9-chloro-5-[7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-7,7-dimethylfluoreno[4,3-b][1]benzofuran

C80H79ClO — CID 155088849

About 9-chloro-5-[7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-7,7-dimethylfluoreno[4,3-b][1]benzofuran

9-chloro-5-[7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-7,7-dimethylfluoreno[4,3-b][1]benzofuran (PubChem CID 155088849) has the molecular formula C80H79ClO and a molecular weight of 1091.96 g/mol. Its IUPAC name is 9-chloro-5-[7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-7,7-dimethylfluoreno[4,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 9-chloro-5-[7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-7,7-dimethylfluoreno[4,3-b][1]benzofuran
• PubChem CID: 155088849
• Molecular Formula: C80H79ClO
• Molecular Weight: 1091.96 g/mol
• Exact Mass: 1090.58
• IUPAC Name: 9-chloro-5-[7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-7,7-dimethylfluoreno[4,3-b][1]benzofuran
• SMILES: CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc6c(c5)C(C)(C)c5cc(-c7cc8c(c9oc%10ccccc%10c79)-c7ccc(Cl)cc7C8(C)C)ccc5-6)ccc3-4)cc21
• InChI: InChI=1S/C80H79ClO/c1-9-11-13-15-17-23-41-80(42-24-18-16-14-12-10-2)65-27-21-19-25-56(65)61-38-32-53(46-71(61)80)52-31-37-58-57-35-29-50(43-66(57)77(3,4)67(58)45-52)51-30-36-59-60-39-33-54(47-69(60)78(5,6)68(59)44-51)64-49-72-75(62-40-34-55(81)48-70(62)79(72,7)8)76-74(64)63-26-20-22-28-73(63)82-76/h19-22,25-40,43-49H,9-18,23-24,41-42H2,1-8H3
• InChIKey: ULEKMVZWPMOOMT-UHFFFAOYSA-N
• XLogP: 23.93
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 17
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1091.96
LogP ≤ 5	23.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-chloro-5-[7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-7,7-dimethylfluoreno[4,3-b][1]benzofuran?

The IUPAC name of 9-chloro-5-[7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-7,7-dimethylfluoreno[4,3-b][1]benzofuran (CID 155088849) is 9-chloro-5-[7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-7,7-dimethylfluoreno[4,3-b][1]benzofuran.

What is the SMILES notation for 9-chloro-5-[7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-7,7-dimethylfluoreno[4,3-b][1]benzofuran?

The canonical SMILES for 9-chloro-5-[7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-7,7-dimethylfluoreno[4,3-b][1]benzofuran is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc6c(c5)C(C)(C)c5cc(-c7cc8c(c9oc%10ccccc%10c79)-c7ccc(Cl)cc7C8(C)C)ccc5-6)ccc3-4)cc21.

What is the InChIKey of 9-chloro-5-[7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-7,7-dimethylfluoreno[4,3-b][1]benzofuran?

The InChIKey is ULEKMVZWPMOOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H79ClO/c1-9-11-13-15-17-23-41-80(42-24-18-16-14-12-10-2)65-27-21-19-25-56(65)61-38-32-53(46-71(61)80)52-31-37-58-57-35-29-50(43-66(57)77(3,4)67(58)45-52)51-30-36-59-60-39-33-54(47-69(60)78(5,6)68(59)44-51)64-49-72-75(62-40-34-55(81)48-70(62)79(72,7)8)76-74(64)63-26-20-22-28-73(63)82-76/h19-22,25-40,43-49H,9-18,23-24,41-42H2,1-8H3.

What are the key properties of 9-chloro-5-[7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-7,7-dimethylfluoreno[4,3-b][1]benzofuran?

9-chloro-5-[7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-7,7-dimethylfluoreno[4,3-b][1]benzofuran has a molecular weight of 1091.96 g/mol, XLogP of 23.93, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-5-[7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-7,7-dimethylfluoreno[4,3-b][1]benzofuran is sourced from PubChem (CID 155088849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).