[4-[2-[cyclohexa-2,4-dien-1-yl-(9,9-dimethylfluoren-2-yl)amino]phenyl]phenyl]boronic acid

C33H30BNO2 — CID 144844294

IUPAC[4-[2-[cyclohexa-2,4-dien-1-yl-(9,9-dimethylfluoren-2-yl)amino]phenyl]phenyl]boronic acid
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccccc3-c3ccc(B(O)O)cc3)C3C=CC=CC3)cc21
InChIInChI=1S/C33H30BNO2/c1-33(2)30-14-8-6-13-28(30)29-21-20-26(22-31(29)33)35(25-10-4-3-5-11-25)32-15-9-7-12-27(32)23-16-18-24(19-17-23)34(36)37/h3-10,12-22,25,36-37H,11H2,1-2H3
InChIKeyIVGBTLLPJUHXPI-UHFFFAOYSA-N
MW483.42 g/mol
LogP6.36
Rot. Bonds5

About [4-[2-[cyclohexa-2,4-dien-1-yl-(9,9-dimethylfluoren-2-yl)amino]phenyl]phenyl]boronic acid

[4-[2-[cyclohexa-2,4-dien-1-yl-(9,9-dimethylfluoren-2-yl)amino]phenyl]phenyl]boronic acid (PubChem CID 144844294) has the molecular formula C33H30BNO2 and a molecular weight of 483.42 g/mol. Its IUPAC name is [4-[2-[cyclohexa-2,4-dien-1-yl-(9,9-dimethylfluoren-2-yl)amino]phenyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[2-[cyclohexa-2,4-dien-1-yl-(9,9-dimethylfluoren-2-yl)amino]phenyl]phenyl]boronic acid
PubChem CID144844294
Molecular FormulaC33H30BNO2
Molecular Weight483.42 g/mol
Exact Mass483.24
IUPAC Name[4-[2-[cyclohexa-2,4-dien-1-yl-(9,9-dimethylfluoren-2-yl)amino]phenyl]phenyl]boronic acid
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccccc3-c3ccc(B(O)O)cc3)C3C=CC=CC3)cc21
InChIInChI=1S/C33H30BNO2/c1-33(2)30-14-8-6-13-28(30)29-21-20-26(22-31(29)33)35(25-10-4-3-5-11-25)32-15-9-7-12-27(32)23-16-18-24(19-17-23)34(36)37/h3-10,12-22,25,36-37H,11H2,1-2H3
InChIKeyIVGBTLLPJUHXPI-UHFFFAOYSA-N
XLogP6.36
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.42
LogP ≤ 56.36
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

[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]boronic acid;ethene
CID 144631341
N-[9-(5-cyclohexa-2,4-dien-1-yl-2-phenylphenyl)-9-phenylfluoren-2-yl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine
CID 154957217
[4-(9,9-dimethylfluoren-2-yl)phenyl]boronic acid
CID 59691054
N-cyclohexa-2,4-dien-1-yl-N-[4-(26,26-dimethyl-8-azanonacyclo[17.16.3.02,7.08,36.09,14.015,38.020,25.027,32.033,37]octatriaconta-1(36),2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31,33(37),34-octadecaen-17-yl)phenyl]-2,4-diphenylaniline
CID 170123652
[2-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]boronic acid
CID 156900014
9,9-dimethyl-N,N-bis(2-phenylphenyl)fluoren-2-amine
CID 118245783
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-[2-phenyl-5-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 164529236
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]fluoren-2-amine
CID 170120869
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-7-naphthalen-2-yl-N-[2-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 121321797
[2-(N-(9,9-dimethylfluoren-2-yl)-3-phenylanilino)phenyl]boronic acid
CID 156900023
3-N-cyclohexa-2,4-dien-1-yl-7,7-dimethyl-3-N,9-N,9-N-triphenyl-5-[4-(N-phenylanilino)phenyl]indeno[2,1-b]carbazole-3,9-diamine
CID 90050746
N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)-2-phenylanilino)-2-methylphenyl]-3-methylphenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine
CID 121322790

Frequently Asked Questions

What is the IUPAC name of [4-[2-[cyclohexa-2,4-dien-1-yl-(9,9-dimethylfluoren-2-yl)amino]phenyl]phenyl]boronic acid?
The IUPAC name of [4-[2-[cyclohexa-2,4-dien-1-yl-(9,9-dimethylfluoren-2-yl)amino]phenyl]phenyl]boronic acid (CID 144844294) is [4-[2-[cyclohexa-2,4-dien-1-yl-(9,9-dimethylfluoren-2-yl)amino]phenyl]phenyl]boronic acid.
What is the SMILES notation for [4-[2-[cyclohexa-2,4-dien-1-yl-(9,9-dimethylfluoren-2-yl)amino]phenyl]phenyl]boronic acid?
The canonical SMILES for [4-[2-[cyclohexa-2,4-dien-1-yl-(9,9-dimethylfluoren-2-yl)amino]phenyl]phenyl]boronic acid is CC1(C)c2ccccc2-c2ccc(N(c3ccccc3-c3ccc(B(O)O)cc3)C3C=CC=CC3)cc21.
What is the InChIKey of [4-[2-[cyclohexa-2,4-dien-1-yl-(9,9-dimethylfluoren-2-yl)amino]phenyl]phenyl]boronic acid?
The InChIKey is IVGBTLLPJUHXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30BNO2/c1-33(2)30-14-8-6-13-28(30)29-21-20-26(22-31(29)33)35(25-10-4-3-5-11-25)32-15-9-7-12-27(32)23-16-18-24(19-17-23)34(36)37/h3-10,12-22,25,36-37H,11H2,1-2H3.
What are the key properties of [4-[2-[cyclohexa-2,4-dien-1-yl-(9,9-dimethylfluoren-2-yl)amino]phenyl]phenyl]boronic acid?
[4-[2-[cyclohexa-2,4-dien-1-yl-(9,9-dimethylfluoren-2-yl)amino]phenyl]phenyl]boronic acid has a molecular weight of 483.42 g/mol, XLogP of 6.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[cyclohexa-2,4-dien-1-yl-(9,9-dimethylfluoren-2-yl)amino]phenyl]phenyl]boronic acid is sourced from PubChem (CID 144844294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).