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

C28H31B2NO4 — CID 70670361

IUPAC3-[3-[3-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
SMILESC=C1OB(c2cc(B3OC(C)(C)C(C)(C)O3)cc(-c3cccc(-c4cccnc4)c3)c2)OC1(C)C
InChIInChI=1S/C28H31B2NO4/c1-19-26(2,3)33-29(32-19)24-15-23(16-25(17-24)30-34-27(4,5)28(6,7)35-30)21-11-8-10-20(14-21)22-12-9-13-31-18-22/h8-18H,1H2,2-7H3
InChIKeyLYZOSHAUSWLUPU-UHFFFAOYSA-N
MW467.18 g/mol
LogP4.75
Rot. Bonds4

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

3-[3-[3-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine (PubChem CID 70670361) has the molecular formula C28H31B2NO4 and a molecular weight of 467.18 g/mol. Its IUPAC name is 3-[3-[3-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine.

Molecular Properties

Compound Name3-[3-[3-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
PubChem CID70670361
Molecular FormulaC28H31B2NO4
Molecular Weight467.18 g/mol
Exact Mass467.24
IUPAC Name3-[3-[3-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
SMILESC=C1OB(c2cc(B3OC(C)(C)C(C)(C)O3)cc(-c3cccc(-c4cccnc4)c3)c2)OC1(C)C
InChIInChI=1S/C28H31B2NO4/c1-19-26(2,3)33-29(32-19)24-15-23(16-25(17-24)30-34-27(4,5)28(6,7)35-30)21-11-8-10-20(14-21)22-12-9-13-31-18-22/h8-18H,1H2,2-7H3
InChIKeyLYZOSHAUSWLUPU-UHFFFAOYSA-N
XLogP4.75
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.18
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 59638589
3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
CID 155691422
3-[3-[3-chloro-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;1,3-dibromo-5-chlorobenzene;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;hydrofluoride
CID 158705411
2-[3-(3,5-diphenylphenyl)-5-(3-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140796929
potassium;3-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]-5-[3-[3-(3-phenylphenyl)-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;3,5-dibromopyridine;hydride;molecular iodine;3-[3-[3-(3-pyridin-3-ylphenyl)-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyridine
CID 159677273
2-[3,5-bis(3,5-diphenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140797005
4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 57416227
2-[3-(3,5-diphenylphenyl)-5-(4-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140863932
2-[3,5-bis(4-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123189589
2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5-methylidene-1,3,2-dioxaborolane
CID 89097531
benzene;3-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-5-pyridin-3-ylphenyl]pyridine
CID 158338475
4,4,5,5-tetramethyl-2-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 123477261

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine?
The IUPAC name of 3-[3-[3-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine (CID 70670361) is 3-[3-[3-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine.
What is the SMILES notation for 3-[3-[3-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine?
The canonical SMILES for 3-[3-[3-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine is C=C1OB(c2cc(B3OC(C)(C)C(C)(C)O3)cc(-c3cccc(-c4cccnc4)c3)c2)OC1(C)C.
What is the InChIKey of 3-[3-[3-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine?
The InChIKey is LYZOSHAUSWLUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31B2NO4/c1-19-26(2,3)33-29(32-19)24-15-23(16-25(17-24)30-34-27(4,5)28(6,7)35-30)21-11-8-10-20(14-21)22-12-9-13-31-18-22/h8-18H,1H2,2-7H3.
What are the key properties of 3-[3-[3-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine?
3-[3-[3-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine has a molecular weight of 467.18 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine is sourced from PubChem (CID 70670361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).