3-[9,9-bis[4-(2-ethylhexoxy)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-7-[5-[4-(5-bromo-4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-3-hexylthiophen-2-yl]dibenzothiophene 5,5-dioxide

C85H96BBrN2O6S4 — CID 153472762

About 3-[9,9-bis[4-(2-ethylhexoxy)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-7-[5-[4-(5-bromo-4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-3-hexylthiophen-2-yl]dibenzothiophene 5,5-dioxide

3-[9,9-bis[4-(2-ethylhexoxy)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-7-[5-[4-(5-bromo-4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-3-hexylthiophen-2-yl]dibenzothiophene 5,5-dioxide (PubChem CID 153472762) has the molecular formula C85H96BBrN2O6S4 and a molecular weight of 1460.69 g/mol. Its IUPAC name is 3-[9,9-bis[4-(2-ethylhexoxy)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-7-[5-[4-(5-bromo-4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-3-hexylthiophen-2-yl]dibenzothiophene 5,5-dioxide.

Molecular Properties

• Compound Name: 3-[9,9-bis[4-(2-ethylhexoxy)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-7-[5-[4-(5-bromo-4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-3-hexylthiophen-2-yl]dibenzothiophene 5,5-dioxide
• PubChem CID: 153472762
• Molecular Formula: C85H96BBrN2O6S4
• Molecular Weight: 1460.69 g/mol
• Exact Mass: 1458.54
• IUPAC Name: 3-[9,9-bis[4-(2-ethylhexoxy)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-7-[5-[4-(5-bromo-4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-3-hexylthiophen-2-yl]dibenzothiophene 5,5-dioxide
• SMILES: CCCCCCc1cc(-c2ccc(-c3cc(CCCCCC)c(-c4ccc5c(c4)S(=O)(=O)c4cc(-c6ccc7c(c6)C(c6ccc(OCC(CC)CCCC)cc6)(c6ccc(OCC(CC)CCCC)cc6)c6cc(B8OC(C)(C)C(C)(C)O8)ccc6-7)ccc4-5)s3)c3nsnc23)sc1Br
• InChI: InChI=1S/C85H96BBrN2O6S4/c1-11-17-21-23-27-59-48-75(71-45-46-72(80-79(71)88-98-89-80)76-49-61(82(87)97-76)28-24-22-18-12-2)96-81(59)60-31-43-70-69-42-30-58(50-77(69)99(90,91)78(70)51-60)57-29-41-67-68-44-36-64(86-94-83(7,8)84(9,10)95-86)52-74(68)85(73(67)47-57,62-32-37-65(38-33-62)92-53-55(15-5)25-19-13-3)63-34-39-66(40-35-63)93-54-56(16-6)26-20-14-4/h29-52,55-56H,11-28,53-54H2,1-10H3
• InChIKey: LIONSPDPTVYJON-UHFFFAOYSA-N
• XLogP: 24.16
• TPSA: 96.84 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 31
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1460.69
LogP ≤ 5	24.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[9,9-bis[4-(2-ethylhexoxy)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-7-[5-[4-(5-bromo-4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-3-hexylthiophen-2-yl]dibenzothiophene 5,5-dioxide?

The IUPAC name of 3-[9,9-bis[4-(2-ethylhexoxy)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-7-[5-[4-(5-bromo-4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-3-hexylthiophen-2-yl]dibenzothiophene 5,5-dioxide (CID 153472762) is 3-[9,9-bis[4-(2-ethylhexoxy)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-7-[5-[4-(5-bromo-4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-3-hexylthiophen-2-yl]dibenzothiophene 5,5-dioxide.

What is the SMILES notation for 3-[9,9-bis[4-(2-ethylhexoxy)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-7-[5-[4-(5-bromo-4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-3-hexylthiophen-2-yl]dibenzothiophene 5,5-dioxide?

The canonical SMILES for 3-[9,9-bis[4-(2-ethylhexoxy)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-7-[5-[4-(5-bromo-4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-3-hexylthiophen-2-yl]dibenzothiophene 5,5-dioxide is CCCCCCc1cc(-c2ccc(-c3cc(CCCCCC)c(-c4ccc5c(c4)S(=O)(=O)c4cc(-c6ccc7c(c6)C(c6ccc(OCC(CC)CCCC)cc6)(c6ccc(OCC(CC)CCCC)cc6)c6cc(B8OC(C)(C)C(C)(C)O8)ccc6-7)ccc4-5)s3)c3nsnc23)sc1Br.

What is the InChIKey of 3-[9,9-bis[4-(2-ethylhexoxy)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-7-[5-[4-(5-bromo-4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-3-hexylthiophen-2-yl]dibenzothiophene 5,5-dioxide?

The InChIKey is LIONSPDPTVYJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H96BBrN2O6S4/c1-11-17-21-23-27-59-48-75(71-45-46-72(80-79(71)88-98-89-80)76-49-61(82(87)97-76)28-24-22-18-12-2)96-81(59)60-31-43-70-69-42-30-58(50-77(69)99(90,91)78(70)51-60)57-29-41-67-68-44-36-64(86-94-83(7,8)84(9,10)95-86)52-74(68)85(73(67)47-57,62-32-37-65(38-33-62)92-53-55(15-5)25-19-13-3)63-34-39-66(40-35-63)93-54-56(16-6)26-20-14-4/h29-52,55-56H,11-28,53-54H2,1-10H3.

What are the key properties of 3-[9,9-bis[4-(2-ethylhexoxy)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-7-[5-[4-(5-bromo-4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-3-hexylthiophen-2-yl]dibenzothiophene 5,5-dioxide?

3-[9,9-bis[4-(2-ethylhexoxy)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-7-[5-[4-(5-bromo-4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-3-hexylthiophen-2-yl]dibenzothiophene 5,5-dioxide has a molecular weight of 1460.69 g/mol, XLogP of 24.16, 31 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9,9-bis[4-(2-ethylhexoxy)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-7-[5-[4-(5-bromo-4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-3-hexylthiophen-2-yl]dibenzothiophene 5,5-dioxide is sourced from PubChem (CID 153472762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).