[4-(N-(9,9-diphenylfluoren-2-yl)anilino)phenyl]boronic acid

C37H28BNO2 — CID 123393437

IUPAC[4-(N-(9,9-diphenylfluoren-2-yl)anilino)phenyl]boronic acid
SMILESOB(O)c1ccc(N(c2ccccc2)c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2ccccc2-3)cc1
InChIInChI=1S/C37H28BNO2/c40-38(41)29-20-22-31(23-21-29)39(30-16-8-3-9-17-30)32-24-25-34-33-18-10-11-19-35(33)37(36(34)26-32,27-12-4-1-5-13-27)28-14-6-2-7-15-28/h1-26,40-41H
InChIKeyFCSSZKNNFJPNNQ-UHFFFAOYSA-N
MW529.45 g/mol
LogP7.20
Rot. Bonds6

About [4-(N-(9,9-diphenylfluoren-2-yl)anilino)phenyl]boronic acid

[4-(N-(9,9-diphenylfluoren-2-yl)anilino)phenyl]boronic acid (PubChem CID 123393437) has the molecular formula C37H28BNO2 and a molecular weight of 529.45 g/mol. Its IUPAC name is [4-(N-(9,9-diphenylfluoren-2-yl)anilino)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(N-(9,9-diphenylfluoren-2-yl)anilino)phenyl]boronic acid
PubChem CID123393437
Molecular FormulaC37H28BNO2
Molecular Weight529.45 g/mol
Exact Mass529.22
IUPAC Name[4-(N-(9,9-diphenylfluoren-2-yl)anilino)phenyl]boronic acid
SMILESOB(O)c1ccc(N(c2ccccc2)c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2ccccc2-3)cc1
InChIInChI=1S/C37H28BNO2/c40-38(41)29-20-22-31(23-21-29)39(30-16-8-3-9-17-30)32-24-25-34-33-18-10-11-19-35(33)37(36(34)26-32,27-12-4-1-5-13-27)28-14-6-2-7-15-28/h1-26,40-41H
InChIKeyFCSSZKNNFJPNNQ-UHFFFAOYSA-N
XLogP7.20
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.45
LogP ≤ 57.20
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

1-N,3-N,5-N-tris(9,9-diphenylfluoren-2-yl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 132601190
N,9,9-triphenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 86198899
N-(4-chlorophenyl)-N,9,9-triphenylfluoren-2-amine
CID 139762369
9,9-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 121464320
N-(9,9-diphenylfluoren-2-yl)-9,9-diphenyl-N-[4-(2-phenylphenyl)phenyl]fluoren-2-amine
CID 118298160
[7-(N-(9,9-diphenylfluoren-2-yl)anilino)-9,9-diphenylfluoren-2-yl]methanol
CID 139983986
4-[bis(9,9-diphenylfluoren-2-yl)amino]benzoic acid
CID 139978935
5-bromo-1-N,3-N-bis(9,9-diphenylfluoren-2-yl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 88867924
6-N,16-N-bis(9,9-diphenylfluoren-2-yl)-6-N,16-N-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,16-diamine
CID 166033580
N-(9,9-diphenylfluoren-2-yl)-N-phenylspiro[benzo[b]fluorene-11,9'-fluorene]-2-amine
CID 134193981
N-(4-methylphenyl)-9,9-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]fluoren-2-amine
CID 121381203
7-[7-[9,9-diphenyl-7-(N-phenylanilino)fluoren-2-yl]-9,9-diphenylfluoren-2-yl]-N,N,9,9-tetraphenylfluoren-2-amine
CID 101429725

Frequently Asked Questions

What is the IUPAC name of [4-(N-(9,9-diphenylfluoren-2-yl)anilino)phenyl]boronic acid?
The IUPAC name of [4-(N-(9,9-diphenylfluoren-2-yl)anilino)phenyl]boronic acid (CID 123393437) is [4-(N-(9,9-diphenylfluoren-2-yl)anilino)phenyl]boronic acid.
What is the SMILES notation for [4-(N-(9,9-diphenylfluoren-2-yl)anilino)phenyl]boronic acid?
The canonical SMILES for [4-(N-(9,9-diphenylfluoren-2-yl)anilino)phenyl]boronic acid is OB(O)c1ccc(N(c2ccccc2)c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2ccccc2-3)cc1.
What is the InChIKey of [4-(N-(9,9-diphenylfluoren-2-yl)anilino)phenyl]boronic acid?
The InChIKey is FCSSZKNNFJPNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28BNO2/c40-38(41)29-20-22-31(23-21-29)39(30-16-8-3-9-17-30)32-24-25-34-33-18-10-11-19-35(33)37(36(34)26-32,27-12-4-1-5-13-27)28-14-6-2-7-15-28/h1-26,40-41H.
What are the key properties of [4-(N-(9,9-diphenylfluoren-2-yl)anilino)phenyl]boronic acid?
[4-(N-(9,9-diphenylfluoren-2-yl)anilino)phenyl]boronic acid has a molecular weight of 529.45 g/mol, XLogP of 7.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-(9,9-diphenylfluoren-2-yl)anilino)phenyl]boronic acid is sourced from PubChem (CID 123393437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).