3-N,6-N-bis(4-fluorophenyl)-9-phenyl-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine

C54H51B2F2N3O4 — CID 164737736

About 3-N,6-N-bis(4-fluorophenyl)-9-phenyl-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine

3-N,6-N-bis(4-fluorophenyl)-9-phenyl-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine (PubChem CID 164737736) has the molecular formula C54H51B2F2N3O4 and a molecular weight of 865.64 g/mol. Its IUPAC name is 3-N,6-N-bis(4-fluorophenyl)-9-phenyl-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine.

Molecular Properties

• Compound Name: 3-N,6-N-bis(4-fluorophenyl)-9-phenyl-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine
• PubChem CID: 164737736
• Molecular Formula: C54H51B2F2N3O4
• Molecular Weight: 865.64 g/mol
• Exact Mass: 865.40
• IUPAC Name: 3-N,6-N-bis(4-fluorophenyl)-9-phenyl-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine
• SMILES: CC1(C)OB(c2ccc(N(c3ccc(F)cc3)c3ccc4c(c3)c3cc(N(c5ccc(F)cc5)c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)ccc3n4-c3ccccc3)cc2)OC1(C)C
• InChI: InChI=1S/C54H51B2F2N3O4/c1-51(2)52(3,4)63-55(62-51)36-14-22-41(23-15-36)59(43-26-18-38(57)19-27-43)45-30-32-49-47(34-45)48-35-46(31-33-50(48)61(49)40-12-10-9-11-13-40)60(44-28-20-39(58)21-29-44)42-24-16-37(17-25-42)56-64-53(5,6)54(7,8)65-56/h9-35H,1-8H3
• InChIKey: AODZCBVZQAXIGL-UHFFFAOYSA-N
• XLogP: 12.60
• TPSA: 48.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.64
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-N,6-N-bis(4-fluorophenyl)-9-phenyl-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine (CID 164737736) is 3-N,6-N-bis(4-fluorophenyl)-9-phenyl-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine.

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

The canonical SMILES for 3-N,6-N-bis(4-fluorophenyl)-9-phenyl-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine is CC1(C)OB(c2ccc(N(c3ccc(F)cc3)c3ccc4c(c3)c3cc(N(c5ccc(F)cc5)c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)ccc3n4-c3ccccc3)cc2)OC1(C)C.

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

The InChIKey is AODZCBVZQAXIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H51B2F2N3O4/c1-51(2)52(3,4)63-55(62-51)36-14-22-41(23-15-36)59(43-26-18-38(57)19-27-43)45-30-32-49-47(34-45)48-35-46(31-33-50(48)61(49)40-12-10-9-11-13-40)60(44-28-20-39(58)21-29-44)42-24-16-37(17-25-42)56-64-53(5,6)54(7,8)65-56/h9-35H,1-8H3.

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

3-N,6-N-bis(4-fluorophenyl)-9-phenyl-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine has a molecular weight of 865.64 g/mol, XLogP of 12.60, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N,6-N-bis(4-fluorophenyl)-9-phenyl-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine is sourced from PubChem (CID 164737736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).