N-(4-tert-butylphenyl)-N-[4-[5-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11,11-dioctyl-2-phenylindeno[1,2-b]carbazol-9-yl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C93H120B2N2O4 — CID 153472833

About N-(4-tert-butylphenyl)-N-[4-[5-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11,11-dioctyl-2-phenylindeno[1,2-b]carbazol-9-yl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

N-(4-tert-butylphenyl)-N-[4-[5-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11,11-dioctyl-2-phenylindeno[1,2-b]carbazol-9-yl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 153472833) has the molecular formula C93H120B2N2O4 and a molecular weight of 1351.62 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[4-[5-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11,11-dioctyl-2-phenylindeno[1,2-b]carbazol-9-yl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-N-[4-[5-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11,11-dioctyl-2-phenylindeno[1,2-b]carbazol-9-yl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• PubChem CID: 153472833
• Molecular Formula: C93H120B2N2O4
• Molecular Weight: 1351.62 g/mol
• Exact Mass: 1350.94
• IUPAC Name: N-(4-tert-butylphenyl)-N-[4-[5-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11,11-dioctyl-2-phenylindeno[1,2-b]carbazol-9-yl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• SMILES: CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(N(c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)c4ccc(C(C)(C)C)cc4)cc3)ccc2-c2cc3c(cc21)c1cc(-c2ccccc2)ccc1n3-c1cc(CCCCCC)c(B2OC(C)(C)C(C)(C)O2)cc1CCCCCC
• InChI: InChI=1S/C93H120B2N2O4/c1-16-20-24-28-30-37-59-93(60-38-31-29-25-21-17-2)82-62-70(68-43-51-75(52-44-68)96(76-53-47-73(48-54-76)88(5,6)7)77-55-49-74(50-56-77)94-98-89(8,9)90(10,11)99-94)45-57-78(82)79-66-87-81(65-83(79)93)80-61-69(67-39-35-32-36-40-67)46-58-85(80)97(87)86-64-71(41-33-26-22-18-3)84(63-72(86)42-34-27-23-19-4)95-100-91(12,13)92(14,15)101-95/h32,35-36,39-40,43-58,61-66H,16-31,33-34,37-38,41-42,59-60H2,1-15H3
• InChIKey: FOVDDQBCOITNKP-UHFFFAOYSA-N
• XLogP: 25.50
• TPSA: 45.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 32
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1351.62
LogP ≤ 5	25.50
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-tert-butylphenyl)-N-[4-[5-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11,11-dioctyl-2-phenylindeno[1,2-b]carbazol-9-yl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The IUPAC name of N-(4-tert-butylphenyl)-N-[4-[5-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11,11-dioctyl-2-phenylindeno[1,2-b]carbazol-9-yl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 153472833) is N-(4-tert-butylphenyl)-N-[4-[5-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11,11-dioctyl-2-phenylindeno[1,2-b]carbazol-9-yl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

What is the SMILES notation for N-(4-tert-butylphenyl)-N-[4-[5-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11,11-dioctyl-2-phenylindeno[1,2-b]carbazol-9-yl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The canonical SMILES for N-(4-tert-butylphenyl)-N-[4-[5-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11,11-dioctyl-2-phenylindeno[1,2-b]carbazol-9-yl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(N(c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)c4ccc(C(C)(C)C)cc4)cc3)ccc2-c2cc3c(cc21)c1cc(-c2ccccc2)ccc1n3-c1cc(CCCCCC)c(B2OC(C)(C)C(C)(C)O2)cc1CCCCCC.

What is the InChIKey of N-(4-tert-butylphenyl)-N-[4-[5-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11,11-dioctyl-2-phenylindeno[1,2-b]carbazol-9-yl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The InChIKey is FOVDDQBCOITNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H120B2N2O4/c1-16-20-24-28-30-37-59-93(60-38-31-29-25-21-17-2)82-62-70(68-43-51-75(52-44-68)96(76-53-47-73(48-54-76)88(5,6)7)77-55-49-74(50-56-77)94-98-89(8,9)90(10,11)99-94)45-57-78(82)79-66-87-81(65-83(79)93)80-61-69(67-39-35-32-36-40-67)46-58-85(80)97(87)86-64-71(41-33-26-22-18-3)84(63-72(86)42-34-27-23-19-4)95-100-91(12,13)92(14,15)101-95/h32,35-36,39-40,43-58,61-66H,16-31,33-34,37-38,41-42,59-60H2,1-15H3.

What are the key properties of N-(4-tert-butylphenyl)-N-[4-[5-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11,11-dioctyl-2-phenylindeno[1,2-b]carbazol-9-yl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

N-(4-tert-butylphenyl)-N-[4-[5-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11,11-dioctyl-2-phenylindeno[1,2-b]carbazol-9-yl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 1351.62 g/mol, XLogP of 25.50, 32 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-N-[4-[5-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11,11-dioctyl-2-phenylindeno[1,2-b]carbazol-9-yl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 153472833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).