9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]chromen-6-one

C19H19BO4 — CID 140838592

IUPAC9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]chromen-6-one
SMILESCC1(C)OB(c2ccc3c(=O)oc4ccccc4c3c2)OC1(C)C
InChIInChI=1S/C19H19BO4/c1-18(2)19(3,4)24-20(23-18)12-9-10-14-15(11-12)13-7-5-6-8-16(13)22-17(14)21/h5-11H,1-4H3
InChIKeyWEFQLNZNKSQSJY-UHFFFAOYSA-N
MW322.17 g/mol
LogP3.25
Rot. Bonds1

About 9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]chromen-6-one

9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]chromen-6-one (PubChem CID 140838592) has the molecular formula C19H19BO4 and a molecular weight of 322.17 g/mol. Its IUPAC name is 9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]chromen-6-one.

Molecular Properties

Compound Name9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]chromen-6-one
PubChem CID140838592
Molecular FormulaC19H19BO4
Molecular Weight322.17 g/mol
Exact Mass322.14
IUPAC Name9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]chromen-6-one
SMILESCC1(C)OB(c2ccc3c(=O)oc4ccccc4c3c2)OC1(C)C
InChIInChI=1S/C19H19BO4/c1-18(2)19(3,4)24-20(23-18)12-9-10-14-15(11-12)13-7-5-6-8-16(13)22-17(14)21/h5-11H,1-4H3
InChIKeyWEFQLNZNKSQSJY-UHFFFAOYSA-N
XLogP3.25
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.17
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
CID 58174852
4,4,5,5-tetramethyl-2-naphtho[3,2-b][1]benzofuran-8-yl-1,3,2-dioxaborolane
CID 131744275
4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzofuran-9-yl-1,3,2-dioxaborolane
CID 140853408
4,4,5,5-tetramethyl-2-(7-phenyldibenzofuran-2-yl)-1,3,2-dioxaborolane
CID 168795820
10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthro[9,10-b]pyrazine
CID 154011907
4,4,5,5-tetramethyl-2-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,2-dioxaborolane
CID 153437831
4,4,5,5-tetramethyl-2-[4-(8-triphenylen-2-yldibenzofuran-2-yl)phenyl]-1,3,2-dioxaborolane
CID 163974886
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 140708594
[10-phosphanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthren-9-yl]phosphane
CID 89344875
4,5,5-trimethyl-4-methyl-2-triphenylen-2-yl-1,3,2-dioxaborolane
CID 140705394
2-(3-dibenzofuran-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140828348
2-[9-(2-dibenzofuran-3-ylphenyl)dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 174110681

Frequently Asked Questions

What is the IUPAC name of 9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]chromen-6-one?
The IUPAC name of 9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]chromen-6-one (CID 140838592) is 9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]chromen-6-one.
What is the SMILES notation for 9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]chromen-6-one?
The canonical SMILES for 9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]chromen-6-one is CC1(C)OB(c2ccc3c(=O)oc4ccccc4c3c2)OC1(C)C.
What is the InChIKey of 9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]chromen-6-one?
The InChIKey is WEFQLNZNKSQSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BO4/c1-18(2)19(3,4)24-20(23-18)12-9-10-14-15(11-12)13-7-5-6-8-16(13)22-17(14)21/h5-11H,1-4H3.
What are the key properties of 9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]chromen-6-one?
9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]chromen-6-one has a molecular weight of 322.17 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]chromen-6-one is sourced from PubChem (CID 140838592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).