4-bromo-2-phenyl-6-(4-phenylphenyl)pyrimidine;2-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,10-phenanthroline;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline

C86H64BBrN8O2 — CID 162132774

About 4-bromo-2-phenyl-6-(4-phenylphenyl)pyrimidine;2-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,10-phenanthroline;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline

4-bromo-2-phenyl-6-(4-phenylphenyl)pyrimidine;2-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,10-phenanthroline;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline (PubChem CID 162132774) has the molecular formula C86H64BBrN8O2 and a molecular weight of 1332.23 g/mol. Its IUPAC name is 4-bromo-2-phenyl-6-(4-phenylphenyl)pyrimidine;2-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-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-bromo-2-phenyl-6-(4-phenylphenyl)pyrimidine;2-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,10-phenanthroline;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline
• PubChem CID: 162132774
• Molecular Formula: C86H64BBrN8O2
• Molecular Weight: 1332.23 g/mol
• Exact Mass: 1330.44
• IUPAC Name: 4-bromo-2-phenyl-6-(4-phenylphenyl)pyrimidine;2-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,10-phenanthroline;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline
• SMILES: Brc1cc(-c2ccc(-c3ccccc3)cc2)nc(-c2ccccc2)n1.CC1(C)OB(c2ccc(-c3ccc4ccc5cccnc5c4n3)cc2)OC1(C)C.c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)cc4)nc(-c4ccccc4)n3)cc2)cc1
• InChI: InChI=1S/C40H26N4.C24H23BN2O2.C22H15BrN2/c1-3-8-27(9-4-1)28-13-15-30(16-14-28)36-26-37(44-40(43-36)34-10-5-2-6-11-34)31-19-17-29(18-20-31)35-24-23-33-22-21-32-12-7-25-41-38(32)39(33)42-35;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;23-21-15-20(24-22(25-21)19-9-5-2-6-10-19)18-13-11-17(12-14-18)16-7-3-1-4-8-16/h1-26H;5-15H,1-4H3;1-15H
• InChIKey: ZIWOBNVHEJQVAK-UHFFFAOYSA-N
• XLogP: 20.90
• TPSA: 121.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1332.23
LogP ≤ 5	20.90
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-bromo-2-phenyl-6-(4-phenylphenyl)pyrimidine;2-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-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-bromo-2-phenyl-6-(4-phenylphenyl)pyrimidine;2-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,10-phenanthroline;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline (CID 162132774) is 4-bromo-2-phenyl-6-(4-phenylphenyl)pyrimidine;2-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-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-bromo-2-phenyl-6-(4-phenylphenyl)pyrimidine;2-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-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-bromo-2-phenyl-6-(4-phenylphenyl)pyrimidine;2-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,10-phenanthroline;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline is Brc1cc(-c2ccc(-c3ccccc3)cc2)nc(-c2ccccc2)n1.CC1(C)OB(c2ccc(-c3ccc4ccc5cccnc5c4n3)cc2)OC1(C)C.c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)cc4)nc(-c4ccccc4)n3)cc2)cc1.

What is the InChIKey of 4-bromo-2-phenyl-6-(4-phenylphenyl)pyrimidine;2-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-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 ZIWOBNVHEJQVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N4.C24H23BN2O2.C22H15BrN2/c1-3-8-27(9-4-1)28-13-15-30(16-14-28)36-26-37(44-40(43-36)34-10-5-2-6-11-34)31-19-17-29(18-20-31)35-24-23-33-22-21-32-12-7-25-41-38(32)39(33)42-35;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;23-21-15-20(24-22(25-21)19-9-5-2-6-10-19)18-13-11-17(12-14-18)16-7-3-1-4-8-16/h1-26H;5-15H,1-4H3;1-15H.

What are the key properties of 4-bromo-2-phenyl-6-(4-phenylphenyl)pyrimidine;2-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,10-phenanthroline;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline?

4-bromo-2-phenyl-6-(4-phenylphenyl)pyrimidine;2-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-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 1332.23 g/mol, XLogP of 20.90, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-phenyl-6-(4-phenylphenyl)pyrimidine;2-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-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 162132774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).