2-(4-bromo-3,5-dimethylphenyl)-7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene

C67H73Br — CID 145436592

About 2-(4-bromo-3,5-dimethylphenyl)-7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene

2-(4-bromo-3,5-dimethylphenyl)-7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene (PubChem CID 145436592) has the molecular formula C67H73Br and a molecular weight of 958.22 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylphenyl)-7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene.

Molecular Properties

• Compound Name: 2-(4-bromo-3,5-dimethylphenyl)-7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
• PubChem CID: 145436592
• Molecular Formula: C67H73Br
• Molecular Weight: 958.22 g/mol
• Exact Mass: 956.49
• IUPAC Name: 2-(4-bromo-3,5-dimethylphenyl)-7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
• SMILES: CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc6c(c5)C(C)(C)c5cc(-c7cc(C)c(Br)c(C)c7)ccc5-6)ccc3-4)cc21
• InChI: InChI=1S/C67H73Br/c1-9-11-13-15-17-21-35-67(36-22-18-16-14-12-10-2)58-24-20-19-23-52(58)57-34-28-49(43-63(57)67)48-27-32-54-53-30-25-46(39-59(53)65(5,6)61(54)41-48)47-26-31-55-56-33-29-50(42-62(56)66(7,8)60(55)40-47)51-37-44(3)64(68)45(4)38-51/h19-20,23-34,37-43H,9-18,21-22,35-36H2,1-8H3
• InChIKey: QATGHFFOLKNKHZ-UHFFFAOYSA-N
• XLogP: 20.45
• TPSA: 0.00 Ų
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.22
LogP ≤ 5	20.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylphenyl)-7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene?

The IUPAC name of 2-(4-bromo-3,5-dimethylphenyl)-7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene (CID 145436592) is 2-(4-bromo-3,5-dimethylphenyl)-7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene.

What is the SMILES notation for 2-(4-bromo-3,5-dimethylphenyl)-7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene?

The canonical SMILES for 2-(4-bromo-3,5-dimethylphenyl)-7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc6c(c5)C(C)(C)c5cc(-c7cc(C)c(Br)c(C)c7)ccc5-6)ccc3-4)cc21.

What is the InChIKey of 2-(4-bromo-3,5-dimethylphenyl)-7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene?

The InChIKey is QATGHFFOLKNKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H73Br/c1-9-11-13-15-17-21-35-67(36-22-18-16-14-12-10-2)58-24-20-19-23-52(58)57-34-28-49(43-63(57)67)48-27-32-54-53-30-25-46(39-59(53)65(5,6)61(54)41-48)47-26-31-55-56-33-29-50(42-62(56)66(7,8)60(55)40-47)51-37-44(3)64(68)45(4)38-51/h19-20,23-34,37-43H,9-18,21-22,35-36H2,1-8H3.

What are the key properties of 2-(4-bromo-3,5-dimethylphenyl)-7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene?

2-(4-bromo-3,5-dimethylphenyl)-7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene has a molecular weight of 958.22 g/mol, XLogP of 20.45, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromo-3,5-dimethylphenyl)-7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene is sourced from PubChem (CID 145436592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).