2,4-bis(4-pyridin-4-ylphenyl)quinazoline;2,4-dichloroquinazoline;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine

C55H44BCl2N7O2 — CID 157341769

About 2,4-bis(4-pyridin-4-ylphenyl)quinazoline;2,4-dichloroquinazoline;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine

2,4-bis(4-pyridin-4-ylphenyl)quinazoline;2,4-dichloroquinazoline;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine (PubChem CID 157341769) has the molecular formula C55H44BCl2N7O2 and a molecular weight of 916.72 g/mol. Its IUPAC name is 2,4-bis(4-pyridin-4-ylphenyl)quinazoline;2,4-dichloroquinazoline;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine.

Molecular Properties

• Compound Name: 2,4-bis(4-pyridin-4-ylphenyl)quinazoline;2,4-dichloroquinazoline;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
• PubChem CID: 157341769
• Molecular Formula: C55H44BCl2N7O2
• Molecular Weight: 916.72 g/mol
• Exact Mass: 915.30
• IUPAC Name: 2,4-bis(4-pyridin-4-ylphenyl)quinazoline;2,4-dichloroquinazoline;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
• SMILES: CC1(C)OB(c2ccc(-c3ccncc3)cc2)OC1(C)C.Clc1nc(Cl)c2ccccc2n1.c1ccc2c(-c3ccc(-c4ccncc4)cc3)nc(-c3ccc(-c4ccncc4)cc3)nc2c1
• InChI: InChI=1S/C30H20N4.C17H20BNO2.C8H4Cl2N2/c1-2-4-28-27(3-1)29(25-9-5-21(6-10-25)23-13-17-31-18-14-23)34-30(33-28)26-11-7-22(8-12-26)24-15-19-32-20-16-24;1-16(2)17(3,4)21-18(20-16)15-7-5-13(6-8-15)14-9-11-19-12-10-14;9-7-5-3-1-2-4-6(5)11-8(10)12-7/h1-20H;5-12H,1-4H3;1-4H
• InChIKey: BGMCHOOLWYJLDV-UHFFFAOYSA-N
• XLogP: 13.07
• TPSA: 108.69 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.72
LogP ≤ 5	13.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-pyridin-4-ylphenyl)quinazoline;2,4-dichloroquinazoline;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?

The IUPAC name of 2,4-bis(4-pyridin-4-ylphenyl)quinazoline;2,4-dichloroquinazoline;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine (CID 157341769) is 2,4-bis(4-pyridin-4-ylphenyl)quinazoline;2,4-dichloroquinazoline;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine.

What is the SMILES notation for 2,4-bis(4-pyridin-4-ylphenyl)quinazoline;2,4-dichloroquinazoline;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?

The canonical SMILES for 2,4-bis(4-pyridin-4-ylphenyl)quinazoline;2,4-dichloroquinazoline;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine is CC1(C)OB(c2ccc(-c3ccncc3)cc2)OC1(C)C.Clc1nc(Cl)c2ccccc2n1.c1ccc2c(-c3ccc(-c4ccncc4)cc3)nc(-c3ccc(-c4ccncc4)cc3)nc2c1.

What is the InChIKey of 2,4-bis(4-pyridin-4-ylphenyl)quinazoline;2,4-dichloroquinazoline;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?

The InChIKey is BGMCHOOLWYJLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N4.C17H20BNO2.C8H4Cl2N2/c1-2-4-28-27(3-1)29(25-9-5-21(6-10-25)23-13-17-31-18-14-23)34-30(33-28)26-11-7-22(8-12-26)24-15-19-32-20-16-24;1-16(2)17(3,4)21-18(20-16)15-7-5-13(6-8-15)14-9-11-19-12-10-14;9-7-5-3-1-2-4-6(5)11-8(10)12-7/h1-20H;5-12H,1-4H3;1-4H.

What are the key properties of 2,4-bis(4-pyridin-4-ylphenyl)quinazoline;2,4-dichloroquinazoline;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?

2,4-bis(4-pyridin-4-ylphenyl)quinazoline;2,4-dichloroquinazoline;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine has a molecular weight of 916.72 g/mol, XLogP of 13.07, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis(4-pyridin-4-ylphenyl)quinazoline;2,4-dichloroquinazoline;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine is sourced from PubChem (CID 157341769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).