(7,7-dimethylbenzo[a]phenalen-3-yl)oxyboronic acid

C19H17BO3 — CID 175755674

IUPAC(7,7-dimethylbenzo[a]phenalen-3-yl)oxyboronic acid
SMILESCC1(C)c2ccccc2-c2ccc(OB(O)O)c3cccc1c23
InChIInChI=1S/C19H17BO3/c1-19(2)15-8-4-3-6-12(15)13-10-11-17(23-20(21)22)14-7-5-9-16(19)18(13)14/h3-11,21-22H,1-2H3
InChIKeyUZFYDBGWIVXSSQ-UHFFFAOYSA-N
MW304.15 g/mol
LogP3.49
Rot. Bonds2

About (7,7-dimethylbenzo[a]phenalen-3-yl)oxyboronic acid

(7,7-dimethylbenzo[a]phenalen-3-yl)oxyboronic acid (PubChem CID 175755674) has the molecular formula C19H17BO3 and a molecular weight of 304.15 g/mol. Its IUPAC name is (7,7-dimethylbenzo[a]phenalen-3-yl)oxyboronic acid.

Molecular Properties

Compound Name(7,7-dimethylbenzo[a]phenalen-3-yl)oxyboronic acid
PubChem CID175755674
Molecular FormulaC19H17BO3
Molecular Weight304.15 g/mol
Exact Mass304.13
IUPAC Name(7,7-dimethylbenzo[a]phenalen-3-yl)oxyboronic acid
SMILESCC1(C)c2ccccc2-c2ccc(OB(O)O)c3cccc1c23
InChIInChI=1S/C19H17BO3/c1-19(2)15-8-4-3-6-12(15)13-10-11-17(23-20(21)22)14-7-5-9-16(19)18(13)14/h3-11,21-22H,1-2H3
InChIKeyUZFYDBGWIVXSSQ-UHFFFAOYSA-N
XLogP3.49
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.15
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7,7-dimethyl-4-(5-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene
CID 171045760
3-(4-chlorophenyl)-7,7-dimethylbenzo[a]phenalene
CID 175136374
[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenoxy]boronic acid
CID 142737900
9-bromo-7,7-dimethyl-3-propylbenzo[a]phenalene;7,7-dimethyl-3-propylbenzo[a]phenalene
CID 158571367
20,20-dimethylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14,16,18,21,23-dodecaene
CID 123610165
N-(9,9-dimethylfluoren-2-yl)-N-(4-fluoranthen-3-ylphenyl)-9,9-dimethylfluoren-2-amine
CID 139498854
2-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-9,9-dimethylfluorene
CID 59133432
3-[3-(9,9-dimethylfluoren-2-yl)-5-fluoranthen-3-ylphenyl]fluoranthene
CID 166019404
9,9-dimethyl-2-(2-methylphenoxy)fluorene
CID 138495913
4,7,7-trimethyl-9-propan-2-ylbenzo[a]phenalene
CID 90901601
3-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]fluoranthene
CID 58569056
5-(9,9-dimethylfluoren-2-yl)-13-[4-(9,9-dimethylfluoren-2-yl)phenyl]pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaene
CID 59156217

Frequently Asked Questions

What is the IUPAC name of (7,7-dimethylbenzo[a]phenalen-3-yl)oxyboronic acid?
The IUPAC name of (7,7-dimethylbenzo[a]phenalen-3-yl)oxyboronic acid (CID 175755674) is (7,7-dimethylbenzo[a]phenalen-3-yl)oxyboronic acid.
What is the SMILES notation for (7,7-dimethylbenzo[a]phenalen-3-yl)oxyboronic acid?
The canonical SMILES for (7,7-dimethylbenzo[a]phenalen-3-yl)oxyboronic acid is CC1(C)c2ccccc2-c2ccc(OB(O)O)c3cccc1c23.
What is the InChIKey of (7,7-dimethylbenzo[a]phenalen-3-yl)oxyboronic acid?
The InChIKey is UZFYDBGWIVXSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BO3/c1-19(2)15-8-4-3-6-12(15)13-10-11-17(23-20(21)22)14-7-5-9-16(19)18(13)14/h3-11,21-22H,1-2H3.
What are the key properties of (7,7-dimethylbenzo[a]phenalen-3-yl)oxyboronic acid?
(7,7-dimethylbenzo[a]phenalen-3-yl)oxyboronic acid has a molecular weight of 304.15 g/mol, XLogP of 3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethylbenzo[a]phenalen-3-yl)oxyboronic acid is sourced from PubChem (CID 175755674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).