3-[3-[3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine

C40H42B2N2O4 — CID 147010691

IUPAC3-[3-[3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
SMILESCC1(C)OB(c2cc(-c3cccnc3)cc(-c3cccc(-c4cc(B5OC(C)(C)C(C)(C)O5)cc(-c5cccnc5)c4)c3)c2)OC1(C)C
InChIInChI=1S/C40H42B2N2O4/c1-37(2)38(3,4)46-41(45-37)35-21-31(19-33(23-35)29-14-10-16-43-25-29)27-12-9-13-28(18-27)32-20-34(30-15-11-17-44-26-30)24-36(22-32)42-47-39(5,6)40(7,8)48-42/h9-26H,1-8H3
InChIKeyATURGWHTQPREOP-UHFFFAOYSA-N
MW636.41 g/mol
LogP7.74
Rot. Bonds6

About 3-[3-[3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine

3-[3-[3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine (PubChem CID 147010691) has the molecular formula C40H42B2N2O4 and a molecular weight of 636.41 g/mol. Its IUPAC name is 3-[3-[3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine.

Molecular Properties

Compound Name3-[3-[3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
PubChem CID147010691
Molecular FormulaC40H42B2N2O4
Molecular Weight636.41 g/mol
Exact Mass636.33
IUPAC Name3-[3-[3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
SMILESCC1(C)OB(c2cc(-c3cccnc3)cc(-c3cccc(-c4cc(B5OC(C)(C)C(C)(C)O5)cc(-c5cccnc5)c4)c3)c2)OC1(C)C
InChIInChI=1S/C40H42B2N2O4/c1-37(2)38(3,4)46-41(45-37)35-21-31(19-33(23-35)29-14-10-16-43-25-29)27-12-9-13-28(18-27)32-20-34(30-15-11-17-44-26-30)24-36(22-32)42-47-39(5,6)40(7,8)48-42/h9-26H,1-8H3
InChIKeyATURGWHTQPREOP-UHFFFAOYSA-N
XLogP7.74
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.41
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?
The IUPAC name of 3-[3-[3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine (CID 147010691) is 3-[3-[3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?
The canonical SMILES for 3-[3-[3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine is CC1(C)OB(c2cc(-c3cccnc3)cc(-c3cccc(-c4cc(B5OC(C)(C)C(C)(C)O5)cc(-c5cccnc5)c4)c3)c2)OC1(C)C.
What is the InChIKey of 3-[3-[3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?
The InChIKey is ATURGWHTQPREOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42B2N2O4/c1-37(2)38(3,4)46-41(45-37)35-21-31(19-33(23-35)29-14-10-16-43-25-29)27-12-9-13-28(18-27)32-20-34(30-15-11-17-44-26-30)24-36(22-32)42-47-39(5,6)40(7,8)48-42/h9-26H,1-8H3.
What are the key properties of 3-[3-[3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?
3-[3-[3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine has a molecular weight of 636.41 g/mol, XLogP of 7.74, 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-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine is sourced from PubChem (CID 147010691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).