ethane;(2-naphthalen-1-ylcyclohexa-2,4-dien-1-yl)boronic acid

C18H21BO2 — CID 143742417

IUPACethane;(2-naphthalen-1-ylcyclohexa-2,4-dien-1-yl)boronic acid
SMILESCC.OB(O)C1CC=CC=C1c1cccc2ccccc12
InChIInChI=1S/C16H15BO2.C2H6/c18-17(19)16-11-4-3-9-15(16)14-10-5-7-12-6-1-2-8-13(12)14;1-2/h1-10,16,18-19H,11H2;1-2H3
InChIKeyMQUWKJBJYOFEOB-UHFFFAOYSA-N
MW280.18 g/mol
LogP4.05
Rot. Bonds2

About ethane;(2-naphthalen-1-ylcyclohexa-2,4-dien-1-yl)boronic acid

ethane;(2-naphthalen-1-ylcyclohexa-2,4-dien-1-yl)boronic acid (PubChem CID 143742417) has the molecular formula C18H21BO2 and a molecular weight of 280.18 g/mol. Its IUPAC name is ethane;(2-naphthalen-1-ylcyclohexa-2,4-dien-1-yl)boronic acid.

Molecular Properties

Compound Nameethane;(2-naphthalen-1-ylcyclohexa-2,4-dien-1-yl)boronic acid
PubChem CID143742417
Molecular FormulaC18H21BO2
Molecular Weight280.18 g/mol
Exact Mass280.16
IUPAC Nameethane;(2-naphthalen-1-ylcyclohexa-2,4-dien-1-yl)boronic acid
SMILESCC.OB(O)C1CC=CC=C1c1cccc2ccccc12
InChIInChI=1S/C16H15BO2.C2H6/c18-17(19)16-11-4-3-9-15(16)14-10-5-7-12-6-1-2-8-13(12)14;1-2/h1-10,16,18-19H,11H2;1-2H3
InChIKeyMQUWKJBJYOFEOB-UHFFFAOYSA-N
XLogP4.05
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.18
LogP ≤ 54.05
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

[2-(4-benzo[c]carbazol-7-ylphenyl)cyclohexa-2,4-dien-1-yl]boronic acid
CID 145280946
ethane;ethanol;[2-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]methanol
CID 144867938
(2-naphthalen-1-ylphenyl)boronic acid
CID 66736681
5-naphthalen-1-yl-9H-benzo[7]annulene
CID 142998872
6-(9,10-dinaphthalen-1-yl-5,10a-dihydroanthracen-2-yl)benzene-1,2,3,4,5-pentol
CID 163784132
1-(2-propan-2-yl-3aH-inden-4-yl)naphthalene
CID 23542529
17-(6-nitrocyclohexa-1,3-dien-1-yl)pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaene
CID 149099582
1-naphthalen-1-ylnaphthalene;tetrahydrochloride
CID 68981096
bis(1-naphthalen-1-ylnaphthalene);phosphane
CID 175426418
CID 175282704
CID 175282704
tetrakis(1-naphthalen-1-ylnaphthalene);tetrahydrochloride
CID 173126408
1-naphthalen-1-yl-4-(5-naphthalen-1-ylnaphthalen-1-yl)naphthalene
CID 59169251

Frequently Asked Questions

What is the IUPAC name of ethane;(2-naphthalen-1-ylcyclohexa-2,4-dien-1-yl)boronic acid?
The IUPAC name of ethane;(2-naphthalen-1-ylcyclohexa-2,4-dien-1-yl)boronic acid (CID 143742417) is ethane;(2-naphthalen-1-ylcyclohexa-2,4-dien-1-yl)boronic acid.
What is the SMILES notation for ethane;(2-naphthalen-1-ylcyclohexa-2,4-dien-1-yl)boronic acid?
The canonical SMILES for ethane;(2-naphthalen-1-ylcyclohexa-2,4-dien-1-yl)boronic acid is CC.OB(O)C1CC=CC=C1c1cccc2ccccc12.
What is the InChIKey of ethane;(2-naphthalen-1-ylcyclohexa-2,4-dien-1-yl)boronic acid?
The InChIKey is MQUWKJBJYOFEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BO2.C2H6/c18-17(19)16-11-4-3-9-15(16)14-10-5-7-12-6-1-2-8-13(12)14;1-2/h1-10,16,18-19H,11H2;1-2H3.
What are the key properties of ethane;(2-naphthalen-1-ylcyclohexa-2,4-dien-1-yl)boronic acid?
ethane;(2-naphthalen-1-ylcyclohexa-2,4-dien-1-yl)boronic acid has a molecular weight of 280.18 g/mol, XLogP of 4.05, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2-naphthalen-1-ylcyclohexa-2,4-dien-1-yl)boronic acid is sourced from PubChem (CID 143742417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).