8-[3,6-bis(4-pyrimidin-5-ylphenyl)fluoren-9-ylidene]-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-ylidene]-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(4-bromophenyl)pyrimidine

C90H69B2BrN10O4 — CID 158377721

About 8-[3,6-bis(4-pyrimidin-5-ylphenyl)fluoren-9-ylidene]-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-ylidene]-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(4-bromophenyl)pyrimidine

8-[3,6-bis(4-pyrimidin-5-ylphenyl)fluoren-9-ylidene]-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-ylidene]-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(4-bromophenyl)pyrimidine (PubChem CID 158377721) has the molecular formula C90H69B2BrN10O4 and a molecular weight of 1456.14 g/mol. Its IUPAC name is 8-[3,6-bis(4-pyrimidin-5-ylphenyl)fluoren-9-ylidene]-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-ylidene]-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(4-bromophenyl)pyrimidine.

Molecular Properties

• Compound Name: 8-[3,6-bis(4-pyrimidin-5-ylphenyl)fluoren-9-ylidene]-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-ylidene]-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(4-bromophenyl)pyrimidine
• PubChem CID: 158377721
• Molecular Formula: C90H69B2BrN10O4
• Molecular Weight: 1456.14 g/mol
• Exact Mass: 1454.49
• IUPAC Name: 8-[3,6-bis(4-pyrimidin-5-ylphenyl)fluoren-9-ylidene]-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-ylidene]-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(4-bromophenyl)pyrimidine
• SMILES: Brc1ccc(-c2cncnc2)cc1.CC1(C)OB(c2ccc3c(c2)-c2cc(B4OC(C)(C)C(C)(C)O4)ccc2C3=C2c3ccncc3-c3cnccc32)OC1(C)C.c1cc2c(cn1)-c1cnccc1C2=C1c2ccc(-c3ccc(-c4cncnc4)cc3)cc2-c2cc(-c3ccc(-c4cncnc4)cc3)ccc21
• InChI: InChI=1S/C44H26N6.C36H36B2N2O4.C10H7BrN2/c1-5-29(33-19-47-25-48-20-33)6-2-27(1)31-9-11-35-39(17-31)40-18-32(28-3-7-30(8-4-28)34-21-49-26-50-22-34)10-12-36(40)43(35)44-37-13-15-45-23-41(37)42-24-46-16-14-38(42)44;1-33(2)34(3,4)42-37(41-33)21-9-11-23-27(17-21)28-18-22(38-43-35(5,6)36(7,8)44-38)10-12-24(28)31(23)32-25-13-15-39-19-29(25)30-20-40-16-14-26(30)32;11-10-3-1-8(2-4-10)9-5-12-7-13-6-9/h1-26H;9-20H,1-8H3;1-7H
• InChIKey: GVKDLEWTELXTFH-UHFFFAOYSA-N
• XLogP: 18.64
• TPSA: 165.82 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1456.14
LogP ≤ 5	18.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[3,6-bis(4-pyrimidin-5-ylphenyl)fluoren-9-ylidene]-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-ylidene]-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(4-bromophenyl)pyrimidine?

The IUPAC name of 8-[3,6-bis(4-pyrimidin-5-ylphenyl)fluoren-9-ylidene]-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-ylidene]-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(4-bromophenyl)pyrimidine (CID 158377721) is 8-[3,6-bis(4-pyrimidin-5-ylphenyl)fluoren-9-ylidene]-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-ylidene]-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(4-bromophenyl)pyrimidine.

What is the SMILES notation for 8-[3,6-bis(4-pyrimidin-5-ylphenyl)fluoren-9-ylidene]-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-ylidene]-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(4-bromophenyl)pyrimidine?

The canonical SMILES for 8-[3,6-bis(4-pyrimidin-5-ylphenyl)fluoren-9-ylidene]-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-ylidene]-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(4-bromophenyl)pyrimidine is Brc1ccc(-c2cncnc2)cc1.CC1(C)OB(c2ccc3c(c2)-c2cc(B4OC(C)(C)C(C)(C)O4)ccc2C3=C2c3ccncc3-c3cnccc32)OC1(C)C.c1cc2c(cn1)-c1cnccc1C2=C1c2ccc(-c3ccc(-c4cncnc4)cc3)cc2-c2cc(-c3ccc(-c4cncnc4)cc3)ccc21.

What is the InChIKey of 8-[3,6-bis(4-pyrimidin-5-ylphenyl)fluoren-9-ylidene]-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-ylidene]-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(4-bromophenyl)pyrimidine?

The InChIKey is GVKDLEWTELXTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N6.C36H36B2N2O4.C10H7BrN2/c1-5-29(33-19-47-25-48-20-33)6-2-27(1)31-9-11-35-39(17-31)40-18-32(28-3-7-30(8-4-28)34-21-49-26-50-22-34)10-12-36(40)43(35)44-37-13-15-45-23-41(37)42-24-46-16-14-38(42)44;1-33(2)34(3,4)42-37(41-33)21-9-11-23-27(17-21)28-18-22(38-43-35(5,6)36(7,8)44-38)10-12-24(28)31(23)32-25-13-15-39-19-29(25)30-20-40-16-14-26(30)32;11-10-3-1-8(2-4-10)9-5-12-7-13-6-9/h1-26H;9-20H,1-8H3;1-7H.

What are the key properties of 8-[3,6-bis(4-pyrimidin-5-ylphenyl)fluoren-9-ylidene]-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-ylidene]-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(4-bromophenyl)pyrimidine?

8-[3,6-bis(4-pyrimidin-5-ylphenyl)fluoren-9-ylidene]-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-ylidene]-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(4-bromophenyl)pyrimidine has a molecular weight of 1456.14 g/mol, XLogP of 18.64, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3,6-bis(4-pyrimidin-5-ylphenyl)fluoren-9-ylidene]-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-ylidene]-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(4-bromophenyl)pyrimidine is sourced from PubChem (CID 158377721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).