3-[(9,9-dimethylfluoren-2-yl)-(2-phenylphenyl)methyl]-5-[2-(2,6-diphenylphenyl)phenyl]-N,N-diphenylaniline

C70H53N — CID 177286677

About 3-[(9,9-dimethylfluoren-2-yl)-(2-phenylphenyl)methyl]-5-[2-(2,6-diphenylphenyl)phenyl]-N,N-diphenylaniline

3-[(9,9-dimethylfluoren-2-yl)-(2-phenylphenyl)methyl]-5-[2-(2,6-diphenylphenyl)phenyl]-N,N-diphenylaniline (PubChem CID 177286677) has the molecular formula C70H53N and a molecular weight of 908.20 g/mol. Its IUPAC name is 3-[(9,9-dimethylfluoren-2-yl)-(2-phenylphenyl)methyl]-5-[2-(2,6-diphenylphenyl)phenyl]-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 3-[(9,9-dimethylfluoren-2-yl)-(2-phenylphenyl)methyl]-5-[2-(2,6-diphenylphenyl)phenyl]-N,N-diphenylaniline
• PubChem CID: 177286677
• Molecular Formula: C70H53N
• Molecular Weight: 908.20 g/mol
• Exact Mass: 907.42
• IUPAC Name: 3-[(9,9-dimethylfluoren-2-yl)-(2-phenylphenyl)methyl]-5-[2-(2,6-diphenylphenyl)phenyl]-N,N-diphenylaniline
• SMILES: CC1(C)c2ccccc2-c2ccc(C(c3cc(-c4ccccc4-c4c(-c5ccccc5)cccc4-c4ccccc4)cc(N(c4ccccc4)c4ccccc4)c3)c3ccccc3-c3ccccc3)cc21
• InChI: InChI=1S/C70H53N/c1-70(2)66-42-23-22-37-62(66)63-44-43-52(48-67(63)70)68(64-38-20-18-35-58(64)49-25-8-3-9-26-49)54-45-53(46-57(47-54)71(55-31-14-6-15-32-55)56-33-16-7-17-34-56)59-36-19-21-39-65(59)69-60(50-27-10-4-11-28-50)40-24-41-61(69)51-29-12-5-13-30-51/h3-48,68H,1-2H3
• InChIKey: UVNKAEDPGYCCNR-UHFFFAOYSA-N
• XLogP: 18.98
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.20
LogP ≤ 5	18.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(9,9-dimethylfluoren-2-yl)-(2-phenylphenyl)methyl]-5-[2-(2,6-diphenylphenyl)phenyl]-N,N-diphenylaniline?

The IUPAC name of 3-[(9,9-dimethylfluoren-2-yl)-(2-phenylphenyl)methyl]-5-[2-(2,6-diphenylphenyl)phenyl]-N,N-diphenylaniline (CID 177286677) is 3-[(9,9-dimethylfluoren-2-yl)-(2-phenylphenyl)methyl]-5-[2-(2,6-diphenylphenyl)phenyl]-N,N-diphenylaniline.

What is the SMILES notation for 3-[(9,9-dimethylfluoren-2-yl)-(2-phenylphenyl)methyl]-5-[2-(2,6-diphenylphenyl)phenyl]-N,N-diphenylaniline?

The canonical SMILES for 3-[(9,9-dimethylfluoren-2-yl)-(2-phenylphenyl)methyl]-5-[2-(2,6-diphenylphenyl)phenyl]-N,N-diphenylaniline is CC1(C)c2ccccc2-c2ccc(C(c3cc(-c4ccccc4-c4c(-c5ccccc5)cccc4-c4ccccc4)cc(N(c4ccccc4)c4ccccc4)c3)c3ccccc3-c3ccccc3)cc21.

What is the InChIKey of 3-[(9,9-dimethylfluoren-2-yl)-(2-phenylphenyl)methyl]-5-[2-(2,6-diphenylphenyl)phenyl]-N,N-diphenylaniline?

The InChIKey is UVNKAEDPGYCCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H53N/c1-70(2)66-42-23-22-37-62(66)63-44-43-52(48-67(63)70)68(64-38-20-18-35-58(64)49-25-8-3-9-26-49)54-45-53(46-57(47-54)71(55-31-14-6-15-32-55)56-33-16-7-17-34-56)59-36-19-21-39-65(59)69-60(50-27-10-4-11-28-50)40-24-41-61(69)51-29-12-5-13-30-51/h3-48,68H,1-2H3.

What are the key properties of 3-[(9,9-dimethylfluoren-2-yl)-(2-phenylphenyl)methyl]-5-[2-(2,6-diphenylphenyl)phenyl]-N,N-diphenylaniline?

3-[(9,9-dimethylfluoren-2-yl)-(2-phenylphenyl)methyl]-5-[2-(2,6-diphenylphenyl)phenyl]-N,N-diphenylaniline has a molecular weight of 908.20 g/mol, XLogP of 18.98, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(9,9-dimethylfluoren-2-yl)-(2-phenylphenyl)methyl]-5-[2-(2,6-diphenylphenyl)phenyl]-N,N-diphenylaniline is sourced from PubChem (CID 177286677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).