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

C40H41BN2O2 — CID 91498762

IUPAC3-[3-[3-[3-(3,4-dihydropyridin-5-yl)phenyl]-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine
SMILESCC1(C)OB(C2=CCCC(C3=CC(c4cccc(C5=CN=CCC5)c4)=CC(c4cccc(-c5cccnc5)c4)C3)=C2)OC1(C)C
InChIInChI=1S/C40H41BN2O2/c1-39(2)40(3,4)45-41(44-39)38-17-7-14-32(25-38)37-23-35(30-12-5-10-28(20-30)33-15-8-18-42-26-33)22-36(24-37)31-13-6-11-29(21-31)34-16-9-19-43-27-34/h5-6,8,10-13,15,17-22,24-27,35H,7,9,14,16,23H2,1-4H3
InChIKeyXQZCBIZILLMUEB-UHFFFAOYSA-N
MW592.59 g/mol
LogP9.73
Rot. Bonds6

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

3-[3-[3-[3-(3,4-dihydropyridin-5-yl)phenyl]-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine (PubChem CID 91498762) has the molecular formula C40H41BN2O2 and a molecular weight of 592.59 g/mol. Its IUPAC name is 3-[3-[3-[3-(3,4-dihydropyridin-5-yl)phenyl]-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine.

Molecular Properties

Compound Name3-[3-[3-[3-(3,4-dihydropyridin-5-yl)phenyl]-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine
PubChem CID91498762
Molecular FormulaC40H41BN2O2
Molecular Weight592.59 g/mol
Exact Mass592.33
IUPAC Name3-[3-[3-[3-(3,4-dihydropyridin-5-yl)phenyl]-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine
SMILESCC1(C)OB(C2=CCCC(C3=CC(c4cccc(C5=CN=CCC5)c4)=CC(c4cccc(-c5cccnc5)c4)C3)=C2)OC1(C)C
InChIInChI=1S/C40H41BN2O2/c1-39(2)40(3,4)45-41(44-39)38-17-7-14-32(25-38)37-23-35(30-12-5-10-28(20-30)33-15-8-18-42-26-33)22-36(24-37)31-13-6-11-29(21-31)34-16-9-19-43-27-34/h5-6,8,10-13,15,17-22,24-27,35H,7,9,14,16,23H2,1-4H3
InChIKeyXQZCBIZILLMUEB-UHFFFAOYSA-N
XLogP9.73
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.59
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-[3-[3-(3,4-dihydropyridin-5-yl)phenyl]-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine with MolForge

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Related Compounds

6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
CID 16102695
5-Methylpyridine-2-boronic acid, pinacol ester
CID 42614587
2-Phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 45786526
2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)pyridine
CID 53482118
3-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)pyridine
CID 52915461
3-((E)-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl)pyridine
CID 57982716
2-(4-Fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 44755190
2-(4-Fluorophenyl)pyridine-4-boronic acid pinacol ester
CID 45786006
4-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 57416227
2-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)pyridine
CID 57668831
4-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 58526497
8-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
CID 74789438

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[3-(3,4-dihydropyridin-5-yl)phenyl]-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine?
The IUPAC name of 3-[3-[3-[3-(3,4-dihydropyridin-5-yl)phenyl]-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine (CID 91498762) is 3-[3-[3-[3-(3,4-dihydropyridin-5-yl)phenyl]-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine.
What is the SMILES notation for 3-[3-[3-[3-(3,4-dihydropyridin-5-yl)phenyl]-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine?
The canonical SMILES for 3-[3-[3-[3-(3,4-dihydropyridin-5-yl)phenyl]-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine is CC1(C)OB(C2=CCCC(C3=CC(c4cccc(C5=CN=CCC5)c4)=CC(c4cccc(-c5cccnc5)c4)C3)=C2)OC1(C)C.
What is the InChIKey of 3-[3-[3-[3-(3,4-dihydropyridin-5-yl)phenyl]-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine?
The InChIKey is XQZCBIZILLMUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41BN2O2/c1-39(2)40(3,4)45-41(44-39)38-17-7-14-32(25-38)37-23-35(30-12-5-10-28(20-30)33-15-8-18-42-26-33)22-36(24-37)31-13-6-11-29(21-31)34-16-9-19-43-27-34/h5-6,8,10-13,15,17-22,24-27,35H,7,9,14,16,23H2,1-4H3.
What are the key properties of 3-[3-[3-[3-(3,4-dihydropyridin-5-yl)phenyl]-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine?
3-[3-[3-[3-(3,4-dihydropyridin-5-yl)phenyl]-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine has a molecular weight of 592.59 g/mol, XLogP of 9.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[3-(3,4-dihydropyridin-5-yl)phenyl]-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine is sourced from PubChem (CID 91498762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).