N-[4-[4-(3,6-dihexylcarbazol-9-yl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline

C60H72B2N2O4 — CID 170936081

About N-[4-[4-(3,6-dihexylcarbazol-9-yl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline

N-[4-[4-(3,6-dihexylcarbazol-9-yl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline (PubChem CID 170936081) has the molecular formula C60H72B2N2O4 and a molecular weight of 906.87 g/mol. Its IUPAC name is N-[4-[4-(3,6-dihexylcarbazol-9-yl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline.

Molecular Properties

• Compound Name: N-[4-[4-(3,6-dihexylcarbazol-9-yl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline
• PubChem CID: 170936081
• Molecular Formula: C60H72B2N2O4
• Molecular Weight: 906.87 g/mol
• Exact Mass: 906.57
• IUPAC Name: N-[4-[4-(3,6-dihexylcarbazol-9-yl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline
• SMILES: CCCCCCc1ccc2c(c1)c1cc(CCCCCC)ccc1n2-c1ccc(-c2ccc(N(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2)cc1
• InChI: InChI=1S/C60H72B2N2O4/c1-11-13-15-17-19-43-21-39-55-53(41-43)54-42-44(20-18-16-14-12-2)22-40-56(54)64(55)52-33-25-46(26-34-52)45-23-31-49(32-24-45)63(50-35-27-47(28-36-50)61-65-57(3,4)58(5,6)66-61)51-37-29-48(30-38-51)62-67-59(7,8)60(9,10)68-62/h21-42H,11-20H2,1-10H3
• InChIKey: CELXAQJKCCKIGV-UHFFFAOYSA-N
• XLogP: 14.76
• TPSA: 45.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.87
LogP ≤ 5	14.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-(3,6-dihexylcarbazol-9-yl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline (CID 170936081) is N-[4-[4-(3,6-dihexylcarbazol-9-yl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline.

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

The canonical SMILES for N-[4-[4-(3,6-dihexylcarbazol-9-yl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline is CCCCCCc1ccc2c(c1)c1cc(CCCCCC)ccc1n2-c1ccc(-c2ccc(N(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2)cc1.

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

The InChIKey is CELXAQJKCCKIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H72B2N2O4/c1-11-13-15-17-19-43-21-39-55-53(41-43)54-42-44(20-18-16-14-12-2)22-40-56(54)64(55)52-33-25-46(26-34-52)45-23-31-49(32-24-45)63(50-35-27-47(28-36-50)61-65-57(3,4)58(5,6)66-61)51-37-29-48(30-38-51)62-67-59(7,8)60(9,10)68-62/h21-42H,11-20H2,1-10H3.

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

N-[4-[4-(3,6-dihexylcarbazol-9-yl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline has a molecular weight of 906.87 g/mol, XLogP of 14.76, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(3,6-dihexylcarbazol-9-yl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline is sourced from PubChem (CID 170936081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).