7-butan-2-yl-N-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-9,9-dioctyl-N-phenylfluoren-2-amine

C80H103N — CID 126629992

About 7-butan-2-yl-N-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-9,9-dioctyl-N-phenylfluoren-2-amine

7-butan-2-yl-N-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-9,9-dioctyl-N-phenylfluoren-2-amine (PubChem CID 126629992) has the molecular formula C80H103N and a molecular weight of 1078.71 g/mol. Its IUPAC name is 7-butan-2-yl-N-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-9,9-dioctyl-N-phenylfluoren-2-amine.

Molecular Properties

• Compound Name: 7-butan-2-yl-N-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-9,9-dioctyl-N-phenylfluoren-2-amine
• PubChem CID: 126629992
• Molecular Formula: C80H103N
• Molecular Weight: 1078.71 g/mol
• Exact Mass: 1077.81
• IUPAC Name: 7-butan-2-yl-N-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-9,9-dioctyl-N-phenylfluoren-2-amine
• SMILES: CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc(N(c4ccccc4)c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(C(C)CC)ccc4-5)cc3)cc21
• InChI: InChI=1S/C80H103N/c1-7-12-16-20-24-34-54-79(55-35-25-21-17-13-8-2)76-59-66(63-38-30-28-31-39-63)45-51-72(76)73-52-46-67(60-77(73)79)64-42-47-69(48-43-64)81(68-40-32-29-33-41-68)70-49-53-74-71-50-44-65(62(6)11-5)58-75(71)80(78(74)61-70,56-36-26-22-18-14-9-3)57-37-27-23-19-15-10-4/h28-33,38-53,58-62H,7-27,34-37,54-57H2,1-6H3
• InChIKey: FXYBKHQUVLESCF-UHFFFAOYSA-N
• XLogP: 25.54
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 35
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1078.71
LogP ≤ 5	25.54
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 7-butan-2-yl-N-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-9,9-dioctyl-N-phenylfluoren-2-amine?

The IUPAC name of 7-butan-2-yl-N-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-9,9-dioctyl-N-phenylfluoren-2-amine (CID 126629992) is 7-butan-2-yl-N-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-9,9-dioctyl-N-phenylfluoren-2-amine.

What is the SMILES notation for 7-butan-2-yl-N-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-9,9-dioctyl-N-phenylfluoren-2-amine?

The canonical SMILES for 7-butan-2-yl-N-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-9,9-dioctyl-N-phenylfluoren-2-amine is CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc(N(c4ccccc4)c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(C(C)CC)ccc4-5)cc3)cc21.

What is the InChIKey of 7-butan-2-yl-N-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-9,9-dioctyl-N-phenylfluoren-2-amine?

The InChIKey is FXYBKHQUVLESCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H103N/c1-7-12-16-20-24-34-54-79(55-35-25-21-17-13-8-2)76-59-66(63-38-30-28-31-39-63)45-51-72(76)73-52-46-67(60-77(73)79)64-42-47-69(48-43-64)81(68-40-32-29-33-41-68)70-49-53-74-71-50-44-65(62(6)11-5)58-75(71)80(78(74)61-70,56-36-26-22-18-14-9-3)57-37-27-23-19-15-10-4/h28-33,38-53,58-62H,7-27,34-37,54-57H2,1-6H3.

What are the key properties of 7-butan-2-yl-N-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-9,9-dioctyl-N-phenylfluoren-2-amine?

7-butan-2-yl-N-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-9,9-dioctyl-N-phenylfluoren-2-amine has a molecular weight of 1078.71 g/mol, XLogP of 25.54, 35 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 7-butan-2-yl-N-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-9,9-dioctyl-N-phenylfluoren-2-amine is sourced from PubChem (CID 126629992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).