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

C37H44BNO2 — CID 91666305

IUPAC[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid
SMILESCCCCCCC1(CCCCCC)c2cc(B(O)O)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C37H44BNO2/c1-3-5-7-15-25-37(26-16-8-6-4-2)35-27-29(38(40)41)21-23-33(35)34-24-22-32(28-36(34)37)39(30-17-11-9-12-18-30)31-19-13-10-14-20-31/h9-14,17-24,27-28,40-41H,3-8,15-16,25-26H2,1-2H3
InChIKeyYNDODGQEJFQXOF-UHFFFAOYSA-N
MW545.58 g/mol
LogP9.04
Rot. Bonds14

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

[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid (PubChem CID 91666305) has the molecular formula C37H44BNO2 and a molecular weight of 545.58 g/mol. Its IUPAC name is [9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid.

Molecular Properties

Compound Name[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid
PubChem CID91666305
Molecular FormulaC37H44BNO2
Molecular Weight545.58 g/mol
Exact Mass545.35
IUPAC Name[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid
SMILESCCCCCCC1(CCCCCC)c2cc(B(O)O)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C37H44BNO2/c1-3-5-7-15-25-37(26-16-8-6-4-2)35-27-29(38(40)41)21-23-33(35)34-24-22-32(28-36(34)37)39(30-17-11-9-12-18-30)31-19-13-10-14-20-31/h9-14,17-24,27-28,40-41H,3-8,15-16,25-26H2,1-2H3
InChIKeyYNDODGQEJFQXOF-UHFFFAOYSA-N
XLogP9.04
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.58
LogP ≤ 59.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[9,9-dioctyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid
CID 86228244
[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid
CID 67039823
2-N,7-N-bis(4-bromophenyl)-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 59533074
2-N,7-N-bis(3-methylphenyl)-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 102383960
9-butyl-2-N,2-N,7-N,7-N-tetraphenyl-9-propylfluorene-2,7-diamine
CID 71228215
9,9-dioctyl-2-N,7-N-diphenyl-2-N,7-N-bis[4-[4-[4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]phenyl]fluorene-2,7-diamine
CID 59566452
9,9-dihexyl-N,N-bis[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]fluoren-2-amine
CID 59470044
9,9-didecyl-7-(N-phenylanilino)fluorene-2-carbaldehyde
CID 22723475
2-N,2-N,7-N,7-N-tetrakis(4-bromophenyl)-9,9-dihexylfluorene-2,7-diamine
CID 134849382
2-N-[7-[5-[7-[bis[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]amino]-9,9-dihexylfluoren-2-yl]-1,3,4-oxadiazol-2-yl]-9,9-dihexylfluoren-2-yl]-2-N-[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]-9,9-dihexyl-7-N,7-N-diphenylfluorene-2,7-diamine
CID 57384197
6,6,12,12-tetraoctyl-2-N,8-N-diphenyl-2-N,8-N-bis(1,1,3,3-tetramethyl-2H-inden-5-yl)indeno[1,2-b]fluorene-2,8-diamine
CID 154982044
N-[4-[9,9-dihexyl-7-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-phenylaniline
CID 58251082

Frequently Asked Questions

What is the IUPAC name of [9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid?
The IUPAC name of [9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid (CID 91666305) is [9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid.
What is the SMILES notation for [9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid?
The canonical SMILES for [9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid is CCCCCCC1(CCCCCC)c2cc(B(O)O)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21.
What is the InChIKey of [9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid?
The InChIKey is YNDODGQEJFQXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44BNO2/c1-3-5-7-15-25-37(26-16-8-6-4-2)35-27-29(38(40)41)21-23-33(35)34-24-22-32(28-36(34)37)39(30-17-11-9-12-18-30)31-19-13-10-14-20-31/h9-14,17-24,27-28,40-41H,3-8,15-16,25-26H2,1-2H3.
What are the key properties of [9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid?
[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid has a molecular weight of 545.58 g/mol, XLogP of 9.04, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid is sourced from PubChem (CID 91666305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).