hexaphen-1-ylboronic acid

C26H17BO2 — CID 175577698

IUPAChexaphen-1-ylboronic acid
SMILESOB(O)c1cccc2cc3ccc4cc5cc6ccccc6cc5cc4c3cc12
InChIInChI=1S/C26H17BO2/c28-27(29)26-7-3-6-18-12-19-8-9-20-13-21-10-16-4-1-2-5-17(16)11-22(21)14-23(20)24(19)15-25(18)26/h1-15,28-29H
InChIKeyFKEOLZGCUZBFAH-UHFFFAOYSA-N
MW372.23 g/mol
LogP5.13
Rot. Bonds1

About hexaphen-1-ylboronic acid

hexaphen-1-ylboronic acid (PubChem CID 175577698) has the molecular formula C26H17BO2 and a molecular weight of 372.23 g/mol. Its IUPAC name is hexaphen-1-ylboronic acid.

Molecular Properties

Compound Namehexaphen-1-ylboronic acid
PubChem CID175577698
Molecular FormulaC26H17BO2
Molecular Weight372.23 g/mol
Exact Mass372.13
IUPAC Namehexaphen-1-ylboronic acid
SMILESOB(O)c1cccc2cc3ccc4cc5cc6ccccc6cc5cc4c3cc12
InChIInChI=1S/C26H17BO2/c28-27(29)26-7-3-6-18-12-19-8-9-20-13-21-10-16-4-1-2-5-17(16)11-22(21)14-23(20)24(19)15-25(18)26/h1-15,28-29H
InChIKeyFKEOLZGCUZBFAH-UHFFFAOYSA-N
XLogP5.13
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.23
LogP ≤ 55.13
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_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze hexaphen-1-ylboronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[7-(3-oxo-3-phenylpropanoyl)anthracen-1-yl]boronic acid
CID 22945165
octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4(13),5,7,9,11,14,16,18,20,22,24,26,28,30,32-heptadecaen-10-ol
CID 87638914
boric acid;4-methylbenzo[a]anthracene
CID 175072566
octacyclo[16.16.0.02,15.04,13.06,11.019,32.021,30.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene
CID 12657600
heptacyclo[16.12.0.02,15.04,13.06,11.020,29.021,26]triaconta-1(30),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27-pentadecaene
CID 21087911
(1-naphthalen-2-ylanthracen-2-yl)boronic acid
CID 160980106
(10-naphthalen-1-ylanthracen-1-yl)boronic acid
CID 154381135
heptacen-1-ol
CID 150633624
3-methylheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7,9,11(35),12,14,16(34),17(33),18,20,22(32),23,25,27(31),28-octadecaene
CID 171043844
tris(naphtho[1,2-b]phenanthrene);bis(pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene)
CID 160566024
3-(7-pentaphen-3-ylnaphthalen-2-yl)pentaphene
CID 59805099
pentaphene;perylene
CID 159419403

Frequently Asked Questions

What is the IUPAC name of hexaphen-1-ylboronic acid?
The IUPAC name of hexaphen-1-ylboronic acid (CID 175577698) is hexaphen-1-ylboronic acid.
What is the SMILES notation for hexaphen-1-ylboronic acid?
The canonical SMILES for hexaphen-1-ylboronic acid is OB(O)c1cccc2cc3ccc4cc5cc6ccccc6cc5cc4c3cc12.
What is the InChIKey of hexaphen-1-ylboronic acid?
The InChIKey is FKEOLZGCUZBFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17BO2/c28-27(29)26-7-3-6-18-12-19-8-9-20-13-21-10-16-4-1-2-5-17(16)11-22(21)14-23(20)24(19)15-25(18)26/h1-15,28-29H.
What are the key properties of hexaphen-1-ylboronic acid?
hexaphen-1-ylboronic acid has a molecular weight of 372.23 g/mol, XLogP of 5.13, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexaphen-1-ylboronic acid is sourced from PubChem (CID 175577698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).