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-4-yl]-11-[5-fluoro-7-[5-(2-methylbutyl)thiophen-2-yl]-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 MWSLPDNUJVHDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H53F2N5S7/c1-7-12-14-28(10-4)21-31-17-19-38(60-31)33-23-35(53)43(47-45(33)55-65-57-47)40-25-41-50(62-40)48-51(63-41)49-36(58(48)26-29(11-5)15-13-8-2)24-39(61-49)42-34(52)22-32(44-46(42)56-64-54-44)37-18-16-30(59-37)20-27(6)9-3/h16-19,22-25,27-29H,7-15,20-21,26H2,1-6H3.

What are the key properties of 14-(2-ethylhexyl)-4-[7-[5-(2-ethylhexyl)thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-4-yl]-11-[5-fluoro-7-[5-(2-methylbutyl)thiophen-2-yl]-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-[7-[5-(2-ethylhexyl)thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-4-yl]-11-[5-fluoro-7-[5-(2-methylbutyl)thiophen-2-yl]-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 998.48 g/mol, XLogP of 18.77, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(2-ethylhexyl)-4-[7-[5-(2-ethylhexyl)thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-4-yl]-11-[5-fluoro-7-[5-(2-methylbutyl)thiophen-2-yl]-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 146288725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).