2-(2,7-ditert-butyl-8,10b-dihydropyren-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C30H39BO2 — CID 162419251

IUPAC2-(2,7-ditert-butyl-8,10b-dihydropyren-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)(C)C1=CC2=CC=C3CC(C(C)(C)C)=CC4=C3C2C(=C1)C(B1OC(C)(C)C(C)(C)O1)=C4
InChIInChI=1S/C30H39BO2/c1-27(2,3)21-13-18-11-12-19-14-22(28(4,5)6)17-23-24(16-20(15-21)25(18)26(19)23)31-32-29(7,8)30(9,10)33-31/h11-12,14-17,26H,13H2,1-10H3
InChIKeyIOKJYYZHOMYVQE-UHFFFAOYSA-N
MW442.45 g/mol
LogP7.63
Rot. Bonds1

About 2-(2,7-ditert-butyl-8,10b-dihydropyren-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(2,7-ditert-butyl-8,10b-dihydropyren-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 162419251) has the molecular formula C30H39BO2 and a molecular weight of 442.45 g/mol. Its IUPAC name is 2-(2,7-ditert-butyl-8,10b-dihydropyren-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(2,7-ditert-butyl-8,10b-dihydropyren-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID162419251
Molecular FormulaC30H39BO2
Molecular Weight442.45 g/mol
Exact Mass442.30
IUPAC Name2-(2,7-ditert-butyl-8,10b-dihydropyren-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)(C)C1=CC2=CC=C3CC(C(C)(C)C)=CC4=C3C2C(=C1)C(B1OC(C)(C)C(C)(C)O1)=C4
InChIInChI=1S/C30H39BO2/c1-27(2,3)21-13-18-11-12-19-14-22(28(4,5)6)17-23-24(16-20(15-21)25(18)26(19)23)31-32-29(7,8)30(9,10)33-31/h11-12,14-17,26H,13H2,1-10H3
InChIKeyIOKJYYZHOMYVQE-UHFFFAOYSA-N
XLogP7.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.45
LogP ≤ 57.63
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-[1-(4-Tert-butylcyclohexen-1-yl)propyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 166438768
4,4,5,5-tetramethyl-2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3,2-dioxaborolane
CID 102442726
2-[4-(4a,8a-Dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 88544661
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
2-(1,2,5,6,8a,12a-Hexahydrobenzo[g]phenanthren-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123567481
2-[4-(4,4-Dimethylcyclohexyl)cyclohex-1-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140748246
2-(3,4,4b,8a-Tetrahydrophenanthren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 143872522
2-[4-(4-Ethylidenecyclohexyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 145005978
2-(5,8a-Dihydropyren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 161485060

Frequently Asked Questions

What is the IUPAC name of 2-(2,7-ditert-butyl-8,10b-dihydropyren-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(2,7-ditert-butyl-8,10b-dihydropyren-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 162419251) is 2-(2,7-ditert-butyl-8,10b-dihydropyren-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(2,7-ditert-butyl-8,10b-dihydropyren-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(2,7-ditert-butyl-8,10b-dihydropyren-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(C)(C)C1=CC2=CC=C3CC(C(C)(C)C)=CC4=C3C2C(=C1)C(B1OC(C)(C)C(C)(C)O1)=C4.
What is the InChIKey of 2-(2,7-ditert-butyl-8,10b-dihydropyren-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is IOKJYYZHOMYVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39BO2/c1-27(2,3)21-13-18-11-12-19-14-22(28(4,5)6)17-23-24(16-20(15-21)25(18)26(19)23)31-32-29(7,8)30(9,10)33-31/h11-12,14-17,26H,13H2,1-10H3.
What are the key properties of 2-(2,7-ditert-butyl-8,10b-dihydropyren-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(2,7-ditert-butyl-8,10b-dihydropyren-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 442.45 g/mol, XLogP of 7.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,7-ditert-butyl-8,10b-dihydropyren-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 162419251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).