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

C94H68BBrN8O2 — CID 157197087

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

4-(4-bromonaphthalen-1-yl)-2,6-diphenylpyrimidine;2-[4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]phenyl]-1,10-phenanthroline;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline (PubChem CID 157197087) has the molecular formula C94H68BBrN8O2 and a molecular weight of 1432.35 g/mol. Its IUPAC name is 4-(4-bromonaphthalen-1-yl)-2,6-diphenylpyrimidine;2-[4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]phenyl]-1,10-phenanthroline;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 4-(4-bromonaphthalen-1-yl)-2,6-diphenylpyrimidine;2-[4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]phenyl]-1,10-phenanthroline;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline
• PubChem CID: 157197087
• Molecular Formula: C94H68BBrN8O2
• Molecular Weight: 1432.35 g/mol
• Exact Mass: 1430.47
• IUPAC Name: 4-(4-bromonaphthalen-1-yl)-2,6-diphenylpyrimidine;2-[4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]phenyl]-1,10-phenanthroline;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline
• SMILES: Brc1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c2ccccc12.CC1(C)OB(c2ccc(-c3ccc4ccc5cccnc5c4n3)cc2)OC1(C)C.c1ccc(-c2cc(-c3ccc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)cc4)c4ccccc34)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C44H28N4.C26H17BrN2.C24H23BN2O2/c1-3-10-30(11-4-1)40-28-41(48-44(47-40)34-12-5-2-6-13-34)38-25-24-35(36-15-7-8-16-37(36)38)29-17-19-31(20-18-29)39-26-23-33-22-21-32-14-9-27-45-42(32)43(33)46-39;27-23-16-15-22(20-13-7-8-14-21(20)23)25-17-24(18-9-3-1-4-10-18)28-26(29-25)19-11-5-2-6-12-19;1-23(2)24(3,4)29-25(28-23)19-12-9-16(10-13-19)20-14-11-18-8-7-17-6-5-15-26-21(17)22(18)27-20/h1-28H;1-17H;5-15H,1-4H3
• InChIKey: AQJHWOZNYUWHAW-UHFFFAOYSA-N
• XLogP: 23.20
• TPSA: 121.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1432.35
LogP ≤ 5	23.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(4-bromonaphthalen-1-yl)-2,6-diphenylpyrimidine;2-[4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]phenyl]-1,10-phenanthroline;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline (CID 157197087) is 4-(4-bromonaphthalen-1-yl)-2,6-diphenylpyrimidine;2-[4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]phenyl]-1,10-phenanthroline;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline.

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

The canonical SMILES for 4-(4-bromonaphthalen-1-yl)-2,6-diphenylpyrimidine;2-[4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]phenyl]-1,10-phenanthroline;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline is Brc1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c2ccccc12.CC1(C)OB(c2ccc(-c3ccc4ccc5cccnc5c4n3)cc2)OC1(C)C.c1ccc(-c2cc(-c3ccc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)cc4)c4ccccc34)nc(-c3ccccc3)n2)cc1.

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

The InChIKey is AQJHWOZNYUWHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4.C26H17BrN2.C24H23BN2O2/c1-3-10-30(11-4-1)40-28-41(48-44(47-40)34-12-5-2-6-13-34)38-25-24-35(36-15-7-8-16-37(36)38)29-17-19-31(20-18-29)39-26-23-33-22-21-32-14-9-27-45-42(32)43(33)46-39;27-23-16-15-22(20-13-7-8-14-21(20)23)25-17-24(18-9-3-1-4-10-18)28-26(29-25)19-11-5-2-6-12-19;1-23(2)24(3,4)29-25(28-23)19-12-9-16(10-13-19)20-14-11-18-8-7-17-6-5-15-26-21(17)22(18)27-20/h1-28H;1-17H;5-15H,1-4H3.

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

4-(4-bromonaphthalen-1-yl)-2,6-diphenylpyrimidine;2-[4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]phenyl]-1,10-phenanthroline;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline has a molecular weight of 1432.35 g/mol, XLogP of 23.20, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-bromonaphthalen-1-yl)-2,6-diphenylpyrimidine;2-[4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]phenyl]-1,10-phenanthroline;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 157197087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).