4-(3-bromophenyl)-2,6-diphenylpyrimidine;2-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline;phosphanide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,10-phenanthroline

C94H70BBrN8O2P- — CID 158230982

About 4-(3-bromophenyl)-2,6-diphenylpyrimidine;2-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline;phosphanide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,10-phenanthroline

4-(3-bromophenyl)-2,6-diphenylpyrimidine;2-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline;phosphanide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,10-phenanthroline (PubChem CID 158230982) has the molecular formula C94H70BBrN8O2P- and a molecular weight of 1465.34 g/mol. Its IUPAC name is 4-(3-bromophenyl)-2,6-diphenylpyrimidine;2-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline;phosphanide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 4-(3-bromophenyl)-2,6-diphenylpyrimidine;2-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline;phosphanide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,10-phenanthroline
• PubChem CID: 158230982
• Molecular Formula: C94H70BBrN8O2P-
• Molecular Weight: 1465.34 g/mol
• Exact Mass: 1463.46
• IUPAC Name: 4-(3-bromophenyl)-2,6-diphenylpyrimidine;2-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline;phosphanide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,10-phenanthroline
• SMILES: Brc1cccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1.CC1(C)OB(c2ccc(-c3ccc4ccc5cccnc5c4n3)c3ccccc23)OC1(C)C.[PH2-].c1ccc(-c2cc(-c3cccc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)c5ccccc45)c3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C44H28N4.C28H25BN2O2.C22H15BrN2.H2P/c1-3-11-29(12-4-1)40-28-41(48-44(47-40)32-13-5-2-6-14-32)34-16-9-15-33(27-34)35-23-24-38(37-19-8-7-18-36(35)37)39-25-22-31-21-20-30-17-10-26-45-42(30)43(31)46-39;1-27(2)28(3,4)33-29(32-27)23-15-14-22(20-9-5-6-10-21(20)23)24-16-13-19-12-11-18-8-7-17-30-25(18)26(19)31-24;23-19-13-7-12-18(14-19)21-15-20(16-8-3-1-4-9-16)24-22(25-21)17-10-5-2-6-11-17;/h1-28H;5-17H,1-4H3;1-15H;1H2/q;;;-1
• InChIKey: GEJMVLHCJQXUFA-UHFFFAOYSA-N
• XLogP: 23.53
• TPSA: 121.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1465.34
LogP ≤ 5	23.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-2,6-diphenylpyrimidine;2-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline;phosphanide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,10-phenanthroline?

The IUPAC name of 4-(3-bromophenyl)-2,6-diphenylpyrimidine;2-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline;phosphanide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,10-phenanthroline (CID 158230982) is 4-(3-bromophenyl)-2,6-diphenylpyrimidine;2-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline;phosphanide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,10-phenanthroline.

What is the SMILES notation for 4-(3-bromophenyl)-2,6-diphenylpyrimidine;2-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline;phosphanide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,10-phenanthroline?

The canonical SMILES for 4-(3-bromophenyl)-2,6-diphenylpyrimidine;2-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline;phosphanide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,10-phenanthroline is Brc1cccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1.CC1(C)OB(c2ccc(-c3ccc4ccc5cccnc5c4n3)c3ccccc23)OC1(C)C.[PH2-].c1ccc(-c2cc(-c3cccc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)c5ccccc45)c3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 4-(3-bromophenyl)-2,6-diphenylpyrimidine;2-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline;phosphanide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,10-phenanthroline?

The InChIKey is GEJMVLHCJQXUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4.C28H25BN2O2.C22H15BrN2.H2P/c1-3-11-29(12-4-1)40-28-41(48-44(47-40)32-13-5-2-6-14-32)34-16-9-15-33(27-34)35-23-24-38(37-19-8-7-18-36(35)37)39-25-22-31-21-20-30-17-10-26-45-42(30)43(31)46-39;1-27(2)28(3,4)33-29(32-27)23-15-14-22(20-9-5-6-10-21(20)23)24-16-13-19-12-11-18-8-7-17-30-25(18)26(19)31-24;23-19-13-7-12-18(14-19)21-15-20(16-8-3-1-4-9-16)24-22(25-21)17-10-5-2-6-11-17;/h1-28H;5-17H,1-4H3;1-15H;1H2/q;;;-1.

What are the key properties of 4-(3-bromophenyl)-2,6-diphenylpyrimidine;2-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline;phosphanide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,10-phenanthroline?

4-(3-bromophenyl)-2,6-diphenylpyrimidine;2-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline;phosphanide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,10-phenanthroline has a molecular weight of 1465.34 g/mol, XLogP of 23.53, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-bromophenyl)-2,6-diphenylpyrimidine;2-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline;phosphanide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 158230982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).