N,3-diphenyl-N-[3-[9-phenyl-9-(2-phenylethynyl)fluoren-2-yl]phenyl]aniline

C51H35N — CID 167217938

About N,3-diphenyl-N-[3-[9-phenyl-9-(2-phenylethynyl)fluoren-2-yl]phenyl]aniline

N,3-diphenyl-N-[3-[9-phenyl-9-(2-phenylethynyl)fluoren-2-yl]phenyl]aniline (PubChem CID 167217938) has the molecular formula C51H35N and a molecular weight of 661.85 g/mol. Its IUPAC name is N,3-diphenyl-N-[3-[9-phenyl-9-(2-phenylethynyl)fluoren-2-yl]phenyl]aniline.

Molecular Properties

• Compound Name: N,3-diphenyl-N-[3-[9-phenyl-9-(2-phenylethynyl)fluoren-2-yl]phenyl]aniline
• PubChem CID: 167217938
• Molecular Formula: C51H35N
• Molecular Weight: 661.85 g/mol
• Exact Mass: 661.28
• IUPAC Name: N,3-diphenyl-N-[3-[9-phenyl-9-(2-phenylethynyl)fluoren-2-yl]phenyl]aniline
• SMILES: C(#CC1(c2ccccc2)c2ccccc2-c2ccc(-c3cccc(N(c4ccccc4)c4cccc(-c5ccccc5)c4)c3)cc21)c1ccccc1
• InChI: InChI=1S/C51H35N/c1-5-17-38(18-6-1)33-34-51(43-23-9-3-10-24-43)49-30-14-13-29-47(49)48-32-31-42(37-50(48)51)41-22-16-28-46(36-41)52(44-25-11-4-12-26-44)45-27-15-21-40(35-45)39-19-7-2-8-20-39/h1-32,35-37H
• InChIKey: CWZCFJPFCOHPHY-UHFFFAOYSA-N
• XLogP: 12.86
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.85
LogP ≤ 5	12.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,3-diphenyl-N-[3-[9-phenyl-9-(2-phenylethynyl)fluoren-2-yl]phenyl]aniline?

The IUPAC name of N,3-diphenyl-N-[3-[9-phenyl-9-(2-phenylethynyl)fluoren-2-yl]phenyl]aniline (CID 167217938) is N,3-diphenyl-N-[3-[9-phenyl-9-(2-phenylethynyl)fluoren-2-yl]phenyl]aniline.

What is the SMILES notation for N,3-diphenyl-N-[3-[9-phenyl-9-(2-phenylethynyl)fluoren-2-yl]phenyl]aniline?

The canonical SMILES for N,3-diphenyl-N-[3-[9-phenyl-9-(2-phenylethynyl)fluoren-2-yl]phenyl]aniline is C(#CC1(c2ccccc2)c2ccccc2-c2ccc(-c3cccc(N(c4ccccc4)c4cccc(-c5ccccc5)c4)c3)cc21)c1ccccc1.

What is the InChIKey of N,3-diphenyl-N-[3-[9-phenyl-9-(2-phenylethynyl)fluoren-2-yl]phenyl]aniline?

The InChIKey is CWZCFJPFCOHPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H35N/c1-5-17-38(18-6-1)33-34-51(43-23-9-3-10-24-43)49-30-14-13-29-47(49)48-32-31-42(37-50(48)51)41-22-16-28-46(36-41)52(44-25-11-4-12-26-44)45-27-15-21-40(35-45)39-19-7-2-8-20-39/h1-32,35-37H.

What are the key properties of N,3-diphenyl-N-[3-[9-phenyl-9-(2-phenylethynyl)fluoren-2-yl]phenyl]aniline?

N,3-diphenyl-N-[3-[9-phenyl-9-(2-phenylethynyl)fluoren-2-yl]phenyl]aniline has a molecular weight of 661.85 g/mol, XLogP of 12.86, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N,3-diphenyl-N-[3-[9-phenyl-9-(2-phenylethynyl)fluoren-2-yl]phenyl]aniline is sourced from PubChem (CID 167217938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).