2,4-bis(4-quinolin-8-ylphenyl)quinazoline;2,4-dichloroquinazoline;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline

C67H50BCl2N7O2 — CID 158569015

About 2,4-bis(4-quinolin-8-ylphenyl)quinazoline;2,4-dichloroquinazoline;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline

2,4-bis(4-quinolin-8-ylphenyl)quinazoline;2,4-dichloroquinazoline;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline (PubChem CID 158569015) has the molecular formula C67H50BCl2N7O2 and a molecular weight of 1066.90 g/mol. Its IUPAC name is 2,4-bis(4-quinolin-8-ylphenyl)quinazoline;2,4-dichloroquinazoline;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline.

Molecular Properties

• Compound Name: 2,4-bis(4-quinolin-8-ylphenyl)quinazoline;2,4-dichloroquinazoline;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
• PubChem CID: 158569015
• Molecular Formula: C67H50BCl2N7O2
• Molecular Weight: 1066.90 g/mol
• Exact Mass: 1065.35
• IUPAC Name: 2,4-bis(4-quinolin-8-ylphenyl)quinazoline;2,4-dichloroquinazoline;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
• SMILES: CC1(C)OB(c2ccc(-c3cccc4cccnc34)cc2)OC1(C)C.Clc1nc(Cl)c2ccccc2n1.c1cnc2c(-c3ccc(-c4nc(-c5ccc(-c6cccc7cccnc67)cc5)c5ccccc5n4)cc3)cccc2c1
• InChI: InChI=1S/C38H24N4.C21H22BNO2.C8H4Cl2N2/c1-2-14-34-33(11-1)37(29-19-15-25(16-20-29)31-12-3-7-27-9-5-23-39-35(27)31)42-38(41-34)30-21-17-26(18-22-30)32-13-4-8-28-10-6-24-40-36(28)32;1-20(2)21(3,4)25-22(24-20)17-12-10-15(11-13-17)18-9-5-7-16-8-6-14-23-19(16)18;9-7-5-3-1-2-4-6(5)11-8(10)12-7/h1-24H;5-14H,1-4H3;1-4H
• InChIKey: HRVUDMSBTJSSAD-UHFFFAOYSA-N
• XLogP: 16.53
• TPSA: 108.69 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1066.90
LogP ≤ 5	16.53
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-quinolin-8-ylphenyl)quinazoline;2,4-dichloroquinazoline;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline?

The IUPAC name of 2,4-bis(4-quinolin-8-ylphenyl)quinazoline;2,4-dichloroquinazoline;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline (CID 158569015) is 2,4-bis(4-quinolin-8-ylphenyl)quinazoline;2,4-dichloroquinazoline;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline.

What is the SMILES notation for 2,4-bis(4-quinolin-8-ylphenyl)quinazoline;2,4-dichloroquinazoline;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline?

The canonical SMILES for 2,4-bis(4-quinolin-8-ylphenyl)quinazoline;2,4-dichloroquinazoline;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline is CC1(C)OB(c2ccc(-c3cccc4cccnc34)cc2)OC1(C)C.Clc1nc(Cl)c2ccccc2n1.c1cnc2c(-c3ccc(-c4nc(-c5ccc(-c6cccc7cccnc67)cc5)c5ccccc5n4)cc3)cccc2c1.

What is the InChIKey of 2,4-bis(4-quinolin-8-ylphenyl)quinazoline;2,4-dichloroquinazoline;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline?

The InChIKey is HRVUDMSBTJSSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24N4.C21H22BNO2.C8H4Cl2N2/c1-2-14-34-33(11-1)37(29-19-15-25(16-20-29)31-12-3-7-27-9-5-23-39-35(27)31)42-38(41-34)30-21-17-26(18-22-30)32-13-4-8-28-10-6-24-40-36(28)32;1-20(2)21(3,4)25-22(24-20)17-12-10-15(11-13-17)18-9-5-7-16-8-6-14-23-19(16)18;9-7-5-3-1-2-4-6(5)11-8(10)12-7/h1-24H;5-14H,1-4H3;1-4H.

What are the key properties of 2,4-bis(4-quinolin-8-ylphenyl)quinazoline;2,4-dichloroquinazoline;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline?

2,4-bis(4-quinolin-8-ylphenyl)quinazoline;2,4-dichloroquinazoline;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline has a molecular weight of 1066.90 g/mol, XLogP of 16.53, 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-quinolin-8-ylphenyl)quinazoline;2,4-dichloroquinazoline;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline is sourced from PubChem (CID 158569015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).