(9-borono-7,7-dioctylbenzo[c]fluoren-5-yl)boronic acid

C33H46B2O4 — CID 59391317

IUPAC(9-borono-7,7-dioctylbenzo[c]fluoren-5-yl)boronic acid
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(B(O)O)ccc2-c2c1cc(B(O)O)c1ccccc21
InChIInChI=1S/C33H46B2O4/c1-3-5-7-9-11-15-21-33(22-16-12-10-8-6-4-2)29-23-25(34(36)37)19-20-28(29)32-27-18-14-13-17-26(27)31(35(38)39)24-30(32)33/h13-14,17-20,23-24,36-39H,3-12,15-16,21-22H2,1-2H3
InChIKeyOAQRHUPGJVUSPJ-UHFFFAOYSA-N
MW528.35 g/mol
LogP5.97
Rot. Bonds16

About (9-borono-7,7-dioctylbenzo[c]fluoren-5-yl)boronic acid

(9-borono-7,7-dioctylbenzo[c]fluoren-5-yl)boronic acid (PubChem CID 59391317) has the molecular formula C33H46B2O4 and a molecular weight of 528.35 g/mol. Its IUPAC name is (9-borono-7,7-dioctylbenzo[c]fluoren-5-yl)boronic acid.

Molecular Properties

Compound Name(9-borono-7,7-dioctylbenzo[c]fluoren-5-yl)boronic acid
PubChem CID59391317
Molecular FormulaC33H46B2O4
Molecular Weight528.35 g/mol
Exact Mass528.36
IUPAC Name(9-borono-7,7-dioctylbenzo[c]fluoren-5-yl)boronic acid
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(B(O)O)ccc2-c2c1cc(B(O)O)c1ccccc21
InChIInChI=1S/C33H46B2O4/c1-3-5-7-9-11-15-21-33(22-16-12-10-8-6-4-2)29-23-25(34(36)37)19-20-28(29)32-27-18-14-13-17-26(27)31(35(38)39)24-30(32)33/h13-14,17-20,23-24,36-39H,3-12,15-16,21-22H2,1-2H3
InChIKeyOAQRHUPGJVUSPJ-UHFFFAOYSA-N
XLogP5.97
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.35
LogP ≤ 55.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-dioctyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid
CID 86228244
(31-borono-5-hex-5-enyl-5,34-dihexyl-19,19,20,20-tetramethyl-34-pentyl-8-nonacyclo[19.15.0.02,18.04,16.06,15.09,14.023,35.024,33.025,30]hexatriaconta-1(36),2,4(16),6(15),7,9,11,13,17,21,23(35),24(33),25,27,29,31-hexadecaenyl)boronic acid
CID 123958035
7,7-dihexylbenzo[c]fluorene-5,9-diol
CID 20754166
ethyl-(9-methyl-7,7-dioctylbenzo[c]fluoren-5-yl)-(2,2,3,3-tetramethylbutyl)borane
CID 143650471
bis(9,9-dibutylfluoren-2-yl)borinic acid
CID 140671651
9-(9,9-dioctylfluoren-2-yl)-10-(9-heptyl-9-octylfluoren-2-yl)anthracene
CID 142821206
8,30-dibromo-19,19-dimethyl-5,5,33,33-tetraoctylnonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaene
CID 122519503
8,30-bis[4-(7,7-dimethylbenzo[c]fluoren-5-yl)phenyl]-5,5,33,33-tetramethyl-19,19-dioctylnonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaene
CID 156624199
7,7-dioctylbenzo[c]fluorene
CID 59595496
CID 91043686
CID 91043686
(9,9-dihexylfluoren-2-yl)-bis[(9,9-dihexylfluoren-2-yl)oxy]borane
CID 141442651

Frequently Asked Questions

What is the IUPAC name of (9-borono-7,7-dioctylbenzo[c]fluoren-5-yl)boronic acid?
The IUPAC name of (9-borono-7,7-dioctylbenzo[c]fluoren-5-yl)boronic acid (CID 59391317) is (9-borono-7,7-dioctylbenzo[c]fluoren-5-yl)boronic acid.
What is the SMILES notation for (9-borono-7,7-dioctylbenzo[c]fluoren-5-yl)boronic acid?
The canonical SMILES for (9-borono-7,7-dioctylbenzo[c]fluoren-5-yl)boronic acid is CCCCCCCCC1(CCCCCCCC)c2cc(B(O)O)ccc2-c2c1cc(B(O)O)c1ccccc21.
What is the InChIKey of (9-borono-7,7-dioctylbenzo[c]fluoren-5-yl)boronic acid?
The InChIKey is OAQRHUPGJVUSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46B2O4/c1-3-5-7-9-11-15-21-33(22-16-12-10-8-6-4-2)29-23-25(34(36)37)19-20-28(29)32-27-18-14-13-17-26(27)31(35(38)39)24-30(32)33/h13-14,17-20,23-24,36-39H,3-12,15-16,21-22H2,1-2H3.
What are the key properties of (9-borono-7,7-dioctylbenzo[c]fluoren-5-yl)boronic acid?
(9-borono-7,7-dioctylbenzo[c]fluoren-5-yl)boronic acid has a molecular weight of 528.35 g/mol, XLogP of 5.97, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-borono-7,7-dioctylbenzo[c]fluoren-5-yl)boronic acid is sourced from PubChem (CID 59391317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).