bis(9,9-dibutylfluoren-2-yl)borinic acid

C42H51BO — CID 140671651

IUPACbis(9,9-dibutylfluoren-2-yl)borinic acid
SMILESCCCCC1(CCCC)c2ccccc2-c2ccc(B(O)c3ccc4c(c3)C(CCCC)(CCCC)c3ccccc3-4)cc21
InChIInChI=1S/C42H51BO/c1-5-9-25-41(26-10-6-2)37-19-15-13-17-33(37)35-23-21-31(29-39(35)41)43(44)32-22-24-36-34-18-14-16-20-38(34)42(27-11-7-3,28-12-8-4)40(36)30-32/h13-24,29-30,44H,5-12,25-28H2,1-4H3
InChIKeyQTVPMBZATKIHKN-UHFFFAOYSA-N
MW582.68 g/mol
LogP10.08
Rot. Bonds14

About bis(9,9-dibutylfluoren-2-yl)borinic acid

bis(9,9-dibutylfluoren-2-yl)borinic acid (PubChem CID 140671651) has the molecular formula C42H51BO and a molecular weight of 582.68 g/mol. Its IUPAC name is bis(9,9-dibutylfluoren-2-yl)borinic acid.

Molecular Properties

Compound Namebis(9,9-dibutylfluoren-2-yl)borinic acid
PubChem CID140671651
Molecular FormulaC42H51BO
Molecular Weight582.68 g/mol
Exact Mass582.40
IUPAC Namebis(9,9-dibutylfluoren-2-yl)borinic acid
SMILESCCCCC1(CCCC)c2ccccc2-c2ccc(B(O)c3ccc4c(c3)C(CCCC)(CCCC)c3ccccc3-4)cc21
InChIInChI=1S/C42H51BO/c1-5-9-25-41(26-10-6-2)37-19-15-13-17-33(37)35-23-21-31(29-39(35)41)43(44)32-22-24-36-34-18-14-16-20-38(34)42(27-11-7-3,28-12-8-4)40(36)30-32/h13-24,29-30,44H,5-12,25-28H2,1-4H3
InChIKeyQTVPMBZATKIHKN-UHFFFAOYSA-N
XLogP10.08
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.68
LogP ≤ 510.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

bis(9,9-diethylfluoren-2-yl)borinic acid
CID 140671655
(9,9-dihexylfluoren-2-yl)-bis[(9,9-dihexylfluoren-2-yl)oxy]borane
CID 141442651
9,9-didecylfluorene
CID 5135289
9,9-di(docosyl)fluorene
CID 22568526
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308
[9,9-dioctyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid
CID 86228244
[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid
CID 91666305
2-bromo-9,9-dihexylfluorene
CID 18674600
10,10-dibutylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,21-dione
CID 102139289
2,7-bis(9,9-dibutylfluoren-2-yl)fluoren-9-one
CID 102430700
9,9-dibutyl-N,N-bis(4-methylphenyl)fluoren-2-amine
CID 86165804
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015

Frequently Asked Questions

What is the IUPAC name of bis(9,9-dibutylfluoren-2-yl)borinic acid?
The IUPAC name of bis(9,9-dibutylfluoren-2-yl)borinic acid (CID 140671651) is bis(9,9-dibutylfluoren-2-yl)borinic acid.
What is the SMILES notation for bis(9,9-dibutylfluoren-2-yl)borinic acid?
The canonical SMILES for bis(9,9-dibutylfluoren-2-yl)borinic acid is CCCCC1(CCCC)c2ccccc2-c2ccc(B(O)c3ccc4c(c3)C(CCCC)(CCCC)c3ccccc3-4)cc21.
What is the InChIKey of bis(9,9-dibutylfluoren-2-yl)borinic acid?
The InChIKey is QTVPMBZATKIHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51BO/c1-5-9-25-41(26-10-6-2)37-19-15-13-17-33(37)35-23-21-31(29-39(35)41)43(44)32-22-24-36-34-18-14-16-20-38(34)42(27-11-7-3,28-12-8-4)40(36)30-32/h13-24,29-30,44H,5-12,25-28H2,1-4H3.
What are the key properties of bis(9,9-dibutylfluoren-2-yl)borinic acid?
bis(9,9-dibutylfluoren-2-yl)borinic acid has a molecular weight of 582.68 g/mol, XLogP of 10.08, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(9,9-dibutylfluoren-2-yl)borinic acid is sourced from PubChem (CID 140671651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).