4,6-bis(4-bromophenyl)-2-phenylpyrimidine;5-(4-tert-butylphenyl)-7,7-bis(octa-1,3,5,7-tetraynyl)-2,9-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[2,1-b]carbazole

C79H61B2Br2N3O4 — CID 157073379

About 4,6-bis(4-bromophenyl)-2-phenylpyrimidine;5-(4-tert-butylphenyl)-7,7-bis(octa-1,3,5,7-tetraynyl)-2,9-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[2,1-b]carbazole

4,6-bis(4-bromophenyl)-2-phenylpyrimidine;5-(4-tert-butylphenyl)-7,7-bis(octa-1,3,5,7-tetraynyl)-2,9-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[2,1-b]carbazole (PubChem CID 157073379) has the molecular formula C79H61B2Br2N3O4 and a molecular weight of 1297.81 g/mol. Its IUPAC name is 4,6-bis(4-bromophenyl)-2-phenylpyrimidine;5-(4-tert-butylphenyl)-7,7-bis(octa-1,3,5,7-tetraynyl)-2,9-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[2,1-b]carbazole.

Molecular Properties

• Compound Name: 4,6-bis(4-bromophenyl)-2-phenylpyrimidine;5-(4-tert-butylphenyl)-7,7-bis(octa-1,3,5,7-tetraynyl)-2,9-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[2,1-b]carbazole
• PubChem CID: 157073379
• Molecular Formula: C79H61B2Br2N3O4
• Molecular Weight: 1297.81 g/mol
• Exact Mass: 1295.32
• IUPAC Name: 4,6-bis(4-bromophenyl)-2-phenylpyrimidine;5-(4-tert-butylphenyl)-7,7-bis(octa-1,3,5,7-tetraynyl)-2,9-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[2,1-b]carbazole
• SMILES: Brc1ccc(-c2cc(-c3ccc(Br)cc3)nc(-c3ccccc3)n2)cc1.C#CC#CC#CC#CC1(C#CC#CC#CC#C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2cc3c4cc(B5OC(C)(C)C(C)(C)O5)ccc4n(-c4ccc(C(C)(C)C)cc4)c3cc21
• InChI: InChI=1S/C57H47B2NO4.C22H14Br2N2/c1-14-16-18-20-22-24-34-57(35-25-23-21-19-17-15-2)48-37-42(59-63-55(10,11)56(12,13)64-59)28-32-44(48)45-38-47-46-36-41(58-61-53(6,7)54(8,9)62-58)29-33-50(46)60(51(47)39-49(45)57)43-30-26-40(27-31-43)52(3,4)5;23-18-10-6-15(7-11-18)20-14-21(16-8-12-19(24)13-9-16)26-22(25-20)17-4-2-1-3-5-17/h1-2,26-33,36-39H,3-13H3;1-14H
• InChIKey: ACRNHTAKJSLHPA-UHFFFAOYSA-N
• XLogP: 15.24
• TPSA: 67.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1297.81
LogP ≤ 5	15.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(4-bromophenyl)-2-phenylpyrimidine;5-(4-tert-butylphenyl)-7,7-bis(octa-1,3,5,7-tetraynyl)-2,9-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[2,1-b]carbazole?

The IUPAC name of 4,6-bis(4-bromophenyl)-2-phenylpyrimidine;5-(4-tert-butylphenyl)-7,7-bis(octa-1,3,5,7-tetraynyl)-2,9-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[2,1-b]carbazole (CID 157073379) is 4,6-bis(4-bromophenyl)-2-phenylpyrimidine;5-(4-tert-butylphenyl)-7,7-bis(octa-1,3,5,7-tetraynyl)-2,9-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[2,1-b]carbazole.

What is the SMILES notation for 4,6-bis(4-bromophenyl)-2-phenylpyrimidine;5-(4-tert-butylphenyl)-7,7-bis(octa-1,3,5,7-tetraynyl)-2,9-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[2,1-b]carbazole?

The canonical SMILES for 4,6-bis(4-bromophenyl)-2-phenylpyrimidine;5-(4-tert-butylphenyl)-7,7-bis(octa-1,3,5,7-tetraynyl)-2,9-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[2,1-b]carbazole is Brc1ccc(-c2cc(-c3ccc(Br)cc3)nc(-c3ccccc3)n2)cc1.C#CC#CC#CC#CC1(C#CC#CC#CC#C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2cc3c4cc(B5OC(C)(C)C(C)(C)O5)ccc4n(-c4ccc(C(C)(C)C)cc4)c3cc21.

What is the InChIKey of 4,6-bis(4-bromophenyl)-2-phenylpyrimidine;5-(4-tert-butylphenyl)-7,7-bis(octa-1,3,5,7-tetraynyl)-2,9-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[2,1-b]carbazole?

The InChIKey is ACRNHTAKJSLHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H47B2NO4.C22H14Br2N2/c1-14-16-18-20-22-24-34-57(35-25-23-21-19-17-15-2)48-37-42(59-63-55(10,11)56(12,13)64-59)28-32-44(48)45-38-47-46-36-41(58-61-53(6,7)54(8,9)62-58)29-33-50(46)60(51(47)39-49(45)57)43-30-26-40(27-31-43)52(3,4)5;23-18-10-6-15(7-11-18)20-14-21(16-8-12-19(24)13-9-16)26-22(25-20)17-4-2-1-3-5-17/h1-2,26-33,36-39H,3-13H3;1-14H.

What are the key properties of 4,6-bis(4-bromophenyl)-2-phenylpyrimidine;5-(4-tert-butylphenyl)-7,7-bis(octa-1,3,5,7-tetraynyl)-2,9-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[2,1-b]carbazole?

4,6-bis(4-bromophenyl)-2-phenylpyrimidine;5-(4-tert-butylphenyl)-7,7-bis(octa-1,3,5,7-tetraynyl)-2,9-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[2,1-b]carbazole has a molecular weight of 1297.81 g/mol, XLogP of 15.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-bis(4-bromophenyl)-2-phenylpyrimidine;5-(4-tert-butylphenyl)-7,7-bis(octa-1,3,5,7-tetraynyl)-2,9-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[2,1-b]carbazole is sourced from PubChem (CID 157073379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).