[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]boronic acid;ethene

C35H32BNO2 — CID 144631341

IUPAC[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]boronic acid;ethene
SMILESC=C.CC1(C)c2ccccc2-c2ccc(N(c3ccc(B(O)O)cc3)c3ccc(-c4ccccc4)cc3)cc21
InChIInChI=1S/C33H28BNO2.C2H4/c1-33(2)31-11-7-6-10-29(31)30-21-20-28(22-32(30)33)35(27-18-14-25(15-19-27)34(36)37)26-16-12-24(13-17-26)23-8-4-3-5-9-23;1-2/h3-22,36-37H,1-2H3;1-2H2
InChIKeyXRLIJQMSALDXGS-UHFFFAOYSA-N
MW509.46 g/mol
LogP7.61
Rot. Bonds5

About [4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]boronic acid;ethene

[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]boronic acid;ethene (PubChem CID 144631341) has the molecular formula C35H32BNO2 and a molecular weight of 509.46 g/mol. Its IUPAC name is [4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]boronic acid;ethene.

Molecular Properties

Compound Name[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]boronic acid;ethene
PubChem CID144631341
Molecular FormulaC35H32BNO2
Molecular Weight509.46 g/mol
Exact Mass509.25
IUPAC Name[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]boronic acid;ethene
SMILESC=C.CC1(C)c2ccccc2-c2ccc(N(c3ccc(B(O)O)cc3)c3ccc(-c4ccccc4)cc3)cc21
InChIInChI=1S/C33H28BNO2.C2H4/c1-33(2)31-11-7-6-10-29(31)30-21-20-28(22-32(30)33)35(27-18-14-25(15-19-27)34(36)37)26-16-12-24(13-17-26)23-8-4-3-5-9-23;1-2/h3-22,36-37H,1-2H3;1-2H2
InChIKeyXRLIJQMSALDXGS-UHFFFAOYSA-N
XLogP7.61
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.46
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-N,4-N-bis(9,9-dimethylfluoren-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 23561786
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 118146254
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
[2-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]boronic acid
CID 156900014
9,9-dimethyl-N-(4-methylphenyl)-N-(4-phenylphenyl)fluoren-2-amine
CID 118146352
N-[4-[3-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 169230595
N-[3,4-bis(4-phenylphenyl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 134198401
2-N'-(9,9-dimethylfluoren-2-yl)-2-N',7-N',7-N'-tris(4-phenylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine
CID 58084629
N,N-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-phenylaniline
CID 59757697
[4-(9,9-dimethylfluoren-2-yl)phenyl]boronic acid
CID 59691054
N-[4-[4-(2,5-diphenylphenyl)phenyl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 156578688
N-[4-(9,9-dimethyl-7-phenylfluoren-3-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 164822424

Frequently Asked Questions

What is the IUPAC name of [4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]boronic acid;ethene?
The IUPAC name of [4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]boronic acid;ethene (CID 144631341) is [4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]boronic acid;ethene.
What is the SMILES notation for [4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]boronic acid;ethene?
The canonical SMILES for [4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]boronic acid;ethene is C=C.CC1(C)c2ccccc2-c2ccc(N(c3ccc(B(O)O)cc3)c3ccc(-c4ccccc4)cc3)cc21.
What is the InChIKey of [4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]boronic acid;ethene?
The InChIKey is XRLIJQMSALDXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28BNO2.C2H4/c1-33(2)31-11-7-6-10-29(31)30-21-20-28(22-32(30)33)35(27-18-14-25(15-19-27)34(36)37)26-16-12-24(13-17-26)23-8-4-3-5-9-23;1-2/h3-22,36-37H,1-2H3;1-2H2.
What are the key properties of [4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]boronic acid;ethene?
[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]boronic acid;ethene has a molecular weight of 509.46 g/mol, XLogP of 7.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]boronic acid;ethene is sourced from PubChem (CID 144631341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).