6-bromo-3-(3-isocyanophenyl)imidazo[1,5-a]pyridine;3-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C46H52B3BrN6O6 — CID 160718899

IUPAC6-bromo-3-(3-isocyanophenyl)imidazo[1,5-a]pyridine;3-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.[C-]#[N+]c1cccc(-c2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cn23)c1.[C-]#[N+]c1cccc(-c2ncc3ccc(Br)cn23)c1
InChIInChI=1S/C20H20BN3O2.C14H8BrN3.C12H24B2O4/c1-19(2)20(3,4)26-21(25-19)15-9-10-17-12-23-18(24(17)13-15)14-7-6-8-16(11-14)22-5;1-16-12-4-2-3-10(7-12)14-17-8-13-6-5-11(15)9-18(13)14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h6-13H,1-4H3;2-9H;1-8H3
InChIKeyRSVLETFQSQZURQ-UHFFFAOYSA-N
MW897.30 g/mol
LogP10.42
Rot. Bonds4

About 6-bromo-3-(3-isocyanophenyl)imidazo[1,5-a]pyridine;3-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

6-bromo-3-(3-isocyanophenyl)imidazo[1,5-a]pyridine;3-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 160718899) has the molecular formula C46H52B3BrN6O6 and a molecular weight of 897.30 g/mol. Its IUPAC name is 6-bromo-3-(3-isocyanophenyl)imidazo[1,5-a]pyridine;3-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name6-bromo-3-(3-isocyanophenyl)imidazo[1,5-a]pyridine;3-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID160718899
Molecular FormulaC46H52B3BrN6O6
Molecular Weight897.30 g/mol
Exact Mass896.34
IUPAC Name6-bromo-3-(3-isocyanophenyl)imidazo[1,5-a]pyridine;3-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.[C-]#[N+]c1cccc(-c2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cn23)c1.[C-]#[N+]c1cccc(-c2ncc3ccc(Br)cn23)c1
InChIInChI=1S/C20H20BN3O2.C14H8BrN3.C12H24B2O4/c1-19(2)20(3,4)26-21(25-19)15-9-10-17-12-23-18(24(17)13-15)14-7-6-8-16(11-14)22-5;1-16-12-4-2-3-10(7-12)14-17-8-13-6-5-11(15)9-18(13)14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h6-13H,1-4H3;2-9H;1-8H3
InChIKeyRSVLETFQSQZURQ-UHFFFAOYSA-N
XLogP10.42
TPSA98.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.30
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(3-isocyanophenyl)imidazo[1,5-a]pyridine;3-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine;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 6-bromo-3-(3-isocyanophenyl)imidazo[1,5-a]pyridine;3-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 160718899) is 6-bromo-3-(3-isocyanophenyl)imidazo[1,5-a]pyridine;3-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine;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 6-bromo-3-(3-isocyanophenyl)imidazo[1,5-a]pyridine;3-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine;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 6-bromo-3-(3-isocyanophenyl)imidazo[1,5-a]pyridine;3-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.[C-]#[N+]c1cccc(-c2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cn23)c1.[C-]#[N+]c1cccc(-c2ncc3ccc(Br)cn23)c1.
What is the InChIKey of 6-bromo-3-(3-isocyanophenyl)imidazo[1,5-a]pyridine;3-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is RSVLETFQSQZURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BN3O2.C14H8BrN3.C12H24B2O4/c1-19(2)20(3,4)26-21(25-19)15-9-10-17-12-23-18(24(17)13-15)14-7-6-8-16(11-14)22-5;1-16-12-4-2-3-10(7-12)14-17-8-13-6-5-11(15)9-18(13)14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h6-13H,1-4H3;2-9H;1-8H3.
What are the key properties of 6-bromo-3-(3-isocyanophenyl)imidazo[1,5-a]pyridine;3-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
6-bromo-3-(3-isocyanophenyl)imidazo[1,5-a]pyridine;3-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine;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 897.30 g/mol, XLogP of 10.42, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(3-isocyanophenyl)imidazo[1,5-a]pyridine;3-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine;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 160718899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).