1-bromopyrene;2-(6-bromopyren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C50H53B3Br2O6 — CID 157385617

IUPAC1-bromopyrene;2-(6-bromopyren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1ccc2ccc3cccc4ccc1c2c34.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cc3ccc4ccc(Br)c5ccc(c2)c3c45)OC1(C)C
InChIInChI=1S/C22H20BBrO2.C16H9Br.C12H24B2O4/c1-21(2)22(3,4)26-23(25-21)16-11-14-6-5-13-8-10-18(24)17-9-7-15(12-16)19(14)20(13)17;17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-12H,1-4H3;1-9H;1-8H3
InChIKeyBLJWHTDLCRIDPT-UHFFFAOYSA-N
MW942.21 g/mol
LogP13.24
Rot. Bonds2

About 1-bromopyrene;2-(6-bromopyren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

1-bromopyrene;2-(6-bromopyren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 157385617) has the molecular formula C50H53B3Br2O6 and a molecular weight of 942.21 g/mol. Its IUPAC name is 1-bromopyrene;2-(6-bromopyren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name1-bromopyrene;2-(6-bromopyren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID157385617
Molecular FormulaC50H53B3Br2O6
Molecular Weight942.21 g/mol
Exact Mass940.25
IUPAC Name1-bromopyrene;2-(6-bromopyren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1ccc2ccc3cccc4ccc1c2c34.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cc3ccc4ccc(Br)c5ccc(c2)c3c45)OC1(C)C
InChIInChI=1S/C22H20BBrO2.C16H9Br.C12H24B2O4/c1-21(2)22(3,4)26-23(25-21)16-11-14-6-5-13-8-10-18(24)17-9-7-15(12-16)19(14)20(13)17;17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-12H,1-4H3;1-9H;1-8H3
InChIKeyBLJWHTDLCRIDPT-UHFFFAOYSA-N
XLogP13.24
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.21
LogP ≤ 513.24
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'}

Analyze 1-bromopyrene;2-(6-bromopyren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-bromopyrene;2-(6-bromopyren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 1-bromopyrene;2-(6-bromopyren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 157385617) is 1-bromopyrene;2-(6-bromopyren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 1-bromopyrene;2-(6-bromopyren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 1-bromopyrene;2-(6-bromopyren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1ccc2ccc3cccc4ccc1c2c34.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cc3ccc4ccc(Br)c5ccc(c2)c3c45)OC1(C)C.
What is the InChIKey of 1-bromopyrene;2-(6-bromopyren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is BLJWHTDLCRIDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BBrO2.C16H9Br.C12H24B2O4/c1-21(2)22(3,4)26-23(25-21)16-11-14-6-5-13-8-10-18(24)17-9-7-15(12-16)19(14)20(13)17;17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-12H,1-4H3;1-9H;1-8H3.
What are the key properties of 1-bromopyrene;2-(6-bromopyren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
1-bromopyrene;2-(6-bromopyren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 942.21 g/mol, XLogP of 13.24, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromopyrene;2-(6-bromopyren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 157385617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).