N-[4-[7-[4-[N-(4-butan-2-ylphenyl)-4-(9,9-dihexyl-7-phenylfluoren-2-yl)anilino]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]-N-[4-(4-ethenylphenoxy)phenyl]-4-methylaniline

C105H112N2O — CID 88559551

About N-[4-[7-[4-[N-(4-butan-2-ylphenyl)-4-(9,9-dihexyl-7-phenylfluoren-2-yl)anilino]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]-N-[4-(4-ethenylphenoxy)phenyl]-4-methylaniline

N-[4-[7-[4-[N-(4-butan-2-ylphenyl)-4-(9,9-dihexyl-7-phenylfluoren-2-yl)anilino]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]-N-[4-(4-ethenylphenoxy)phenyl]-4-methylaniline (PubChem CID 88559551) has the molecular formula C105H112N2O and a molecular weight of 1418.06 g/mol. Its IUPAC name is N-[4-[7-[4-[N-(4-butan-2-ylphenyl)-4-(9,9-dihexyl-7-phenylfluoren-2-yl)anilino]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]-N-[4-(4-ethenylphenoxy)phenyl]-4-methylaniline.

Molecular Properties

• Compound Name: N-[4-[7-[4-[N-(4-butan-2-ylphenyl)-4-(9,9-dihexyl-7-phenylfluoren-2-yl)anilino]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]-N-[4-(4-ethenylphenoxy)phenyl]-4-methylaniline
• PubChem CID: 88559551
• Molecular Formula: C105H112N2O
• Molecular Weight: 1418.06 g/mol
• Exact Mass: 1416.88
• IUPAC Name: N-[4-[7-[4-[N-(4-butan-2-ylphenyl)-4-(9,9-dihexyl-7-phenylfluoren-2-yl)anilino]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]-N-[4-(4-ethenylphenoxy)phenyl]-4-methylaniline
• SMILES: C=Cc1ccc(Oc2ccc(N(c3ccc(C)cc3)c3ccc(-c4ccc5c(c4)C(CCCCCC)(CCCCCC)c4cc(-c6ccc(N(c7ccc(-c8ccc9c(c8)C(CCCCCC)(CCCCCC)c8cc(-c%10ccccc%10)ccc8-9)cc7)c7ccc(C(C)CC)cc7)cc6)ccc4-5)cc3)cc2)cc1
• InChI: InChI=1S/C105H112N2O/c1-9-15-19-26-68-104(69-27-20-16-10-2)100-72-84(80-30-24-23-25-31-80)44-64-96(100)97-65-45-85(73-101(97)104)82-40-54-91(55-41-82)107(89-50-36-79(37-51-89)77(8)13-5)92-56-42-83(43-57-92)87-47-67-99-98-66-46-86(74-102(98)105(103(99)75-87,70-28-21-17-11-3)71-29-22-18-12-4)81-38-52-90(53-39-81)106(88-48-32-76(7)33-49-88)93-58-62-95(63-59-93)108-94-60-34-78(14-6)35-61-94/h14,23-25,30-67,72-75,77H,6,9-13,15-22,26-29,68-71H2,1-5,7-8H3
• InChIKey: PNARWTJARCAVSK-UHFFFAOYSA-N
• XLogP: 31.97
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 35
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1418.06
LogP ≤ 5	31.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-[4-[N-(4-butan-2-ylphenyl)-4-(9,9-dihexyl-7-phenylfluoren-2-yl)anilino]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]-N-[4-(4-ethenylphenoxy)phenyl]-4-methylaniline?

The IUPAC name of N-[4-[7-[4-[N-(4-butan-2-ylphenyl)-4-(9,9-dihexyl-7-phenylfluoren-2-yl)anilino]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]-N-[4-(4-ethenylphenoxy)phenyl]-4-methylaniline (CID 88559551) is N-[4-[7-[4-[N-(4-butan-2-ylphenyl)-4-(9,9-dihexyl-7-phenylfluoren-2-yl)anilino]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]-N-[4-(4-ethenylphenoxy)phenyl]-4-methylaniline.

What is the SMILES notation for N-[4-[7-[4-[N-(4-butan-2-ylphenyl)-4-(9,9-dihexyl-7-phenylfluoren-2-yl)anilino]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]-N-[4-(4-ethenylphenoxy)phenyl]-4-methylaniline?

The canonical SMILES for N-[4-[7-[4-[N-(4-butan-2-ylphenyl)-4-(9,9-dihexyl-7-phenylfluoren-2-yl)anilino]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]-N-[4-(4-ethenylphenoxy)phenyl]-4-methylaniline is C=Cc1ccc(Oc2ccc(N(c3ccc(C)cc3)c3ccc(-c4ccc5c(c4)C(CCCCCC)(CCCCCC)c4cc(-c6ccc(N(c7ccc(-c8ccc9c(c8)C(CCCCCC)(CCCCCC)c8cc(-c%10ccccc%10)ccc8-9)cc7)c7ccc(C(C)CC)cc7)cc6)ccc4-5)cc3)cc2)cc1.

What is the InChIKey of N-[4-[7-[4-[N-(4-butan-2-ylphenyl)-4-(9,9-dihexyl-7-phenylfluoren-2-yl)anilino]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]-N-[4-(4-ethenylphenoxy)phenyl]-4-methylaniline?

The InChIKey is PNARWTJARCAVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H112N2O/c1-9-15-19-26-68-104(69-27-20-16-10-2)100-72-84(80-30-24-23-25-31-80)44-64-96(100)97-65-45-85(73-101(97)104)82-40-54-91(55-41-82)107(89-50-36-79(37-51-89)77(8)13-5)92-56-42-83(43-57-92)87-47-67-99-98-66-46-86(74-102(98)105(103(99)75-87,70-28-21-17-11-3)71-29-22-18-12-4)81-38-52-90(53-39-81)106(88-48-32-76(7)33-49-88)93-58-62-95(63-59-93)108-94-60-34-78(14-6)35-61-94/h14,23-25,30-67,72-75,77H,6,9-13,15-22,26-29,68-71H2,1-5,7-8H3.

What are the key properties of N-[4-[7-[4-[N-(4-butan-2-ylphenyl)-4-(9,9-dihexyl-7-phenylfluoren-2-yl)anilino]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]-N-[4-(4-ethenylphenoxy)phenyl]-4-methylaniline?

N-[4-[7-[4-[N-(4-butan-2-ylphenyl)-4-(9,9-dihexyl-7-phenylfluoren-2-yl)anilino]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]-N-[4-(4-ethenylphenoxy)phenyl]-4-methylaniline has a molecular weight of 1418.06 g/mol, XLogP of 31.97, 35 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[7-[4-[N-(4-butan-2-ylphenyl)-4-(9,9-dihexyl-7-phenylfluoren-2-yl)anilino]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]-N-[4-(4-ethenylphenoxy)phenyl]-4-methylaniline is sourced from PubChem (CID 88559551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).