[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenoxy]boronic acid

C27H24BNO3 — CID 142737900

IUPAC[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenoxy]boronic acid
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(OB(O)O)cc3)cc21
InChIInChI=1S/C27H24BNO3/c1-27(2)25-11-7-6-10-23(25)24-17-14-21(18-26(24)27)29(19-8-4-3-5-9-19)20-12-15-22(16-13-20)32-28(30)31/h3-18,30-31H,1-2H3
InChIKeyIDMXJSODQFLZLB-UHFFFAOYSA-N
MW421.31 g/mol
LogP5.81
Rot. Bonds5

About [4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenoxy]boronic acid

[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenoxy]boronic acid (PubChem CID 142737900) has the molecular formula C27H24BNO3 and a molecular weight of 421.31 g/mol. Its IUPAC name is [4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenoxy]boronic acid.

Molecular Properties

Compound Name[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenoxy]boronic acid
PubChem CID142737900
Molecular FormulaC27H24BNO3
Molecular Weight421.31 g/mol
Exact Mass421.18
IUPAC Name[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenoxy]boronic acid
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(OB(O)O)cc3)cc21
InChIInChI=1S/C27H24BNO3/c1-27(2)25-11-7-6-10-23(25)24-17-14-21(18-26(24)27)29(19-8-4-3-5-9-19)20-12-15-22(16-13-20)32-28(30)31/h3-18,30-31H,1-2H3
InChIKeyIDMXJSODQFLZLB-UHFFFAOYSA-N
XLogP5.81
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.31
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis(4-methoxyphenyl)-9,9-dimethylfluoren-2-amine
CID 20734434
4-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N-diphenyl-4-N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 59025126
N-[4-[2-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 121298487
2-N,2-N',7-N,7-N'-tetrakis(9,9-dimethylfluoren-2-yl)-2-N,2-N',7-N,7-N'-tetrakis(4-phenoxyphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
CID 153431611
4-N,4-N-bis(9,9-dimethylfluoren-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 23561786
N-(9,9-dimethylfluoren-2-yl)-N-phenyl-5,5'-spirobi[benzo[b][1]benzogermole]-3-amine
CID 166025148
N-(9,9-dimethylfluoren-2-yl)-11,11-dimethyl-N-phenylbenzo[b]fluoren-7-amine
CID 156554324
2-N,2-N',7-N,7-N'-tetrakis(9,9-dimethylfluoren-2-yl)-2-N,2-N',7-N,7-N'-tetrakis(4-methoxyphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
CID 134516059
N-[4-[2,5-diphenyl-4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 176611399
[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]boronic acid;ethene
CID 144631341
9,9-dimethyl-N,N-bis(4-methylphenyl)fluoren-2-amine
CID 11111910
2-N-(9,9-dimethylfluoren-2-yl)-2-N-[4-(N-(3-methoxyphenyl)anilino)phenyl]-6-N,6-N-diphenylnaphthalene-2,6-diamine
CID 163509487

Frequently Asked Questions

What is the IUPAC name of [4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenoxy]boronic acid?
The IUPAC name of [4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenoxy]boronic acid (CID 142737900) is [4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenoxy]boronic acid.
What is the SMILES notation for [4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenoxy]boronic acid?
The canonical SMILES for [4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenoxy]boronic acid is CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(OB(O)O)cc3)cc21.
What is the InChIKey of [4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenoxy]boronic acid?
The InChIKey is IDMXJSODQFLZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BNO3/c1-27(2)25-11-7-6-10-23(25)24-17-14-21(18-26(24)27)29(19-8-4-3-5-9-19)20-12-15-22(16-13-20)32-28(30)31/h3-18,30-31H,1-2H3.
What are the key properties of [4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenoxy]boronic acid?
[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenoxy]boronic acid has a molecular weight of 421.31 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenoxy]boronic acid is sourced from PubChem (CID 142737900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).