4-[7-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]-9,9-dipropylfluoren-2-yl]aniline

C59H71NO2 — CID 175023471

About 4-[7-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]-9,9-dipropylfluoren-2-yl]aniline

4-[7-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]-9,9-dipropylfluoren-2-yl]aniline (PubChem CID 175023471) has the molecular formula C59H71NO2 and a molecular weight of 826.22 g/mol. Its IUPAC name is 4-[7-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]-9,9-dipropylfluoren-2-yl]aniline.

Molecular Properties

• Compound Name: 4-[7-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]-9,9-dipropylfluoren-2-yl]aniline
• PubChem CID: 175023471
• Molecular Formula: C59H71NO2
• Molecular Weight: 826.22 g/mol
• Exact Mass: 825.55
• IUPAC Name: 4-[7-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]-9,9-dipropylfluoren-2-yl]aniline
• SMILES: CCCCC(CC)COc1ccc(-c2cc(-c3ccc(OCC(CC)CCCC)cc3)cc(-c3ccc4c(c3)C(CCC)(CCC)c3cc(-c5ccc(N)cc5)ccc3-4)c2)cc1
• InChI: InChI=1S/C59H71NO2/c1-7-13-15-42(11-5)40-61-53-27-19-45(20-28-53)49-35-50(46-21-29-54(30-22-46)62-41-43(12-6)16-14-8-2)37-51(36-49)48-24-32-56-55-31-23-47(44-17-25-52(60)26-18-44)38-57(55)59(33-9-3,34-10-4)58(56)39-48/h17-32,35-39,42-43H,7-16,33-34,40-41,60H2,1-6H3
• InChIKey: XOPFTZLRCLTICU-UHFFFAOYSA-N
• XLogP: 16.99
• TPSA: 44.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 22
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.22
LogP ≤ 5	16.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]-9,9-dipropylfluoren-2-yl]aniline?

The IUPAC name of 4-[7-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]-9,9-dipropylfluoren-2-yl]aniline (CID 175023471) is 4-[7-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]-9,9-dipropylfluoren-2-yl]aniline.

What is the SMILES notation for 4-[7-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]-9,9-dipropylfluoren-2-yl]aniline?

The canonical SMILES for 4-[7-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]-9,9-dipropylfluoren-2-yl]aniline is CCCCC(CC)COc1ccc(-c2cc(-c3ccc(OCC(CC)CCCC)cc3)cc(-c3ccc4c(c3)C(CCC)(CCC)c3cc(-c5ccc(N)cc5)ccc3-4)c2)cc1.

What is the InChIKey of 4-[7-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]-9,9-dipropylfluoren-2-yl]aniline?

The InChIKey is XOPFTZLRCLTICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H71NO2/c1-7-13-15-42(11-5)40-61-53-27-19-45(20-28-53)49-35-50(46-21-29-54(30-22-46)62-41-43(12-6)16-14-8-2)37-51(36-49)48-24-32-56-55-31-23-47(44-17-25-52(60)26-18-44)38-57(55)59(33-9-3,34-10-4)58(56)39-48/h17-32,35-39,42-43H,7-16,33-34,40-41,60H2,1-6H3.

What are the key properties of 4-[7-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]-9,9-dipropylfluoren-2-yl]aniline?

4-[7-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]-9,9-dipropylfluoren-2-yl]aniline has a molecular weight of 826.22 g/mol, XLogP of 16.99, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]-9,9-dipropylfluoren-2-yl]aniline is sourced from PubChem (CID 175023471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).