2-(4-bromophenyl)-4,6-diphenylpyrimidine;8-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]quinoline;8-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]quinoline

C118H82BBrN6O4 — CID 164961042

About 2-(4-bromophenyl)-4,6-diphenylpyrimidine;8-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]quinoline;8-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]quinoline

2-(4-bromophenyl)-4,6-diphenylpyrimidine;8-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]quinoline;8-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]quinoline (PubChem CID 164961042) has the molecular formula C118H82BBrN6O4 and a molecular weight of 1738.71 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4,6-diphenylpyrimidine;8-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]quinoline;8-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]quinoline.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)-4,6-diphenylpyrimidine;8-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]quinoline;8-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]quinoline
• PubChem CID: 164961042
• Molecular Formula: C118H82BBrN6O4
• Molecular Weight: 1738.71 g/mol
• Exact Mass: 1736.57
• IUPAC Name: 2-(4-bromophenyl)-4,6-diphenylpyrimidine;8-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]quinoline;8-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]quinoline
• SMILES: Brc1ccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1.CC1(C)OB(c2ccc3c(c2)C2(c4ccccc4Oc4ccccc42)c2cc(-c4cccc5cccnc45)ccc2-3)OC1(C)C.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)C4(c6ccccc6Oc6ccccc64)c4cc(-c6cccc7cccnc67)ccc4-5)cc3)n2)cc1
• InChI: InChI=1S/C56H35N3O.C40H32BNO3.C22H15BrN2/c1-3-13-37(14-4-1)50-35-51(38-15-5-2-6-16-38)59-55(58-50)40-26-24-36(25-27-40)41-28-30-44-45-31-29-42(43-19-11-17-39-18-12-32-57-54(39)43)34-49(45)56(48(44)33-41)46-20-7-9-22-52(46)60-53-23-10-8-21-47(53)56;1-38(2)39(3,4)45-41(44-38)27-19-21-30-29-20-18-26(28-13-9-11-25-12-10-22-42-37(25)28)23-33(29)40(34(30)24-27)31-14-5-7-16-35(31)43-36-17-8-6-15-32(36)40;23-19-13-11-18(12-14-19)22-24-20(16-7-3-1-4-8-16)15-21(25-22)17-9-5-2-6-10-17/h1-35H;5-24H,1-4H3;1-15H
• InChIKey: BVNFHFDSXVEDPX-UHFFFAOYSA-N
• XLogP: 28.74
• TPSA: 114.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1738.71
LogP ≤ 5	28.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4,6-diphenylpyrimidine;8-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]quinoline;8-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]quinoline?

The IUPAC name of 2-(4-bromophenyl)-4,6-diphenylpyrimidine;8-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]quinoline;8-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]quinoline (CID 164961042) is 2-(4-bromophenyl)-4,6-diphenylpyrimidine;8-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]quinoline;8-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]quinoline.

What is the SMILES notation for 2-(4-bromophenyl)-4,6-diphenylpyrimidine;8-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]quinoline;8-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]quinoline?

The canonical SMILES for 2-(4-bromophenyl)-4,6-diphenylpyrimidine;8-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]quinoline;8-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]quinoline is Brc1ccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1.CC1(C)OB(c2ccc3c(c2)C2(c4ccccc4Oc4ccccc42)c2cc(-c4cccc5cccnc45)ccc2-3)OC1(C)C.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)C4(c6ccccc6Oc6ccccc64)c4cc(-c6cccc7cccnc67)ccc4-5)cc3)n2)cc1.

What is the InChIKey of 2-(4-bromophenyl)-4,6-diphenylpyrimidine;8-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]quinoline;8-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]quinoline?

The InChIKey is BVNFHFDSXVEDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35N3O.C40H32BNO3.C22H15BrN2/c1-3-13-37(14-4-1)50-35-51(38-15-5-2-6-16-38)59-55(58-50)40-26-24-36(25-27-40)41-28-30-44-45-31-29-42(43-19-11-17-39-18-12-32-57-54(39)43)34-49(45)56(48(44)33-41)46-20-7-9-22-52(46)60-53-23-10-8-21-47(53)56;1-38(2)39(3,4)45-41(44-38)27-19-21-30-29-20-18-26(28-13-9-11-25-12-10-22-42-37(25)28)23-33(29)40(34(30)24-27)31-14-5-7-16-35(31)43-36-17-8-6-15-32(36)40;23-19-13-11-18(12-14-19)22-24-20(16-7-3-1-4-8-16)15-21(25-22)17-9-5-2-6-10-17/h1-35H;5-24H,1-4H3;1-15H.

What are the key properties of 2-(4-bromophenyl)-4,6-diphenylpyrimidine;8-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]quinoline;8-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]quinoline?

2-(4-bromophenyl)-4,6-diphenylpyrimidine;8-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]quinoline;8-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]quinoline has a molecular weight of 1738.71 g/mol, XLogP of 28.74, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-4,6-diphenylpyrimidine;8-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]quinoline;8-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]quinoline is sourced from PubChem (CID 164961042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).