4,4,5,5-tetramethyl-2-pyren-2-yl-1,3,2-dioxaborolane

C66H63B3O6 — CID 139146026

IUPAC4,4,5,5-tetramethyl-2-pyren-2-yl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc3ccc4cccc5ccc(c2)c3c45)OC1(C)C.CC1(C)OB(c2cc3ccc4cccc5ccc(c2)c3c45)OC1(C)C.CC1(C)OB(c2cc3ccc4cccc5ccc(c2)c3c45)OC1(C)C
InChIInChI=1S/3C22H21BO2/c3*1-21(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/h3*5-13H,1-4H3
InChIKeyFLFIKBBCKLHGOI-UHFFFAOYSA-N
MW984.66 g/mol
LogP14.65
Rot. Bonds3

About 4,4,5,5-tetramethyl-2-pyren-2-yl-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-pyren-2-yl-1,3,2-dioxaborolane (PubChem CID 139146026) has the molecular formula C66H63B3O6 and a molecular weight of 984.66 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-pyren-2-yl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-pyren-2-yl-1,3,2-dioxaborolane
PubChem CID139146026
Molecular FormulaC66H63B3O6
Molecular Weight984.66 g/mol
Exact Mass984.49
IUPAC Name4,4,5,5-tetramethyl-2-pyren-2-yl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc3ccc4cccc5ccc(c2)c3c45)OC1(C)C.CC1(C)OB(c2cc3ccc4cccc5ccc(c2)c3c45)OC1(C)C.CC1(C)OB(c2cc3ccc4cccc5ccc(c2)c3c45)OC1(C)C
InChIInChI=1S/3C22H21BO2/c3*1-21(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/h3*5-13H,1-4H3
InChIKeyFLFIKBBCKLHGOI-UHFFFAOYSA-N
XLogP14.65
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.66
LogP ≤ 514.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(1,1,2,2-tetramethylacenaphthylen-4-yl)-1,3,2-dioxaborolane
CID 177264639
5,5-dimethyl-2-pyren-1-yl-1,3,2-dioxaborinane;4,4,5,5-tetramethyl-2-pyren-1-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]-1,3,2-dioxaborolane
CID 162240343
2-(5-bromo-4-methylnaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169132131
15-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene
CID 123495729
2,5-ditert-butylperylene;2-[8,11-ditert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)perylen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;perylene;bis(2,5,8,11-tetratert-butylperylene);4,4,5,5-tetramethyl-2-(5,8,11-tritert-butylperylen-2-yl)-1,3,2-dioxaborolane;2,5,8-tritert-butylperylene
CID 159980923
4,4,5,5-tetramethyl-2-phenanthren-4-yl-1,3,2-dioxaborolane
CID 133058867
4,4,5,5-tetramethyl-2-(3-naphthalen-2-ylphenyl)-1,3,2-dioxaborolane
CID 164886110
4,4,5,5-tetramethyl-2-[5,5,21,21-tetraethyl-27-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9,11,13(34),14,16,18,23,25,27,29(33),30-hexadecaenyl]-1,3,2-dioxaborolane
CID 58233478
4,4,5,5-tetramethyl-2-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-yl-1,3,2-dioxaborolane
CID 155639948
4,4,5,5-tetramethyl-2-(8-naphthalen-1-ylnaphthalen-2-yl)-1,3,2-dioxaborolane
CID 176598706
4,4,5,5-tetramethyl-2-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane
CID 90065843
2-(7,8-difluoronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155630229

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-pyren-2-yl-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-pyren-2-yl-1,3,2-dioxaborolane (CID 139146026) is 4,4,5,5-tetramethyl-2-pyren-2-yl-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-pyren-2-yl-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-pyren-2-yl-1,3,2-dioxaborolane is CC1(C)OB(c2cc3ccc4cccc5ccc(c2)c3c45)OC1(C)C.CC1(C)OB(c2cc3ccc4cccc5ccc(c2)c3c45)OC1(C)C.CC1(C)OB(c2cc3ccc4cccc5ccc(c2)c3c45)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-pyren-2-yl-1,3,2-dioxaborolane?
The InChIKey is FLFIKBBCKLHGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/3C22H21BO2/c3*1-21(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/h3*5-13H,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-pyren-2-yl-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-pyren-2-yl-1,3,2-dioxaborolane has a molecular weight of 984.66 g/mol, XLogP of 14.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-pyren-2-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 139146026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).