2-[6-[4,5-dimethyl-2-(N-phenylanilino)phenyl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]-4,5-dimethyl-N,N-diphenylaniline

C78H59N3 — CID 59439750

About 2-[6-[4,5-dimethyl-2-(N-phenylanilino)phenyl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]-4,5-dimethyl-N,N-diphenylaniline

2-[6-[4,5-dimethyl-2-(N-phenylanilino)phenyl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]-4,5-dimethyl-N,N-diphenylaniline (PubChem CID 59439750) has the molecular formula C78H59N3 and a molecular weight of 1038.35 g/mol. Its IUPAC name is 2-[6-[4,5-dimethyl-2-(N-phenylanilino)phenyl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]-4,5-dimethyl-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 2-[6-[4,5-dimethyl-2-(N-phenylanilino)phenyl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]-4,5-dimethyl-N,N-diphenylaniline
• PubChem CID: 59439750
• Molecular Formula: C78H59N3
• Molecular Weight: 1038.35 g/mol
• Exact Mass: 1037.47
• IUPAC Name: 2-[6-[4,5-dimethyl-2-(N-phenylanilino)phenyl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]-4,5-dimethyl-N,N-diphenylaniline
• SMILES: Cc1cc(-c2ccc3c(c2)c2cc(-c4cc(C)c(C)cc4N(c4ccccc4)c4ccccc4)ccc2n3-c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc2)c(N(c2ccccc2)c2ccccc2)cc1C
• InChI: InChI=1S/C78H59N3/c1-52-46-69(75(48-54(52)3)79(60-26-12-6-13-27-60)61-28-14-7-15-29-61)58-40-44-73-71(50-58)72-51-59(70-47-53(2)55(4)49-76(70)80(62-30-16-8-17-31-62)63-32-18-9-19-33-63)41-45-74(72)81(73)64-42-38-57(39-43-64)78-67-36-22-20-34-65(67)77(56-24-10-5-11-25-56)66-35-21-23-37-68(66)78/h5-51H,1-4H3
• InChIKey: WYLHRNLBFPIGPM-UHFFFAOYSA-N
• XLogP: 21.93
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1038.35
LogP ≤ 5	21.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4,5-dimethyl-2-(N-phenylanilino)phenyl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]-4,5-dimethyl-N,N-diphenylaniline?

The IUPAC name of 2-[6-[4,5-dimethyl-2-(N-phenylanilino)phenyl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]-4,5-dimethyl-N,N-diphenylaniline (CID 59439750) is 2-[6-[4,5-dimethyl-2-(N-phenylanilino)phenyl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]-4,5-dimethyl-N,N-diphenylaniline.

What is the SMILES notation for 2-[6-[4,5-dimethyl-2-(N-phenylanilino)phenyl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]-4,5-dimethyl-N,N-diphenylaniline?

The canonical SMILES for 2-[6-[4,5-dimethyl-2-(N-phenylanilino)phenyl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]-4,5-dimethyl-N,N-diphenylaniline is Cc1cc(-c2ccc3c(c2)c2cc(-c4cc(C)c(C)cc4N(c4ccccc4)c4ccccc4)ccc2n3-c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc2)c(N(c2ccccc2)c2ccccc2)cc1C.

What is the InChIKey of 2-[6-[4,5-dimethyl-2-(N-phenylanilino)phenyl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]-4,5-dimethyl-N,N-diphenylaniline?

The InChIKey is WYLHRNLBFPIGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H59N3/c1-52-46-69(75(48-54(52)3)79(60-26-12-6-13-27-60)61-28-14-7-15-29-61)58-40-44-73-71(50-58)72-51-59(70-47-53(2)55(4)49-76(70)80(62-30-16-8-17-31-62)63-32-18-9-19-33-63)41-45-74(72)81(73)64-42-38-57(39-43-64)78-67-36-22-20-34-65(67)77(56-24-10-5-11-25-56)66-35-21-23-37-68(66)78/h5-51H,1-4H3.

What are the key properties of 2-[6-[4,5-dimethyl-2-(N-phenylanilino)phenyl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]-4,5-dimethyl-N,N-diphenylaniline?

2-[6-[4,5-dimethyl-2-(N-phenylanilino)phenyl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]-4,5-dimethyl-N,N-diphenylaniline has a molecular weight of 1038.35 g/mol, XLogP of 21.93, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4,5-dimethyl-2-(N-phenylanilino)phenyl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]-4,5-dimethyl-N,N-diphenylaniline is sourced from PubChem (CID 59439750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).