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

C41H52BNO2 — CID 86228244

IUPAC[9,9-dioctyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(B(O)O)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C41H52BNO2/c1-3-5-7-9-11-19-29-41(30-20-12-10-8-6-4-2)39-31-33(42(44)45)25-27-37(39)38-28-26-36(32-40(38)41)43(34-21-15-13-16-22-34)35-23-17-14-18-24-35/h13-18,21-28,31-32,44-45H,3-12,19-20,29-30H2,1-2H3
InChIKeyZZTFJPLVOIMXHV-UHFFFAOYSA-N
MW601.68 g/mol
LogP10.60
Rot. Bonds18

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

[9,9-dioctyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid (PubChem CID 86228244) has the molecular formula C41H52BNO2 and a molecular weight of 601.68 g/mol. Its IUPAC name is [9,9-dioctyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid.

Molecular Properties

Compound Name[9,9-dioctyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid
PubChem CID86228244
Molecular FormulaC41H52BNO2
Molecular Weight601.68 g/mol
Exact Mass601.41
IUPAC Name[9,9-dioctyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(B(O)O)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C41H52BNO2/c1-3-5-7-9-11-19-29-41(30-20-12-10-8-6-4-2)39-31-33(42(44)45)25-27-37(39)38-28-26-36(32-40(38)41)43(34-21-15-13-16-22-34)35-23-17-14-18-24-35/h13-18,21-28,31-32,44-45H,3-12,19-20,29-30H2,1-2H3
InChIKeyZZTFJPLVOIMXHV-UHFFFAOYSA-N
XLogP10.60
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.68
LogP ≤ 510.60
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-dihexyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid
CID 91666305
[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-didecyl-7-(N-phenylanilino)fluorene-2-carbaldehyde
CID 22723475
9,9-dihexyl-N,N-bis[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]fluoren-2-amine
CID 59470044
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-dioctyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid?
The IUPAC name of [9,9-dioctyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid (CID 86228244) is [9,9-dioctyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid.
What is the SMILES notation for [9,9-dioctyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid?
The canonical SMILES for [9,9-dioctyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid is CCCCCCCCC1(CCCCCCCC)c2cc(B(O)O)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21.
What is the InChIKey of [9,9-dioctyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid?
The InChIKey is ZZTFJPLVOIMXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52BNO2/c1-3-5-7-9-11-19-29-41(30-20-12-10-8-6-4-2)39-31-33(42(44)45)25-27-37(39)38-28-26-36(32-40(38)41)43(34-21-15-13-16-22-34)35-23-17-14-18-24-35/h13-18,21-28,31-32,44-45H,3-12,19-20,29-30H2,1-2H3.
What are the key properties of [9,9-dioctyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid?
[9,9-dioctyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid has a molecular weight of 601.68 g/mol, XLogP of 10.60, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [9,9-dioctyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid is sourced from PubChem (CID 86228244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).