[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid

C29H28BNO2 — CID 67039823

IUPAC[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid
SMILESCCC1(CC)c2cc(B(O)O)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C29H28BNO2/c1-3-29(4-2)27-19-21(30(32)33)15-17-25(27)26-18-16-24(20-28(26)29)31(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-20,32-33H,3-4H2,1-2H3
InChIKeyCZWRLWYRHUOFEB-UHFFFAOYSA-N
MW433.36 g/mol
LogP5.92
Rot. Bonds6

About [9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid

[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid (PubChem CID 67039823) has the molecular formula C29H28BNO2 and a molecular weight of 433.36 g/mol. Its IUPAC name is [9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid.

Molecular Properties

Compound Name[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid
PubChem CID67039823
Molecular FormulaC29H28BNO2
Molecular Weight433.36 g/mol
Exact Mass433.22
IUPAC Name[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid
SMILESCCC1(CC)c2cc(B(O)O)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C29H28BNO2/c1-3-29(4-2)27-19-21(30(32)33)15-17-25(27)26-18-16-24(20-28(26)29)31(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-20,32-33H,3-4H2,1-2H3
InChIKeyCZWRLWYRHUOFEB-UHFFFAOYSA-N
XLogP5.92
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.36
LogP ≤ 55.92
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

[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid
CID 91666305
[9,9-dioctyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid
CID 86228244
2-N,2-N,7-N-tris(9,9-diethylfluoren-2-yl)-9,9-diethyl-7-N-phenylfluorene-2,7-diamine
CID 23561815
7-bromo-9,9-diethyl-N,N-diphenylfluoren-2-amine
CID 18694816
2-N',2-N',7-N',7-N'-tetrakis(9,9-diethylfluoren-2-yl)-2-N,2-N,7-N,7-N-tetraphenyl-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
CID 121276321
7-[(E)-2-[7-[(E)-2-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]ethenyl]-9,9-diethylfluoren-2-yl]ethenyl]-9,9-diethyl-N,N-diphenylfluoren-2-amine
CID 101497253
bis(9,9-diethylfluoren-2-yl)borinic acid
CID 140671655
N-(9,9-diethylfluoren-2-yl)-11,11-diethyl-N-phenylbenzo[b]fluoren-3-amine
CID 177080014
[4-(N-(9,9-diphenylfluoren-2-yl)anilino)phenyl]boronic acid
CID 123393437
N,N-bis(3,4-dimethylphenyl)-9,9-diethylfluoren-2-amine
CID 20685715
1-[4-[9,9-diethyl-7-(N-phenylanilino)fluorene-2-carbonyl]phenyl]-2-methylpropan-1-one
CID 58738315
7-[7-[9,9-diethyl-7-(4-methyl-N-(4-methylphenyl)anilino)fluoren-2-yl]-9,9-diethylfluoren-2-yl]-9,9-diethyl-N,N-bis(4-methylphenyl)fluoren-2-amine
CID 118424877

Frequently Asked Questions

What is the IUPAC name of [9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid?
The IUPAC name of [9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid (CID 67039823) is [9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid.
What is the SMILES notation for [9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid?
The canonical SMILES for [9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid is CCC1(CC)c2cc(B(O)O)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21.
What is the InChIKey of [9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid?
The InChIKey is CZWRLWYRHUOFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BNO2/c1-3-29(4-2)27-19-21(30(32)33)15-17-25(27)26-18-16-24(20-28(26)29)31(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-20,32-33H,3-4H2,1-2H3.
What are the key properties of [9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid?
[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid has a molecular weight of 433.36 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid is sourced from PubChem (CID 67039823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).