9-(4-bromophenyl)carbazole-3-carbonitrile;9-[4-[4-(5-phenyl-4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]phenyl]carbazole-3-carbonitrile;5-phenyl-4,6-dipyridin-2-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine

C96H68BBrN12O2 — CID 159064000

About 9-(4-bromophenyl)carbazole-3-carbonitrile;9-[4-[4-(5-phenyl-4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]phenyl]carbazole-3-carbonitrile;5-phenyl-4,6-dipyridin-2-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine

9-(4-bromophenyl)carbazole-3-carbonitrile;9-[4-[4-(5-phenyl-4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]phenyl]carbazole-3-carbonitrile;5-phenyl-4,6-dipyridin-2-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (PubChem CID 159064000) has the molecular formula C96H68BBrN12O2 and a molecular weight of 1512.40 g/mol. Its IUPAC name is 9-(4-bromophenyl)carbazole-3-carbonitrile;9-[4-[4-(5-phenyl-4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]phenyl]carbazole-3-carbonitrile;5-phenyl-4,6-dipyridin-2-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.

Molecular Properties

• Compound Name: 9-(4-bromophenyl)carbazole-3-carbonitrile;9-[4-[4-(5-phenyl-4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]phenyl]carbazole-3-carbonitrile;5-phenyl-4,6-dipyridin-2-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
• PubChem CID: 159064000
• Molecular Formula: C96H68BBrN12O2
• Molecular Weight: 1512.40 g/mol
• Exact Mass: 1510.49
• IUPAC Name: 9-(4-bromophenyl)carbazole-3-carbonitrile;9-[4-[4-(5-phenyl-4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]phenyl]carbazole-3-carbonitrile;5-phenyl-4,6-dipyridin-2-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
• SMILES: CC1(C)OB(c2ccc(-c3nc(-c4ccccn4)c(-c4ccccc4)c(-c4ccccn4)n3)cc2)OC1(C)C.N#Cc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-c3nc(-c4ccccn4)c(-c4ccccc4)c(-c4ccccn4)n3)cc2)cc1.N#Cc1ccc2c(c1)c1ccccc1n2-c1ccc(Br)cc1
• InChI: InChI=1S/C45H28N6.C32H29BN4O2.C19H11BrN2/c46-29-30-16-25-41-37(28-30)36-12-4-5-15-40(36)51(41)35-23-21-32(22-24-35)31-17-19-34(20-18-31)45-49-43(38-13-6-8-26-47-38)42(33-10-2-1-3-11-33)44(50-45)39-14-7-9-27-48-39;1-31(2)32(3,4)39-33(38-31)24-18-16-23(17-19-24)30-36-28(25-14-8-10-20-34-25)27(22-12-6-5-7-13-22)29(37-30)26-15-9-11-21-35-26;20-14-6-8-15(9-7-14)22-18-4-2-1-3-16(18)17-11-13(12-21)5-10-19(17)22/h1-28H;5-21H,1-4H3;1-11H
• InChIKey: JYVBXWZSPWSAAC-UHFFFAOYSA-N
• XLogP: 22.22
• TPSA: 179.02 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1512.40
LogP ≤ 5	22.22
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 9-(4-bromophenyl)carbazole-3-carbonitrile;9-[4-[4-(5-phenyl-4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]phenyl]carbazole-3-carbonitrile;5-phenyl-4,6-dipyridin-2-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?

The IUPAC name of 9-(4-bromophenyl)carbazole-3-carbonitrile;9-[4-[4-(5-phenyl-4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]phenyl]carbazole-3-carbonitrile;5-phenyl-4,6-dipyridin-2-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (CID 159064000) is 9-(4-bromophenyl)carbazole-3-carbonitrile;9-[4-[4-(5-phenyl-4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]phenyl]carbazole-3-carbonitrile;5-phenyl-4,6-dipyridin-2-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.

What is the SMILES notation for 9-(4-bromophenyl)carbazole-3-carbonitrile;9-[4-[4-(5-phenyl-4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]phenyl]carbazole-3-carbonitrile;5-phenyl-4,6-dipyridin-2-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?

The canonical SMILES for 9-(4-bromophenyl)carbazole-3-carbonitrile;9-[4-[4-(5-phenyl-4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]phenyl]carbazole-3-carbonitrile;5-phenyl-4,6-dipyridin-2-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is CC1(C)OB(c2ccc(-c3nc(-c4ccccn4)c(-c4ccccc4)c(-c4ccccn4)n3)cc2)OC1(C)C.N#Cc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-c3nc(-c4ccccn4)c(-c4ccccc4)c(-c4ccccn4)n3)cc2)cc1.N#Cc1ccc2c(c1)c1ccccc1n2-c1ccc(Br)cc1.

What is the InChIKey of 9-(4-bromophenyl)carbazole-3-carbonitrile;9-[4-[4-(5-phenyl-4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]phenyl]carbazole-3-carbonitrile;5-phenyl-4,6-dipyridin-2-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?

The InChIKey is JYVBXWZSPWSAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N6.C32H29BN4O2.C19H11BrN2/c46-29-30-16-25-41-37(28-30)36-12-4-5-15-40(36)51(41)35-23-21-32(22-24-35)31-17-19-34(20-18-31)45-49-43(38-13-6-8-26-47-38)42(33-10-2-1-3-11-33)44(50-45)39-14-7-9-27-48-39;1-31(2)32(3,4)39-33(38-31)24-18-16-23(17-19-24)30-36-28(25-14-8-10-20-34-25)27(22-12-6-5-7-13-22)29(37-30)26-15-9-11-21-35-26;20-14-6-8-15(9-7-14)22-18-4-2-1-3-16(18)17-11-13(12-21)5-10-19(17)22/h1-28H;5-21H,1-4H3;1-11H.

What are the key properties of 9-(4-bromophenyl)carbazole-3-carbonitrile;9-[4-[4-(5-phenyl-4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]phenyl]carbazole-3-carbonitrile;5-phenyl-4,6-dipyridin-2-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?

9-(4-bromophenyl)carbazole-3-carbonitrile;9-[4-[4-(5-phenyl-4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]phenyl]carbazole-3-carbonitrile;5-phenyl-4,6-dipyridin-2-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine has a molecular weight of 1512.40 g/mol, XLogP of 22.22, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-bromophenyl)carbazole-3-carbonitrile;9-[4-[4-(5-phenyl-4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]phenyl]carbazole-3-carbonitrile;5-phenyl-4,6-dipyridin-2-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is sourced from PubChem (CID 159064000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).