2,5-dibromo-4-(2-methylpropyl)pyridine;[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-11H-indeno[1,2-b]carbazol-9-yl]boronic acid

C49H38BBr2N5O2 — CID 158081866

About 2,5-dibromo-4-(2-methylpropyl)pyridine;[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-11H-indeno[1,2-b]carbazol-9-yl]boronic acid

2,5-dibromo-4-(2-methylpropyl)pyridine;[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-11H-indeno[1,2-b]carbazol-9-yl]boronic acid (PubChem CID 158081866) has the molecular formula C49H38BBr2N5O2 and a molecular weight of 899.50 g/mol. Its IUPAC name is 2,5-dibromo-4-(2-methylpropyl)pyridine;[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-11H-indeno[1,2-b]carbazol-9-yl]boronic acid.

Molecular Properties

• Compound Name: 2,5-dibromo-4-(2-methylpropyl)pyridine;[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-11H-indeno[1,2-b]carbazol-9-yl]boronic acid
• PubChem CID: 158081866
• Molecular Formula: C49H38BBr2N5O2
• Molecular Weight: 899.50 g/mol
• Exact Mass: 897.15
• IUPAC Name: 2,5-dibromo-4-(2-methylpropyl)pyridine;[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-11H-indeno[1,2-b]carbazol-9-yl]boronic acid
• SMILES: CC(C)Cc1cc(Br)ncc1Br.OB(O)c1ccc2c(c1)C(c1nc(-c3ccccc3)nc(-c3ccccc3)n1)c1cc3c4ccccc4n(-c4ccccc4)c3cc1-2
• InChI: InChI=1S/C40H27BN4O2.C9H11Br2N/c46-41(47)27-20-21-29-31-24-36-32(30-18-10-11-19-35(30)45(36)28-16-8-3-9-17-28)23-34(31)37(33(29)22-27)40-43-38(25-12-4-1-5-13-25)42-39(44-40)26-14-6-2-7-15-26;1-6(2)3-7-4-9(11)12-5-8(7)10/h1-24,37,46-47H;4-6H,3H2,1-2H3
• InChIKey: FNBAGFPJMYGYFG-UHFFFAOYSA-N
• XLogP: 10.95
• TPSA: 96.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.50
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-4-(2-methylpropyl)pyridine;[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-11H-indeno[1,2-b]carbazol-9-yl]boronic acid?

The IUPAC name of 2,5-dibromo-4-(2-methylpropyl)pyridine;[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-11H-indeno[1,2-b]carbazol-9-yl]boronic acid (CID 158081866) is 2,5-dibromo-4-(2-methylpropyl)pyridine;[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-11H-indeno[1,2-b]carbazol-9-yl]boronic acid.

What is the SMILES notation for 2,5-dibromo-4-(2-methylpropyl)pyridine;[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-11H-indeno[1,2-b]carbazol-9-yl]boronic acid?

The canonical SMILES for 2,5-dibromo-4-(2-methylpropyl)pyridine;[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-11H-indeno[1,2-b]carbazol-9-yl]boronic acid is CC(C)Cc1cc(Br)ncc1Br.OB(O)c1ccc2c(c1)C(c1nc(-c3ccccc3)nc(-c3ccccc3)n1)c1cc3c4ccccc4n(-c4ccccc4)c3cc1-2.

What is the InChIKey of 2,5-dibromo-4-(2-methylpropyl)pyridine;[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-11H-indeno[1,2-b]carbazol-9-yl]boronic acid?

The InChIKey is FNBAGFPJMYGYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27BN4O2.C9H11Br2N/c46-41(47)27-20-21-29-31-24-36-32(30-18-10-11-19-35(30)45(36)28-16-8-3-9-17-28)23-34(31)37(33(29)22-27)40-43-38(25-12-4-1-5-13-25)42-39(44-40)26-14-6-2-7-15-26;1-6(2)3-7-4-9(11)12-5-8(7)10/h1-24,37,46-47H;4-6H,3H2,1-2H3.

What are the key properties of 2,5-dibromo-4-(2-methylpropyl)pyridine;[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-11H-indeno[1,2-b]carbazol-9-yl]boronic acid?

2,5-dibromo-4-(2-methylpropyl)pyridine;[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-11H-indeno[1,2-b]carbazol-9-yl]boronic acid has a molecular weight of 899.50 g/mol, XLogP of 10.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dibromo-4-(2-methylpropyl)pyridine;[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-11H-indeno[1,2-b]carbazol-9-yl]boronic acid is sourced from PubChem (CID 158081866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).