3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole;2,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine

C75H94B6N4O12 — CID 159727962

About 3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole;2,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine

3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole;2,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine (PubChem CID 159727962) has the molecular formula C75H94B6N4O12 and a molecular weight of 1308.46 g/mol. Its IUPAC name is 3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole;2,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole;2,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
• PubChem CID: 159727962
• Molecular Formula: C75H94B6N4O12
• Molecular Weight: 1308.46 g/mol
• Exact Mass: 1308.74
• IUPAC Name: 3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole;2,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
• SMILES: CC1(C)OB(c2ccc(-c3nc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)nc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)n3)cc2)OC1(C)C.CC1(C)OB(c2ccc(-n3c4ccc(B5OC(C)(C)C(C)(C)O5)cc4c4cc(B5OC(C)(C)C(C)(C)O5)ccc43)cc2)OC1(C)C
• InChI: InChI=1S/C39H48B3N3O6.C36H46B3NO6/c1-34(2)35(3,4)47-40(46-34)28-19-13-25(14-20-28)31-43-32(26-15-21-29(22-16-26)41-48-36(5,6)37(7,8)49-41)45-33(44-31)27-17-23-30(24-18-27)42-50-38(9,10)39(11,12)51-42;1-31(2)32(3,4)42-37(41-31)23-13-17-26(18-14-23)40-29-19-15-24(38-43-33(5,6)34(7,8)44-38)21-27(29)28-22-25(16-20-30(28)40)39-45-35(9,10)36(11,12)46-39/h13-24H,1-12H3;13-22H,1-12H3
• InChIKey: NAWHRXSDJOXNKF-UHFFFAOYSA-N
• XLogP: 11.45
• TPSA: 154.36 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1308.46
LogP ≤ 5	11.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole;2,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?

The IUPAC name of 3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole;2,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine (CID 159727962) is 3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole;2,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine.

What is the SMILES notation for 3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole;2,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?

The canonical SMILES for 3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole;2,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine is CC1(C)OB(c2ccc(-c3nc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)nc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)n3)cc2)OC1(C)C.CC1(C)OB(c2ccc(-n3c4ccc(B5OC(C)(C)C(C)(C)O5)cc4c4cc(B5OC(C)(C)C(C)(C)O5)ccc43)cc2)OC1(C)C.

What is the InChIKey of 3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole;2,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?

The InChIKey is NAWHRXSDJOXNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48B3N3O6.C36H46B3NO6/c1-34(2)35(3,4)47-40(46-34)28-19-13-25(14-20-28)31-43-32(26-15-21-29(22-16-26)41-48-36(5,6)37(7,8)49-41)45-33(44-31)27-17-23-30(24-18-27)42-50-38(9,10)39(11,12)51-42;1-31(2)32(3,4)42-37(41-31)23-13-17-26(18-14-23)40-29-19-15-24(38-43-33(5,6)34(7,8)44-38)21-27(29)28-22-25(16-20-30(28)40)39-45-35(9,10)36(11,12)46-39/h13-24H,1-12H3;13-22H,1-12H3.

What are the key properties of 3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole;2,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?

3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole;2,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine has a molecular weight of 1308.46 g/mol, XLogP of 11.45, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole;2,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 159727962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).