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

C40H35BN2O2 — CID 140745942

IUPAC4-[3-pyridin-4-yl-5-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]phenyl]pyridine
SMILESCC1(C)OB(c2cccc(-c3cccc(-c4cccc(-c5cc(-c6ccncc6)cc(-c6ccncc6)c5)c4)c3)c2)OC1(C)C
InChIInChI=1S/C40H35BN2O2/c1-39(2)40(3,4)45-41(44-39)38-13-7-12-34(27-38)32-10-5-8-30(22-32)31-9-6-11-33(23-31)37-25-35(28-14-18-42-19-15-28)24-36(26-37)29-16-20-43-21-17-29/h5-27H,1-4H3
InChIKeyCEKKAZYWBJLELH-UHFFFAOYSA-N
MW586.54 g/mol
LogP9.11
Rot. Bonds6

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

4-[3-pyridin-4-yl-5-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]phenyl]pyridine (PubChem CID 140745942) has the molecular formula C40H35BN2O2 and a molecular weight of 586.54 g/mol. Its IUPAC name is 4-[3-pyridin-4-yl-5-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]phenyl]pyridine.

Molecular Properties

Compound Name4-[3-pyridin-4-yl-5-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]phenyl]pyridine
PubChem CID140745942
Molecular FormulaC40H35BN2O2
Molecular Weight586.54 g/mol
Exact Mass586.28
IUPAC Name4-[3-pyridin-4-yl-5-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]phenyl]pyridine
SMILESCC1(C)OB(c2cccc(-c3cccc(-c4cccc(-c5cc(-c6ccncc6)cc(-c6ccncc6)c5)c4)c3)c2)OC1(C)C
InChIInChI=1S/C40H35BN2O2/c1-39(2)40(3,4)45-41(44-39)38-13-7-12-34(27-38)32-10-5-8-30(22-32)31-9-6-11-33(23-31)37-25-35(28-14-18-42-19-15-28)24-36(26-37)29-16-20-43-21-17-29/h5-27H,1-4H3
InChIKeyCEKKAZYWBJLELH-UHFFFAOYSA-N
XLogP9.11
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.54
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
but-(2E)-en-1,4-diyl-1,1'-bis(4-(3-phenylpropyl)-pyridinium) dibromide (10)
CID 52914674
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
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
Diphenyl-bis[4-(pyridin-3-yl)phenyl]silane
CID 89499878
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 4-[3-pyridin-4-yl-5-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]phenyl]pyridine?
The IUPAC name of 4-[3-pyridin-4-yl-5-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]phenyl]pyridine (CID 140745942) is 4-[3-pyridin-4-yl-5-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]phenyl]pyridine.
What is the SMILES notation for 4-[3-pyridin-4-yl-5-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]phenyl]pyridine?
The canonical SMILES for 4-[3-pyridin-4-yl-5-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]phenyl]pyridine is CC1(C)OB(c2cccc(-c3cccc(-c4cccc(-c5cc(-c6ccncc6)cc(-c6ccncc6)c5)c4)c3)c2)OC1(C)C.
What is the InChIKey of 4-[3-pyridin-4-yl-5-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]phenyl]pyridine?
The InChIKey is CEKKAZYWBJLELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35BN2O2/c1-39(2)40(3,4)45-41(44-39)38-13-7-12-34(27-38)32-10-5-8-30(22-32)31-9-6-11-33(23-31)37-25-35(28-14-18-42-19-15-28)24-36(26-37)29-16-20-43-21-17-29/h5-27H,1-4H3.
What are the key properties of 4-[3-pyridin-4-yl-5-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]phenyl]pyridine?
4-[3-pyridin-4-yl-5-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]phenyl]pyridine has a molecular weight of 586.54 g/mol, XLogP of 9.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-pyridin-4-yl-5-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]phenyl]pyridine is sourced from PubChem (CID 140745942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).