3-[3-[3-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine

C41H39BN2O2 — CID 91074003

IUPAC3-[3-[3-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine
SMILESCC1C(B2OC(C)(C)C(C)(C)O2)=CC=CC1c1cc(-c2cccc(-c3cccnc3)c2)cc(-c2cccc(-c3cccnc3)c2)c1
InChIInChI=1S/C41H39BN2O2/c1-28-38(17-8-18-39(28)42-45-40(2,3)41(4,5)46-42)37-24-35(31-13-6-11-29(21-31)33-15-9-19-43-26-33)23-36(25-37)32-14-7-12-30(22-32)34-16-10-20-44-27-34/h6-28,38H,1-5H3
InChIKeyHNXQBUMUJPEGAY-UHFFFAOYSA-N
MW602.59 g/mol
LogP9.99
Rot. Bonds6

About 3-[3-[3-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine

3-[3-[3-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine (PubChem CID 91074003) has the molecular formula C41H39BN2O2 and a molecular weight of 602.59 g/mol. Its IUPAC name is 3-[3-[3-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine.

Molecular Properties

Compound Name3-[3-[3-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine
PubChem CID91074003
Molecular FormulaC41H39BN2O2
Molecular Weight602.59 g/mol
Exact Mass602.31
IUPAC Name3-[3-[3-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine
SMILESCC1C(B2OC(C)(C)C(C)(C)O2)=CC=CC1c1cc(-c2cccc(-c3cccnc3)c2)cc(-c2cccc(-c3cccnc3)c2)c1
InChIInChI=1S/C41H39BN2O2/c1-28-38(17-8-18-39(28)42-45-40(2,3)41(4,5)46-42)37-24-35(31-13-6-11-29(21-31)33-15-9-19-43-26-33)23-36(25-37)32-14-7-12-30(22-32)34-16-10-20-44-27-34/h6-28,38H,1-5H3
InChIKeyHNXQBUMUJPEGAY-UHFFFAOYSA-N
XLogP9.99
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.59
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-[3-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine with MolForge

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Related Compounds

1-[5-[3,5-Bis[5-(3-phenylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3-phenylpyridin-1-ium tribromide
CID 23729443
4-Cyclohexyl-1-[[3-[3-[(4-cyclohexylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide
CID 52951935
4-Phenyl-1-[[3-[3-[(4-phenylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide
CID 52952035
3-[2-(2-Phenylphenyl)-1-pyridin-3-ylethyl]pyridine
CID 67264691
6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
CID 16102695
2-Phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 45786526
4,4',4''-Tris[(3-methylphenyl)phenylamino]triphenylamine
CID 51358305
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-Phenyl-1-[5-[3-[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide
CID 24743185
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine?
The IUPAC name of 3-[3-[3-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine (CID 91074003) is 3-[3-[3-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine.
What is the SMILES notation for 3-[3-[3-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine?
The canonical SMILES for 3-[3-[3-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine is CC1C(B2OC(C)(C)C(C)(C)O2)=CC=CC1c1cc(-c2cccc(-c3cccnc3)c2)cc(-c2cccc(-c3cccnc3)c2)c1.
What is the InChIKey of 3-[3-[3-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine?
The InChIKey is HNXQBUMUJPEGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39BN2O2/c1-28-38(17-8-18-39(28)42-45-40(2,3)41(4,5)46-42)37-24-35(31-13-6-11-29(21-31)33-15-9-19-43-26-33)23-36(25-37)32-14-7-12-30(22-32)34-16-10-20-44-27-34/h6-28,38H,1-5H3.
What are the key properties of 3-[3-[3-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine?
3-[3-[3-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine has a molecular weight of 602.59 g/mol, XLogP of 9.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine is sourced from PubChem (CID 91074003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).