(9,10-dithiophen-2-ylanthracen-2-yl)boronic acid

C22H15BO2S2 — CID 175540732

IUPAC(9,10-dithiophen-2-ylanthracen-2-yl)boronic acid
SMILESOB(O)c1ccc2c(-c3cccs3)c3ccccc3c(-c3cccs3)c2c1
InChIInChI=1S/C22H15BO2S2/c24-23(25)14-9-10-17-18(13-14)22(20-8-4-12-27-20)16-6-2-1-5-15(16)21(17)19-7-3-11-26-19/h1-13,24-25H
InChIKeyNFUAJXAFPZKCOI-UHFFFAOYSA-N
MW386.31 g/mol
LogP5.13
Rot. Bonds3

About (9,10-dithiophen-2-ylanthracen-2-yl)boronic acid

(9,10-dithiophen-2-ylanthracen-2-yl)boronic acid (PubChem CID 175540732) has the molecular formula C22H15BO2S2 and a molecular weight of 386.31 g/mol. Its IUPAC name is (9,10-dithiophen-2-ylanthracen-2-yl)boronic acid.

Molecular Properties

Compound Name(9,10-dithiophen-2-ylanthracen-2-yl)boronic acid
PubChem CID175540732
Molecular FormulaC22H15BO2S2
Molecular Weight386.31 g/mol
Exact Mass386.06
IUPAC Name(9,10-dithiophen-2-ylanthracen-2-yl)boronic acid
SMILESOB(O)c1ccc2c(-c3cccs3)c3ccccc3c(-c3cccs3)c2c1
InChIInChI=1S/C22H15BO2S2/c24-23(25)14-9-10-17-18(13-14)22(20-8-4-12-27-20)16-6-2-1-5-15(16)21(17)19-7-3-11-26-19/h1-13,24-25H
InChIKeyNFUAJXAFPZKCOI-UHFFFAOYSA-N
XLogP5.13
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.31
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

molecular hydrogen;(4-thiophen-2-ylphenyl)boronic acid
CID 159563818
3-(2-hydroxyphenyl)-4-thiophen-2-ylnaphthalen-1-ol
CID 102482810
2-bromotriphenylene;triphenylen-2-ylboronic acid
CID 160518339
CID 158475904
CID 158475904
[4-(5-thiophen-2-ylthiophen-2-yl)phenyl]boronic acid
CID 101473229
2-(10-thiophen-2-ylanthracen-9-yl)furan
CID 163364351
1,3,6,8-tetrathiophen-2-ylpyrene-2,7-diol
CID 163210788
CID 158407371
CID 158407371
2-(4-thiophen-2-ylnaphthalen-1-yl)thiophene
CID 824513
2-(9,10-dinaphthalen-2-yl-6-thiophen-2-ylanthracen-2-yl)thiophene
CID 59342673
naphtho[1,2-b][1]benzothiol-9-ylboronic acid
CID 142752829
2-bromo-6-pyridin-4-ylpyridine;2,6-dibromopyridine;bis((9,10-dinaphthalen-2-ylanthracen-2-yl)boronic acid);pyridin-4-ylboronic acid
CID 158106702

Frequently Asked Questions

What is the IUPAC name of (9,10-dithiophen-2-ylanthracen-2-yl)boronic acid?
The IUPAC name of (9,10-dithiophen-2-ylanthracen-2-yl)boronic acid (CID 175540732) is (9,10-dithiophen-2-ylanthracen-2-yl)boronic acid.
What is the SMILES notation for (9,10-dithiophen-2-ylanthracen-2-yl)boronic acid?
The canonical SMILES for (9,10-dithiophen-2-ylanthracen-2-yl)boronic acid is OB(O)c1ccc2c(-c3cccs3)c3ccccc3c(-c3cccs3)c2c1.
What is the InChIKey of (9,10-dithiophen-2-ylanthracen-2-yl)boronic acid?
The InChIKey is NFUAJXAFPZKCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BO2S2/c24-23(25)14-9-10-17-18(13-14)22(20-8-4-12-27-20)16-6-2-1-5-15(16)21(17)19-7-3-11-26-19/h1-13,24-25H.
What are the key properties of (9,10-dithiophen-2-ylanthracen-2-yl)boronic acid?
(9,10-dithiophen-2-ylanthracen-2-yl)boronic acid has a molecular weight of 386.31 g/mol, XLogP of 5.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9,10-dithiophen-2-ylanthracen-2-yl)boronic acid is sourced from PubChem (CID 175540732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).