(7,7-dimethylbenzo[a]phenalen-10-yl)boronic acid

C19H17BO2 — CID 140780244

IUPAC(7,7-dimethylbenzo[a]phenalen-10-yl)boronic acid
SMILESCC1(C)c2ccc(B(O)O)cc2-c2cccc3cccc1c23
InChIInChI=1S/C19H17BO2/c1-19(2)16-10-9-13(20(21)22)11-15(16)14-7-3-5-12-6-4-8-17(19)18(12)14/h3-11,21-22H,1-2H3
InChIKeyIYIGVLAOLLGFAR-UHFFFAOYSA-N
MW288.16 g/mol
LogP2.83
Rot. Bonds1

About (7,7-dimethylbenzo[a]phenalen-10-yl)boronic acid

(7,7-dimethylbenzo[a]phenalen-10-yl)boronic acid (PubChem CID 140780244) has the molecular formula C19H17BO2 and a molecular weight of 288.16 g/mol. Its IUPAC name is (7,7-dimethylbenzo[a]phenalen-10-yl)boronic acid.

Molecular Properties

Compound Name(7,7-dimethylbenzo[a]phenalen-10-yl)boronic acid
PubChem CID140780244
Molecular FormulaC19H17BO2
Molecular Weight288.16 g/mol
Exact Mass288.13
IUPAC Name(7,7-dimethylbenzo[a]phenalen-10-yl)boronic acid
SMILESCC1(C)c2ccc(B(O)O)cc2-c2cccc3cccc1c23
InChIInChI=1S/C19H17BO2/c1-19(2)16-10-9-13(20(21)22)11-15(16)14-7-3-5-12-6-4-8-17(19)18(12)14/h3-11,21-22H,1-2H3
InChIKeyIYIGVLAOLLGFAR-UHFFFAOYSA-N
XLogP2.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.16
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

spiro[benzo[a]phenalene-7,9'-fluorene]-10-ylboronic acid
CID 140780247
10-[3-(3-bromophenyl)phenyl]-7,7-dimethylbenzo[a]phenalene
CID 118532981
7,7-dimethyl-10-(8-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene
CID 171045236
7,7-dimethyl-10-(5-pyren-1-ylnaphthalen-2-yl)benzo[a]phenalene
CID 171046268
(7-borono-9,9-dimethylfluoren-2-yl)boronic acid
CID 24820467
9-bromo-7,7-dimethylbenzo[a]phenalene
CID 118532943
7,7-dimethyl-4-(5-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene
CID 171045760
[4-(9,9-dimethylfluoren-2-yl)phenyl]boronic acid
CID 59691054
7,9-dichloro-5,5,15,15-tetramethylhexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-1(23),2,4(12),6(11),7,9,13,16,18,20(24),21-undecaene
CID 138461897
[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]boronic acid;ethene
CID 144631341
9,9-dimethyl-N,N-diphenylfluoren-3-amine
CID 126704960
(1,1,2,2-tetramethylacenaphthylen-4-yl)boronic acid
CID 177264772

Frequently Asked Questions

What is the IUPAC name of (7,7-dimethylbenzo[a]phenalen-10-yl)boronic acid?
The IUPAC name of (7,7-dimethylbenzo[a]phenalen-10-yl)boronic acid (CID 140780244) is (7,7-dimethylbenzo[a]phenalen-10-yl)boronic acid.
What is the SMILES notation for (7,7-dimethylbenzo[a]phenalen-10-yl)boronic acid?
The canonical SMILES for (7,7-dimethylbenzo[a]phenalen-10-yl)boronic acid is CC1(C)c2ccc(B(O)O)cc2-c2cccc3cccc1c23.
What is the InChIKey of (7,7-dimethylbenzo[a]phenalen-10-yl)boronic acid?
The InChIKey is IYIGVLAOLLGFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BO2/c1-19(2)16-10-9-13(20(21)22)11-15(16)14-7-3-5-12-6-4-8-17(19)18(12)14/h3-11,21-22H,1-2H3.
What are the key properties of (7,7-dimethylbenzo[a]phenalen-10-yl)boronic acid?
(7,7-dimethylbenzo[a]phenalen-10-yl)boronic acid has a molecular weight of 288.16 g/mol, XLogP of 2.83, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethylbenzo[a]phenalen-10-yl)boronic acid is sourced from PubChem (CID 140780244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).