5-bromoquinoline;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane;5-triphenylen-2-ylquinoline;iodide

C60H46BBrIN2O2- — CID 158456131

About 5-bromoquinoline;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane;5-triphenylen-2-ylquinoline;iodide

5-bromoquinoline;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane;5-triphenylen-2-ylquinoline;iodide (PubChem CID 158456131) has the molecular formula C60H46BBrIN2O2- and a molecular weight of 1044.66 g/mol. Its IUPAC name is 5-bromoquinoline;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane;5-triphenylen-2-ylquinoline;iodide.

Molecular Properties

• Compound Name: 5-bromoquinoline;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane;5-triphenylen-2-ylquinoline;iodide
• PubChem CID: 158456131
• Molecular Formula: C60H46BBrIN2O2-
• Molecular Weight: 1044.66 g/mol
• Exact Mass: 1043.19
• IUPAC Name: 5-bromoquinoline;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane;5-triphenylen-2-ylquinoline;iodide
• SMILES: Brc1cccc2ncccc12.CC1(C)OB(c2ccc3c4ccccc4c4ccccc4c3c2)OC1(C)C.[I-].c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)c2cccnc2c1
• InChI: InChI=1S/C27H17N.C24H23BO2.C9H6BrN.HI/c1-2-9-22-20(7-1)21-8-3-4-10-23(21)26-17-18(14-15-24(22)26)19-11-5-13-27-25(19)12-6-16-28-27;1-23(2)24(3,4)27-25(26-23)16-13-14-21-19-11-6-5-9-17(19)18-10-7-8-12-20(18)22(21)15-16;10-8-4-1-5-9-7(8)3-2-6-11-9;/h1-17H;5-15H,1-4H3;1-6H;1H/p-1
• InChIKey: XYSJAGHDDYZPGR-UHFFFAOYSA-M
• XLogP: 12.81
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1044.66
LogP ≤ 5	12.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromoquinoline;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane;5-triphenylen-2-ylquinoline;iodide?

The IUPAC name of 5-bromoquinoline;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane;5-triphenylen-2-ylquinoline;iodide (CID 158456131) is 5-bromoquinoline;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane;5-triphenylen-2-ylquinoline;iodide.

What is the SMILES notation for 5-bromoquinoline;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane;5-triphenylen-2-ylquinoline;iodide?

The canonical SMILES for 5-bromoquinoline;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane;5-triphenylen-2-ylquinoline;iodide is Brc1cccc2ncccc12.CC1(C)OB(c2ccc3c4ccccc4c4ccccc4c3c2)OC1(C)C.[I-].c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)c2cccnc2c1.

What is the InChIKey of 5-bromoquinoline;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane;5-triphenylen-2-ylquinoline;iodide?

The InChIKey is XYSJAGHDDYZPGR-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H17N.C24H23BO2.C9H6BrN.HI/c1-2-9-22-20(7-1)21-8-3-4-10-23(21)26-17-18(14-15-24(22)26)19-11-5-13-27-25(19)12-6-16-28-27;1-23(2)24(3,4)27-25(26-23)16-13-14-21-19-11-6-5-9-17(19)18-10-7-8-12-20(18)22(21)15-16;10-8-4-1-5-9-7(8)3-2-6-11-9;/h1-17H;5-15H,1-4H3;1-6H;1H/p-1.

What are the key properties of 5-bromoquinoline;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane;5-triphenylen-2-ylquinoline;iodide?

5-bromoquinoline;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane;5-triphenylen-2-ylquinoline;iodide has a molecular weight of 1044.66 g/mol, XLogP of 12.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromoquinoline;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane;5-triphenylen-2-ylquinoline;iodide is sourced from PubChem (CID 158456131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).