3-[9-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]phenyl]carbazol-3-yl]-9-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole

C61H56B2N2O4 — CID 174028754

About 3-[9-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]phenyl]carbazol-3-yl]-9-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole

3-[9-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]phenyl]carbazol-3-yl]-9-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole (PubChem CID 174028754) has the molecular formula C61H56B2N2O4 and a molecular weight of 902.75 g/mol. Its IUPAC name is 3-[9-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]phenyl]carbazol-3-yl]-9-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole.

Molecular Properties

• Compound Name: 3-[9-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]phenyl]carbazol-3-yl]-9-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole
• PubChem CID: 174028754
• Molecular Formula: C61H56B2N2O4
• Molecular Weight: 902.75 g/mol
• Exact Mass: 902.44
• IUPAC Name: 3-[9-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]phenyl]carbazol-3-yl]-9-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole
• SMILES: CC1(C)COB(c2cccc(-c3cccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6cccc(-c7cccc(B8OC(C)(C)C(C)(C)O8)c7)c6)ccc54)c3)c2)OC1(C)C
• InChI: InChI=1S/C61H56B2N2O4/c1-58(2)39-66-62(67-59(58,3)4)46-21-13-17-40(33-46)42-19-15-23-48(35-42)64-54-27-11-9-25-50(54)52-37-44(29-31-56(52)64)45-30-32-57-53(38-45)51-26-10-12-28-55(51)65(57)49-24-16-20-43(36-49)41-18-14-22-47(34-41)63-68-60(5,6)61(7,8)69-63/h9-38H,39H2,1-8H3
• InChIKey: IUVAZHGWSGGNCZ-UHFFFAOYSA-N
• XLogP: 13.73
• TPSA: 46.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.75
LogP ≤ 5	13.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[9-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]phenyl]carbazol-3-yl]-9-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole?

The IUPAC name of 3-[9-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]phenyl]carbazol-3-yl]-9-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole (CID 174028754) is 3-[9-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]phenyl]carbazol-3-yl]-9-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole.

What is the SMILES notation for 3-[9-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]phenyl]carbazol-3-yl]-9-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole?

The canonical SMILES for 3-[9-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]phenyl]carbazol-3-yl]-9-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole is CC1(C)COB(c2cccc(-c3cccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6cccc(-c7cccc(B8OC(C)(C)C(C)(C)O8)c7)c6)ccc54)c3)c2)OC1(C)C.

What is the InChIKey of 3-[9-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]phenyl]carbazol-3-yl]-9-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole?

The InChIKey is IUVAZHGWSGGNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H56B2N2O4/c1-58(2)39-66-62(67-59(58,3)4)46-21-13-17-40(33-46)42-19-15-23-48(35-42)64-54-27-11-9-25-50(54)52-37-44(29-31-56(52)64)45-30-32-57-53(38-45)51-26-10-12-28-55(51)65(57)49-24-16-20-43(36-49)41-18-14-22-47(34-41)63-68-60(5,6)61(7,8)69-63/h9-38H,39H2,1-8H3.

What are the key properties of 3-[9-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]phenyl]carbazol-3-yl]-9-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole?

3-[9-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]phenyl]carbazol-3-yl]-9-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole has a molecular weight of 902.75 g/mol, XLogP of 13.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]phenyl]carbazol-3-yl]-9-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole is sourced from PubChem (CID 174028754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).