4-bromo-2,6-diphenylpyrimidine;21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;10,10-diphenyl-21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;yttrium

C114H82BBrN6O2Y — CID 157442729

About 4-bromo-2,6-diphenylpyrimidine;21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;10,10-diphenyl-21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;yttrium

4-bromo-2,6-diphenylpyrimidine;21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;10,10-diphenyl-21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;yttrium (PubChem CID 157442729) has the molecular formula C114H82BBrN6O2Y and a molecular weight of 1747.57 g/mol. Its IUPAC name is 4-bromo-2,6-diphenylpyrimidine;21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;10,10-diphenyl-21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;yttrium.

Molecular Properties

• Compound Name: 4-bromo-2,6-diphenylpyrimidine;21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;10,10-diphenyl-21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;yttrium
• PubChem CID: 157442729
• Molecular Formula: C114H82BBrN6O2Y
• Molecular Weight: 1747.57 g/mol
• Exact Mass: 1745.48
• IUPAC Name: 4-bromo-2,6-diphenylpyrimidine;21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;10,10-diphenyl-21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;yttrium
• SMILES: Brc1cc(-c2ccccc2)nc(-c2ccccc2)n1.CC1(C)OB(c2ccc(-c3nc4ccccc4c4cc5c(cc34)-c3ccccc3C5(c3ccccc3)c3ccccc3)cc2)OC1(C)C.[Y].c1ccc(-c2cc(-c3ccc(-c4nc5ccccc5c5cc6c(cc45)-c4ccccc4C6(c4ccccc4)c4ccccc4)cc3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C54H35N3.C44H36BNO2.C16H11BrN2.Y/c1-5-17-36(18-6-1)50-35-51(57-53(56-50)39-19-7-2-8-20-39)37-29-31-38(32-30-37)52-46-33-45-42-25-13-15-27-47(42)54(40-21-9-3-10-22-40,41-23-11-4-12-24-41)48(45)34-44(46)43-26-14-16-28-49(43)55-52;1-42(2)43(3,4)48-45(47-42)32-25-23-29(24-26-32)41-37-27-36-33-19-11-13-21-38(33)44(30-15-7-5-8-16-30,31-17-9-6-10-18-31)39(36)28-35(37)34-20-12-14-22-40(34)46-41;17-15-11-14(12-7-3-1-4-8-12)18-16(19-15)13-9-5-2-6-10-13;/h1-35H;5-28H,1-4H3;1-11H
• InChIKey: RSXZDHYZXIQFGU-UHFFFAOYSA-N
• XLogP: 27.50
• TPSA: 95.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1747.57
LogP ≤ 5	27.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-2,6-diphenylpyrimidine;21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;10,10-diphenyl-21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;yttrium?

The IUPAC name of 4-bromo-2,6-diphenylpyrimidine;21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;10,10-diphenyl-21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;yttrium (CID 157442729) is 4-bromo-2,6-diphenylpyrimidine;21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;10,10-diphenyl-21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;yttrium.

What is the SMILES notation for 4-bromo-2,6-diphenylpyrimidine;21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;10,10-diphenyl-21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;yttrium?

The canonical SMILES for 4-bromo-2,6-diphenylpyrimidine;21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;10,10-diphenyl-21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;yttrium is Brc1cc(-c2ccccc2)nc(-c2ccccc2)n1.CC1(C)OB(c2ccc(-c3nc4ccccc4c4cc5c(cc34)-c3ccccc3C5(c3ccccc3)c3ccccc3)cc2)OC1(C)C.[Y].c1ccc(-c2cc(-c3ccc(-c4nc5ccccc5c5cc6c(cc45)-c4ccccc4C6(c4ccccc4)c4ccccc4)cc3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 4-bromo-2,6-diphenylpyrimidine;21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;10,10-diphenyl-21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;yttrium?

The InChIKey is RSXZDHYZXIQFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N3.C44H36BNO2.C16H11BrN2.Y/c1-5-17-36(18-6-1)50-35-51(57-53(56-50)39-19-7-2-8-20-39)37-29-31-38(32-30-37)52-46-33-45-42-25-13-15-27-47(42)54(40-21-9-3-10-22-40,41-23-11-4-12-24-41)48(45)34-44(46)43-26-14-16-28-49(43)55-52;1-42(2)43(3,4)48-45(47-42)32-25-23-29(24-26-32)41-37-27-36-33-19-11-13-21-38(33)44(30-15-7-5-8-16-30,31-17-9-6-10-18-31)39(36)28-35(37)34-20-12-14-22-40(34)46-41;17-15-11-14(12-7-3-1-4-8-12)18-16(19-15)13-9-5-2-6-10-13;/h1-35H;5-28H,1-4H3;1-11H;.

What are the key properties of 4-bromo-2,6-diphenylpyrimidine;21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;10,10-diphenyl-21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;yttrium?

4-bromo-2,6-diphenylpyrimidine;21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;10,10-diphenyl-21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;yttrium has a molecular weight of 1747.57 g/mol, XLogP of 27.50, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2,6-diphenylpyrimidine;21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;10,10-diphenyl-21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;yttrium is sourced from PubChem (CID 157442729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).