N-(4-butan-2-ylphenyl)-N-[4-[2-[9-(4-hexylphenyl)carbazol-2-yl]-4-methylphenyl]phenyl]-4-methylaniline

C54H54N2 — CID 164803658

About N-(4-butan-2-ylphenyl)-N-[4-[2-[9-(4-hexylphenyl)carbazol-2-yl]-4-methylphenyl]phenyl]-4-methylaniline

N-(4-butan-2-ylphenyl)-N-[4-[2-[9-(4-hexylphenyl)carbazol-2-yl]-4-methylphenyl]phenyl]-4-methylaniline (PubChem CID 164803658) has the molecular formula C54H54N2 and a molecular weight of 731.04 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)-N-[4-[2-[9-(4-hexylphenyl)carbazol-2-yl]-4-methylphenyl]phenyl]-4-methylaniline.

Molecular Properties

• Compound Name: N-(4-butan-2-ylphenyl)-N-[4-[2-[9-(4-hexylphenyl)carbazol-2-yl]-4-methylphenyl]phenyl]-4-methylaniline
• PubChem CID: 164803658
• Molecular Formula: C54H54N2
• Molecular Weight: 731.04 g/mol
• Exact Mass: 730.43
• IUPAC Name: N-(4-butan-2-ylphenyl)-N-[4-[2-[9-(4-hexylphenyl)carbazol-2-yl]-4-methylphenyl]phenyl]-4-methylaniline
• SMILES: CCCCCCc1ccc(-n2c3ccccc3c3ccc(-c4cc(C)ccc4-c4ccc(N(c5ccc(C)cc5)c5ccc(C(C)CC)cc5)cc4)cc32)cc1
• InChI: InChI=1S/C54H54N2/c1-6-8-9-10-13-41-19-28-48(29-20-41)56-53-15-12-11-14-50(53)51-35-25-44(37-54(51)56)52-36-39(4)18-34-49(52)43-23-32-47(33-24-43)55(45-26-16-38(3)17-27-45)46-30-21-42(22-31-46)40(5)7-2/h11-12,14-37,40H,6-10,13H2,1-5H3
• InChIKey: HRXMIUFXZMHNQD-UHFFFAOYSA-N
• XLogP: 15.84
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.04
LogP ≤ 5	15.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylphenyl)-N-[4-[2-[9-(4-hexylphenyl)carbazol-2-yl]-4-methylphenyl]phenyl]-4-methylaniline?

The IUPAC name of N-(4-butan-2-ylphenyl)-N-[4-[2-[9-(4-hexylphenyl)carbazol-2-yl]-4-methylphenyl]phenyl]-4-methylaniline (CID 164803658) is N-(4-butan-2-ylphenyl)-N-[4-[2-[9-(4-hexylphenyl)carbazol-2-yl]-4-methylphenyl]phenyl]-4-methylaniline.

What is the SMILES notation for N-(4-butan-2-ylphenyl)-N-[4-[2-[9-(4-hexylphenyl)carbazol-2-yl]-4-methylphenyl]phenyl]-4-methylaniline?

The canonical SMILES for N-(4-butan-2-ylphenyl)-N-[4-[2-[9-(4-hexylphenyl)carbazol-2-yl]-4-methylphenyl]phenyl]-4-methylaniline is CCCCCCc1ccc(-n2c3ccccc3c3ccc(-c4cc(C)ccc4-c4ccc(N(c5ccc(C)cc5)c5ccc(C(C)CC)cc5)cc4)cc32)cc1.

What is the InChIKey of N-(4-butan-2-ylphenyl)-N-[4-[2-[9-(4-hexylphenyl)carbazol-2-yl]-4-methylphenyl]phenyl]-4-methylaniline?

The InChIKey is HRXMIUFXZMHNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54N2/c1-6-8-9-10-13-41-19-28-48(29-20-41)56-53-15-12-11-14-50(53)51-35-25-44(37-54(51)56)52-36-39(4)18-34-49(52)43-23-32-47(33-24-43)55(45-26-16-38(3)17-27-45)46-30-21-42(22-31-46)40(5)7-2/h11-12,14-37,40H,6-10,13H2,1-5H3.

What are the key properties of N-(4-butan-2-ylphenyl)-N-[4-[2-[9-(4-hexylphenyl)carbazol-2-yl]-4-methylphenyl]phenyl]-4-methylaniline?

N-(4-butan-2-ylphenyl)-N-[4-[2-[9-(4-hexylphenyl)carbazol-2-yl]-4-methylphenyl]phenyl]-4-methylaniline has a molecular weight of 731.04 g/mol, XLogP of 15.84, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-butan-2-ylphenyl)-N-[4-[2-[9-(4-hexylphenyl)carbazol-2-yl]-4-methylphenyl]phenyl]-4-methylaniline is sourced from PubChem (CID 164803658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).