2-(5,8a-dihydropyren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C22H23BO2 — CID 161485060

IUPAC2-(5,8a-dihydropyren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc3c4c(c2)=CCC2=CC=CC(C=C3)C=42)OC1(C)C
InChIInChI=1S/C22H23BO2/c1-21(2)22(3,4)25-23(24-21)18-12-16-10-8-14-6-5-7-15-9-11-17(13-18)20(16)19(14)15/h5-8,10-14H,9H2,1-4H3
InChIKeyHPPCVYGPRLNZIM-UHFFFAOYSA-N
MW330.24 g/mol
LogP2.46
Rot. Bonds1

About 2-(5,8a-dihydropyren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(5,8a-dihydropyren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 161485060) has the molecular formula C22H23BO2 and a molecular weight of 330.24 g/mol. Its IUPAC name is 2-(5,8a-dihydropyren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(5,8a-dihydropyren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID161485060
Molecular FormulaC22H23BO2
Molecular Weight330.24 g/mol
Exact Mass330.18
IUPAC Name2-(5,8a-dihydropyren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc3c4c(c2)=CCC2=CC=CC(C=C3)C=42)OC1(C)C
InChIInChI=1S/C22H23BO2/c1-21(2)22(3,4)25-23(24-21)18-12-16-10-8-14-6-5-7-15-9-11-17(13-18)20(16)19(14)15/h5-8,10-14H,9H2,1-4H3
InChIKeyHPPCVYGPRLNZIM-UHFFFAOYSA-N
XLogP2.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.24
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,6E)-1-cyclohexyl-6-ethylidenecyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138968672
2-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138969780
2-[(2E,4E)-5-cyclohexylpenta-2,4-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 139124851
2-[(2E,4E)-5-(cyclohexen-1-yl)penta-2,4-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 154719959
2-(2,7-Ditert-butyl-8,10b-dihydropyren-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162419251
2-(2,3-Dihydroanthracen-9-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58174861
2-(4-Cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 68405033
2-[4-(4a,8a-Dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 88544661
4,4,5,5-Tetramethyl-2-(1,2,11,12-tetrahydroperylen-3-yl)-1,3,2-dioxaborolane
CID 88948255
2-(8-Cyclohexa-1,5-dien-1-yl-1,2,11,12-tetrahydroperylen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 88948260
2-(3a,11,12,12c-Tetrahydroperylen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 88948533
2-(3,4,8,8a,8b,12a-Hexahydrotriphenylen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123233724

Frequently Asked Questions

What is the IUPAC name of 2-(5,8a-dihydropyren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(5,8a-dihydropyren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 161485060) is 2-(5,8a-dihydropyren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(5,8a-dihydropyren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(5,8a-dihydropyren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cc3c4c(c2)=CCC2=CC=CC(C=C3)C=42)OC1(C)C.
What is the InChIKey of 2-(5,8a-dihydropyren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is HPPCVYGPRLNZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BO2/c1-21(2)22(3,4)25-23(24-21)18-12-16-10-8-14-6-5-7-15-9-11-17(13-18)20(16)19(14)15/h5-8,10-14H,9H2,1-4H3.
What are the key properties of 2-(5,8a-dihydropyren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(5,8a-dihydropyren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 330.24 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,8a-dihydropyren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 161485060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).