4-(4-bromophenyl)-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;methane;2-phenyl-4-(4-pyridin-3-ylphenyl)-6-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]pyrimidine;9,9'-spirobi[fluorene]-3-ylboronic acid

C105H72BBrN6O2 — CID 157129605

About 4-(4-bromophenyl)-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;methane;2-phenyl-4-(4-pyridin-3-ylphenyl)-6-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]pyrimidine;9,9'-spirobi[fluorene]-3-ylboronic acid

4-(4-bromophenyl)-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;methane;2-phenyl-4-(4-pyridin-3-ylphenyl)-6-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]pyrimidine;9,9'-spirobi[fluorene]-3-ylboronic acid (PubChem CID 157129605) has the molecular formula C105H72BBrN6O2 and a molecular weight of 1540.49 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;methane;2-phenyl-4-(4-pyridin-3-ylphenyl)-6-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]pyrimidine;9,9'-spirobi[fluorene]-3-ylboronic acid.

Molecular Properties

• Compound Name: 4-(4-bromophenyl)-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;methane;2-phenyl-4-(4-pyridin-3-ylphenyl)-6-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]pyrimidine;9,9'-spirobi[fluorene]-3-ylboronic acid
• PubChem CID: 157129605
• Molecular Formula: C105H72BBrN6O2
• Molecular Weight: 1540.49 g/mol
• Exact Mass: 1538.50
• IUPAC Name: 4-(4-bromophenyl)-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;methane;2-phenyl-4-(4-pyridin-3-ylphenyl)-6-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]pyrimidine;9,9'-spirobi[fluorene]-3-ylboronic acid
• SMILES: Brc1ccc(-c2cc(-c3ccc(-c4cccnc4)cc3)nc(-c3ccccc3)n2)cc1.C.OB(O)c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccccc21.c1ccc(-c2nc(-c3ccc(-c4cccnc4)cc3)cc(-c3ccc(-c4ccc5c(c4)-c4ccccc4C54c5ccccc5-c5ccccc54)cc3)n2)cc1
• InChI: InChI=1S/C52H33N3.C27H18BrN3.C25H17BO2.CH4/c1-2-11-38(12-3-1)51-54-49(32-50(55-51)37-26-22-35(23-27-37)40-13-10-30-53-33-40)36-24-20-34(21-25-36)39-28-29-48-44(31-39)43-16-6-9-19-47(43)52(48)45-17-7-4-14-41(45)42-15-5-8-18-46(42)52;28-24-14-12-21(13-15-24)26-17-25(30-27(31-26)22-5-2-1-3-6-22)20-10-8-19(9-11-20)23-7-4-16-29-18-23;27-26(28)16-13-14-24-20(15-16)19-9-3-6-12-23(19)25(24)21-10-4-1-7-17(21)18-8-2-5-11-22(18)25;/h1-33H;1-18H;1-15,27-28H;1H4
• InChIKey: AIXHNBVONRDKDP-UHFFFAOYSA-N
• XLogP: 24.20
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1540.49
LogP ≤ 5	24.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;methane;2-phenyl-4-(4-pyridin-3-ylphenyl)-6-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]pyrimidine;9,9'-spirobi[fluorene]-3-ylboronic acid?

The IUPAC name of 4-(4-bromophenyl)-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;methane;2-phenyl-4-(4-pyridin-3-ylphenyl)-6-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]pyrimidine;9,9'-spirobi[fluorene]-3-ylboronic acid (CID 157129605) is 4-(4-bromophenyl)-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;methane;2-phenyl-4-(4-pyridin-3-ylphenyl)-6-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]pyrimidine;9,9'-spirobi[fluorene]-3-ylboronic acid.

What is the SMILES notation for 4-(4-bromophenyl)-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;methane;2-phenyl-4-(4-pyridin-3-ylphenyl)-6-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]pyrimidine;9,9'-spirobi[fluorene]-3-ylboronic acid?

The canonical SMILES for 4-(4-bromophenyl)-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;methane;2-phenyl-4-(4-pyridin-3-ylphenyl)-6-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]pyrimidine;9,9'-spirobi[fluorene]-3-ylboronic acid is Brc1ccc(-c2cc(-c3ccc(-c4cccnc4)cc3)nc(-c3ccccc3)n2)cc1.C.OB(O)c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccccc21.c1ccc(-c2nc(-c3ccc(-c4cccnc4)cc3)cc(-c3ccc(-c4ccc5c(c4)-c4ccccc4C54c5ccccc5-c5ccccc54)cc3)n2)cc1.

What is the InChIKey of 4-(4-bromophenyl)-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;methane;2-phenyl-4-(4-pyridin-3-ylphenyl)-6-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]pyrimidine;9,9'-spirobi[fluorene]-3-ylboronic acid?

The InChIKey is AIXHNBVONRDKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N3.C27H18BrN3.C25H17BO2.CH4/c1-2-11-38(12-3-1)51-54-49(32-50(55-51)37-26-22-35(23-27-37)40-13-10-30-53-33-40)36-24-20-34(21-25-36)39-28-29-48-44(31-39)43-16-6-9-19-47(43)52(48)45-17-7-4-14-41(45)42-15-5-8-18-46(42)52;28-24-14-12-21(13-15-24)26-17-25(30-27(31-26)22-5-2-1-3-6-22)20-10-8-19(9-11-20)23-7-4-16-29-18-23;27-26(28)16-13-14-24-20(15-16)19-9-3-6-12-23(19)25(24)21-10-4-1-7-17(21)18-8-2-5-11-22(18)25;/h1-33H;1-18H;1-15,27-28H;1H4.

What are the key properties of 4-(4-bromophenyl)-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;methane;2-phenyl-4-(4-pyridin-3-ylphenyl)-6-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]pyrimidine;9,9'-spirobi[fluorene]-3-ylboronic acid?

4-(4-bromophenyl)-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;methane;2-phenyl-4-(4-pyridin-3-ylphenyl)-6-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]pyrimidine;9,9'-spirobi[fluorene]-3-ylboronic acid has a molecular weight of 1540.49 g/mol, XLogP of 24.20, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-bromophenyl)-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;methane;2-phenyl-4-(4-pyridin-3-ylphenyl)-6-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]pyrimidine;9,9'-spirobi[fluorene]-3-ylboronic acid is sourced from PubChem (CID 157129605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).