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

C105H78BBrN6O2 — CID 157340166

About 4-bromo-2-phenyl-6-(4-phenylphenyl)pyrimidine;methane;21-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-22-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;methane;21-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-22-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 157340166) has the molecular formula C105H78BBrN6O2 and a molecular weight of 1546.53 g/mol. Its IUPAC name is 4-bromo-2-phenyl-6-(4-phenylphenyl)pyrimidine;methane;21-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-22-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;methane;21-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-22-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: 157340166
• Molecular Formula: C105H78BBrN6O2
• Molecular Weight: 1546.53 g/mol
• Exact Mass: 1544.55
• IUPAC Name: 4-bromo-2-phenyl-6-(4-phenylphenyl)pyrimidine;methane;21-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-22-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.C.CC1(C)OB(c2ccc(-c3nc4c5ccccc5c5ccccc5c4c4ccccc34)cc2)OC1(C)C.c1ccc(-c2ccc(-c3cc(-c4ccc(-c5nc6c7ccccc7c7ccccc7c6c6ccccc56)cc4)nc(-c4ccccc4)n3)cc2)cc1
• InChI: InChI=1S/C49H31N3.C33H28BNO2.C22H15BrN2.CH4/c1-3-13-32(14-4-1)33-23-25-34(26-24-33)44-31-45(51-49(50-44)37-15-5-2-6-16-37)35-27-29-36(30-28-35)47-43-22-12-10-20-41(43)46-40-19-9-7-17-38(40)39-18-8-11-21-42(39)48(46)52-47;1-32(2)33(3,4)37-34(36-32)22-19-17-21(18-20-22)30-28-16-10-8-14-26(28)29-25-13-7-5-11-23(25)24-12-6-9-15-27(24)31(29)35-30;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;1H4
• InChIKey: BGHNVYPKINLJIS-UHFFFAOYSA-N
• XLogP: 27.36
• TPSA: 95.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1546.53
LogP ≤ 5	27.36
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;methane;21-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-22-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;methane;21-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-22-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 157340166) is 4-bromo-2-phenyl-6-(4-phenylphenyl)pyrimidine;methane;21-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-22-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;methane;21-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-22-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;methane;21-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-22-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.C.CC1(C)OB(c2ccc(-c3nc4c5ccccc5c5ccccc5c4c4ccccc34)cc2)OC1(C)C.c1ccc(-c2ccc(-c3cc(-c4ccc(-c5nc6c7ccccc7c7ccccc7c6c6ccccc56)cc4)nc(-c4ccccc4)n3)cc2)cc1.

What is the InChIKey of 4-bromo-2-phenyl-6-(4-phenylphenyl)pyrimidine;methane;21-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-22-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 BGHNVYPKINLJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3.C33H28BNO2.C22H15BrN2.CH4/c1-3-13-32(14-4-1)33-23-25-34(26-24-33)44-31-45(51-49(50-44)37-15-5-2-6-16-37)35-27-29-36(30-28-35)47-43-22-12-10-20-41(43)46-40-19-9-7-17-38(40)39-18-8-11-21-42(39)48(46)52-47;1-32(2)33(3,4)37-34(36-32)22-19-17-21(18-20-22)30-28-16-10-8-14-26(28)29-25-13-7-5-11-23(25)24-12-6-9-15-27(24)31(29)35-30;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;1H4.

What are the key properties of 4-bromo-2-phenyl-6-(4-phenylphenyl)pyrimidine;methane;21-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-22-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;methane;21-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-22-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 1546.53 g/mol, XLogP of 27.36, 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;methane;21-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-22-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 157340166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).