[2-(N-(9,9-dimethylfluoren-2-yl)-3-phenylanilino)phenyl]boronic acid

C33H28BNO2 — CID 156900023

IUPAC[2-(N-(9,9-dimethylfluoren-2-yl)-3-phenylanilino)phenyl]boronic acid
SMILESCC1(C)c2ccccc2-c2ccc(N(c3cccc(-c4ccccc4)c3)c3ccccc3B(O)O)cc21
InChIInChI=1S/C33H28BNO2/c1-33(2)29-16-7-6-15-27(29)28-20-19-26(22-30(28)33)35(32-18-9-8-17-31(32)34(36)37)25-14-10-13-24(21-25)23-11-4-3-5-12-23/h3-22,36-37H,1-2H3
InChIKeyWZOIXGBINLQZHH-UHFFFAOYSA-N
MW481.40 g/mol
LogP6.81
Rot. Bonds5

About [2-(N-(9,9-dimethylfluoren-2-yl)-3-phenylanilino)phenyl]boronic acid

[2-(N-(9,9-dimethylfluoren-2-yl)-3-phenylanilino)phenyl]boronic acid (PubChem CID 156900023) has the molecular formula C33H28BNO2 and a molecular weight of 481.40 g/mol. Its IUPAC name is [2-(N-(9,9-dimethylfluoren-2-yl)-3-phenylanilino)phenyl]boronic acid.

Molecular Properties

Compound Name[2-(N-(9,9-dimethylfluoren-2-yl)-3-phenylanilino)phenyl]boronic acid
PubChem CID156900023
Molecular FormulaC33H28BNO2
Molecular Weight481.40 g/mol
Exact Mass481.22
IUPAC Name[2-(N-(9,9-dimethylfluoren-2-yl)-3-phenylanilino)phenyl]boronic acid
SMILESCC1(C)c2ccccc2-c2ccc(N(c3cccc(-c4ccccc4)c3)c3ccccc3B(O)O)cc21
InChIInChI=1S/C33H28BNO2/c1-33(2)29-16-7-6-15-27(29)28-20-19-26(22-30(28)33)35(32-18-9-8-17-31(32)34(36)37)25-14-10-13-24(21-25)23-11-4-3-5-12-23/h3-22,36-37H,1-2H3
InChIKeyWZOIXGBINLQZHH-UHFFFAOYSA-N
XLogP6.81
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.40
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]boronic acid
CID 156900014
N-[4-[3-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 169230595
N-[2-(9,9-dimethylfluoren-2-yl)-3-phenylphenyl]-9,9-dimethyl-N-(3-phenylphenyl)fluoren-2-amine
CID 170665562
N-[3-(9,9-dimethylfluoren-3-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 138498501
9,9-dimethyl-N-phenyl-N-[2-phenyl-3-(3-phenylphenyl)phenyl]fluoren-2-amine
CID 167293244
[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]boronic acid;ethene
CID 144631341
N-(9,9-dimethylfluoren-2-yl)-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine;N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine;N-phenyl-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-amine
CID 161087354
9,9-dimethyl-N-(2-phenylphenyl)-N-[3-[9-(3-phenylphenyl)fluoren-9-yl]phenyl]fluoren-2-amine
CID 176846292
N,9,9-trimethyl-N-[3-(3-phenylphenyl)phenyl]fluoren-2-amine
CID 166028533
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-[2-phenyl-5-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 164529236
N,N-bis[3-(9,9-dimethylfluoren-2-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine;N,N-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine;N-(2-phenylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 157078177
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-[3-(2-phenylphenyl)-2-(3-phenylphenyl)phenyl]fluoren-2-amine
CID 167285846

Frequently Asked Questions

What is the IUPAC name of [2-(N-(9,9-dimethylfluoren-2-yl)-3-phenylanilino)phenyl]boronic acid?
The IUPAC name of [2-(N-(9,9-dimethylfluoren-2-yl)-3-phenylanilino)phenyl]boronic acid (CID 156900023) is [2-(N-(9,9-dimethylfluoren-2-yl)-3-phenylanilino)phenyl]boronic acid.
What is the SMILES notation for [2-(N-(9,9-dimethylfluoren-2-yl)-3-phenylanilino)phenyl]boronic acid?
The canonical SMILES for [2-(N-(9,9-dimethylfluoren-2-yl)-3-phenylanilino)phenyl]boronic acid is CC1(C)c2ccccc2-c2ccc(N(c3cccc(-c4ccccc4)c3)c3ccccc3B(O)O)cc21.
What is the InChIKey of [2-(N-(9,9-dimethylfluoren-2-yl)-3-phenylanilino)phenyl]boronic acid?
The InChIKey is WZOIXGBINLQZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28BNO2/c1-33(2)29-16-7-6-15-27(29)28-20-19-26(22-30(28)33)35(32-18-9-8-17-31(32)34(36)37)25-14-10-13-24(21-25)23-11-4-3-5-12-23/h3-22,36-37H,1-2H3.
What are the key properties of [2-(N-(9,9-dimethylfluoren-2-yl)-3-phenylanilino)phenyl]boronic acid?
[2-(N-(9,9-dimethylfluoren-2-yl)-3-phenylanilino)phenyl]boronic acid has a molecular weight of 481.40 g/mol, XLogP of 6.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-(9,9-dimethylfluoren-2-yl)-3-phenylanilino)phenyl]boronic acid is sourced from PubChem (CID 156900023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).