3-[3-[3-[3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-5-pyridin-3-ylphenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine

C39H38B2N2O4 — CID 145280953

IUPAC3-[3-[3-[3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-5-pyridin-3-ylphenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
SMILESCC1(C)OB(c2cc(-c3cccnc3)cc(-c3cccc(-c4cc(B5OC6(C)CC6(C)O5)cc(-c5cccnc5)c4)c3)c2)OC1(C)C
InChIInChI=1S/C39H38B2N2O4/c1-36(2)37(3,4)45-40(44-36)34-19-30(17-32(21-34)28-12-8-14-42-23-28)26-10-7-11-27(16-26)31-18-33(29-13-9-15-43-24-29)22-35(20-31)41-46-38(5)25-39(38,6)47-41/h7-24H,25H2,1-6H3
InChIKeyRQPUWHZPLFXKIL-UHFFFAOYSA-N
MW620.37 g/mol
LogP7.11
Rot. Bonds6

About 3-[3-[3-[3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-5-pyridin-3-ylphenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine

3-[3-[3-[3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-5-pyridin-3-ylphenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine (PubChem CID 145280953) has the molecular formula C39H38B2N2O4 and a molecular weight of 620.37 g/mol. Its IUPAC name is 3-[3-[3-[3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-5-pyridin-3-ylphenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine.

Molecular Properties

Compound Name3-[3-[3-[3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-5-pyridin-3-ylphenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
PubChem CID145280953
Molecular FormulaC39H38B2N2O4
Molecular Weight620.37 g/mol
Exact Mass620.30
IUPAC Name3-[3-[3-[3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-5-pyridin-3-ylphenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
SMILESCC1(C)OB(c2cc(-c3cccnc3)cc(-c3cccc(-c4cc(B5OC6(C)CC6(C)O5)cc(-c5cccnc5)c4)c3)c2)OC1(C)C
InChIInChI=1S/C39H38B2N2O4/c1-36(2)37(3,4)45-40(44-36)34-19-30(17-32(21-34)28-12-8-14-42-23-28)26-10-7-11-27(16-26)31-18-33(29-13-9-15-43-24-29)22-35(20-31)41-46-38(5)25-39(38,6)47-41/h7-24H,25H2,1-6H3
InChIKeyRQPUWHZPLFXKIL-UHFFFAOYSA-N
XLogP7.11
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.37
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-[3-[3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-5-pyridin-3-ylphenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-5-pyridin-3-ylphenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?
The IUPAC name of 3-[3-[3-[3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-5-pyridin-3-ylphenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine (CID 145280953) is 3-[3-[3-[3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-5-pyridin-3-ylphenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine.
What is the SMILES notation for 3-[3-[3-[3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-5-pyridin-3-ylphenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?
The canonical SMILES for 3-[3-[3-[3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-5-pyridin-3-ylphenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine is CC1(C)OB(c2cc(-c3cccnc3)cc(-c3cccc(-c4cc(B5OC6(C)CC6(C)O5)cc(-c5cccnc5)c4)c3)c2)OC1(C)C.
What is the InChIKey of 3-[3-[3-[3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-5-pyridin-3-ylphenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?
The InChIKey is RQPUWHZPLFXKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38B2N2O4/c1-36(2)37(3,4)45-40(44-36)34-19-30(17-32(21-34)28-12-8-14-42-23-28)26-10-7-11-27(16-26)31-18-33(29-13-9-15-43-24-29)22-35(20-31)41-46-38(5)25-39(38,6)47-41/h7-24H,25H2,1-6H3.
What are the key properties of 3-[3-[3-[3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-5-pyridin-3-ylphenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?
3-[3-[3-[3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-5-pyridin-3-ylphenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine has a molecular weight of 620.37 g/mol, XLogP of 7.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-5-pyridin-3-ylphenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine is sourced from PubChem (CID 145280953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).