4-bromo-2-phenyl-6-(4-phenylphenyl)pyrimidine;22-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

C104H74BBrN6O2 — CID 158904547

About 4-bromo-2-phenyl-6-(4-phenylphenyl)pyrimidine;22-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

4-bromo-2-phenyl-6-(4-phenylphenyl)pyrimidine;22-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (PubChem CID 158904547) has the molecular formula C104H74BBrN6O2 and a molecular weight of 1530.49 g/mol. Its IUPAC name is 4-bromo-2-phenyl-6-(4-phenylphenyl)pyrimidine;22-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 4-bromo-2-phenyl-6-(4-phenylphenyl)pyrimidine;22-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
• PubChem CID: 158904547
• Molecular Formula: C104H74BBrN6O2
• Molecular Weight: 1530.49 g/mol
• Exact Mass: 1528.51
• IUPAC Name: 4-bromo-2-phenyl-6-(4-phenylphenyl)pyrimidine;22-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
• SMILES: Brc1cc(-c2ccc(-c3ccccc3)cc2)nc(-c2ccccc2)n1.CC1(C)OB(c2ccc(-c3nc4ccccc4c4c5ccccc5c5ccccc5c34)cc2)OC1(C)C.c1ccc(-c2ccc(-c3cc(-c4ccc(-c5nc6ccccc6c6c7ccccc7c7ccccc7c56)cc4)nc(-c4ccccc4)n3)cc2)cc1
• InChI: InChI=1S/C49H31N3.C33H28BNO2.C22H15BrN2/c1-3-13-32(14-4-1)33-23-25-34(26-24-33)44-31-45(52-49(51-44)37-15-5-2-6-16-37)35-27-29-36(30-28-35)48-47-41-20-10-8-18-39(41)38-17-7-9-19-40(38)46(47)42-21-11-12-22-43(42)50-48;1-32(2)33(3,4)37-34(36-32)22-19-17-21(18-20-22)31-30-26-14-8-6-12-24(26)23-11-5-7-13-25(23)29(30)27-15-9-10-16-28(27)35-31;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/h1-31H;5-20H,1-4H3;1-15H
• InChIKey: JFWOCDHCUMTYIR-UHFFFAOYSA-N
• XLogP: 26.72
• TPSA: 95.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1530.49
LogP ≤ 5	26.72
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-phenyl-6-(4-phenylphenyl)pyrimidine;22-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The IUPAC name of 4-bromo-2-phenyl-6-(4-phenylphenyl)pyrimidine;22-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (CID 158904547) is 4-bromo-2-phenyl-6-(4-phenylphenyl)pyrimidine;22-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

What is the SMILES notation for 4-bromo-2-phenyl-6-(4-phenylphenyl)pyrimidine;22-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The canonical SMILES for 4-bromo-2-phenyl-6-(4-phenylphenyl)pyrimidine;22-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is Brc1cc(-c2ccc(-c3ccccc3)cc2)nc(-c2ccccc2)n1.CC1(C)OB(c2ccc(-c3nc4ccccc4c4c5ccccc5c5ccccc5c34)cc2)OC1(C)C.c1ccc(-c2ccc(-c3cc(-c4ccc(-c5nc6ccccc6c6c7ccccc7c7ccccc7c56)cc4)nc(-c4ccccc4)n3)cc2)cc1.

What is the InChIKey of 4-bromo-2-phenyl-6-(4-phenylphenyl)pyrimidine;22-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The InChIKey is JFWOCDHCUMTYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3.C33H28BNO2.C22H15BrN2/c1-3-13-32(14-4-1)33-23-25-34(26-24-33)44-31-45(52-49(51-44)37-15-5-2-6-16-37)35-27-29-36(30-28-35)48-47-41-20-10-8-18-39(41)38-17-7-9-19-40(38)46(47)42-21-11-12-22-43(42)50-48;1-32(2)33(3,4)37-34(36-32)22-19-17-21(18-20-22)31-30-26-14-8-6-12-24(26)23-11-5-7-13-25(23)29(30)27-15-9-10-16-28(27)35-31;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/h1-31H;5-20H,1-4H3;1-15H.

What are the key properties of 4-bromo-2-phenyl-6-(4-phenylphenyl)pyrimidine;22-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

4-bromo-2-phenyl-6-(4-phenylphenyl)pyrimidine;22-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene has a molecular weight of 1530.49 g/mol, XLogP of 26.72, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-phenyl-6-(4-phenylphenyl)pyrimidine;22-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 158904547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).