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

C34H33BN2O2 — CID 90266999

IUPAC2-[4-[4-(4-pyridin-2-ylcyclohexa-1,5-dien-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
SMILESCC1(C)OB(c2cc(-c3ccc(-c4ccccn4)cc3)ccc2C2=CCC(c3ccccn3)C=C2)OC1(C)C
InChIInChI=1S/C34H33BN2O2/c1-33(2)34(3,4)39-35(38-33)30-23-28(24-11-15-26(16-12-24)31-9-5-7-21-36-31)19-20-29(30)25-13-17-27(18-14-25)32-10-6-8-22-37-32/h5-17,19-23,27H,18H2,1-4H3
InChIKeyJWZMABCIPWMSNP-UHFFFAOYSA-N
MW512.46 g/mol
LogP7.24
Rot. Bonds5

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

2-[4-[4-(4-pyridin-2-ylcyclohexa-1,5-dien-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine (PubChem CID 90266999) has the molecular formula C34H33BN2O2 and a molecular weight of 512.46 g/mol. Its IUPAC name is 2-[4-[4-(4-pyridin-2-ylcyclohexa-1,5-dien-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine.

Molecular Properties

Compound Name2-[4-[4-(4-pyridin-2-ylcyclohexa-1,5-dien-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
PubChem CID90266999
Molecular FormulaC34H33BN2O2
Molecular Weight512.46 g/mol
Exact Mass512.26
IUPAC Name2-[4-[4-(4-pyridin-2-ylcyclohexa-1,5-dien-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
SMILESCC1(C)OB(c2cc(-c3ccc(-c4ccccn4)cc3)ccc2C2=CCC(c3ccccn3)C=C2)OC1(C)C
InChIInChI=1S/C34H33BN2O2/c1-33(2)34(3,4)39-35(38-33)30-23-28(24-11-15-26(16-12-24)31-9-5-7-21-36-31)19-20-29(30)25-13-17-27(18-14-25)32-10-6-8-22-37-32/h5-17,19-23,27H,18H2,1-4H3
InChIKeyJWZMABCIPWMSNP-UHFFFAOYSA-N
XLogP7.24
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.46
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-pyridin-2-ylcyclohexa-1,5-dien-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine?
The IUPAC name of 2-[4-[4-(4-pyridin-2-ylcyclohexa-1,5-dien-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine (CID 90266999) is 2-[4-[4-(4-pyridin-2-ylcyclohexa-1,5-dien-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine.
What is the SMILES notation for 2-[4-[4-(4-pyridin-2-ylcyclohexa-1,5-dien-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine?
The canonical SMILES for 2-[4-[4-(4-pyridin-2-ylcyclohexa-1,5-dien-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine is CC1(C)OB(c2cc(-c3ccc(-c4ccccn4)cc3)ccc2C2=CCC(c3ccccn3)C=C2)OC1(C)C.
What is the InChIKey of 2-[4-[4-(4-pyridin-2-ylcyclohexa-1,5-dien-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine?
The InChIKey is JWZMABCIPWMSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33BN2O2/c1-33(2)34(3,4)39-35(38-33)30-23-28(24-11-15-26(16-12-24)31-9-5-7-21-36-31)19-20-29(30)25-13-17-27(18-14-25)32-10-6-8-22-37-32/h5-17,19-23,27H,18H2,1-4H3.
What are the key properties of 2-[4-[4-(4-pyridin-2-ylcyclohexa-1,5-dien-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine?
2-[4-[4-(4-pyridin-2-ylcyclohexa-1,5-dien-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine has a molecular weight of 512.46 g/mol, XLogP of 7.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-pyridin-2-ylcyclohexa-1,5-dien-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine is sourced from PubChem (CID 90266999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).