(2-phenanthren-9-ylnaphthalen-1-yl)boronic acid

C24H17BO2 — CID 87663788

IUPAC(2-phenanthren-9-ylnaphthalen-1-yl)boronic acid
SMILESOB(O)c1c(-c2cc3ccccc3c3ccccc23)ccc2ccccc12
InChIInChI=1S/C24H17BO2/c26-25(27)24-19-10-4-1-7-16(19)13-14-22(24)23-15-17-8-2-3-9-18(17)20-11-5-6-12-21(20)23/h1-15,26-27H
InChIKeyOGYMYUKGMZQTLF-UHFFFAOYSA-N
MW348.21 g/mol
LogP4.49
Rot. Bonds2

About (2-phenanthren-9-ylnaphthalen-1-yl)boronic acid

(2-phenanthren-9-ylnaphthalen-1-yl)boronic acid (PubChem CID 87663788) has the molecular formula C24H17BO2 and a molecular weight of 348.21 g/mol. Its IUPAC name is (2-phenanthren-9-ylnaphthalen-1-yl)boronic acid.

Molecular Properties

Compound Name(2-phenanthren-9-ylnaphthalen-1-yl)boronic acid
PubChem CID87663788
Molecular FormulaC24H17BO2
Molecular Weight348.21 g/mol
Exact Mass348.13
IUPAC Name(2-phenanthren-9-ylnaphthalen-1-yl)boronic acid
SMILESOB(O)c1c(-c2cc3ccccc3c3ccccc23)ccc2ccccc12
InChIInChI=1S/C24H17BO2/c26-25(27)24-19-10-4-1-7-16(19)13-14-22(24)23-15-17-8-2-3-9-18(17)20-11-5-6-12-21(20)23/h1-15,26-27H
InChIKeyOGYMYUKGMZQTLF-UHFFFAOYSA-N
XLogP4.49
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.21
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(2-naphthalen-1-ylanthracen-1-yl)boronic acid
CID 142695143
9-naphthalen-1-ylphenanthrene
CID 20606742
phenanthren-9-ylboronic acid
CID 158011086
anthracen-9-ylboronic acid;9-bromoanthracene
CID 157130020
[2-(hydroxymethyl)naphthalen-1-yl]boronic acid
CID 141383455
(4-phenanthren-1-yl-2,6-diphenylphenyl)boronic acid
CID 177108224
9-phenanthren-9-ylphenanthren-1-ol
CID 88608615
heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
1,5-di(phenanthren-9-yl)pyrene
CID 155759767
(2-hydroxy-6-naphthalen-1-ylphenyl)boronic acid
CID 175463508
naphtho[1,2-b]phenanthrene
CID 5889

Frequently Asked Questions

What is the IUPAC name of (2-phenanthren-9-ylnaphthalen-1-yl)boronic acid?
The IUPAC name of (2-phenanthren-9-ylnaphthalen-1-yl)boronic acid (CID 87663788) is (2-phenanthren-9-ylnaphthalen-1-yl)boronic acid.
What is the SMILES notation for (2-phenanthren-9-ylnaphthalen-1-yl)boronic acid?
The canonical SMILES for (2-phenanthren-9-ylnaphthalen-1-yl)boronic acid is OB(O)c1c(-c2cc3ccccc3c3ccccc23)ccc2ccccc12.
What is the InChIKey of (2-phenanthren-9-ylnaphthalen-1-yl)boronic acid?
The InChIKey is OGYMYUKGMZQTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BO2/c26-25(27)24-19-10-4-1-7-16(19)13-14-22(24)23-15-17-8-2-3-9-18(17)20-11-5-6-12-21(20)23/h1-15,26-27H.
What are the key properties of (2-phenanthren-9-ylnaphthalen-1-yl)boronic acid?
(2-phenanthren-9-ylnaphthalen-1-yl)boronic acid has a molecular weight of 348.21 g/mol, XLogP of 4.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenanthren-9-ylnaphthalen-1-yl)boronic acid is sourced from PubChem (CID 87663788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).