4-methyl-N-[4-[10-[1-methyl-2,3-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]indol-6-yl]anthracen-9-yl]phenyl]-N-(4-methylphenyl)aniline

C83H68N4 — CID 58836045

About 4-methyl-N-[4-[10-[1-methyl-2,3-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]indol-6-yl]anthracen-9-yl]phenyl]-N-(4-methylphenyl)aniline

4-methyl-N-[4-[10-[1-methyl-2,3-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]indol-6-yl]anthracen-9-yl]phenyl]-N-(4-methylphenyl)aniline (PubChem CID 58836045) has the molecular formula C83H68N4 and a molecular weight of 1121.48 g/mol. Its IUPAC name is 4-methyl-N-[4-[10-[1-methyl-2,3-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]indol-6-yl]anthracen-9-yl]phenyl]-N-(4-methylphenyl)aniline.

Molecular Properties

• Compound Name: 4-methyl-N-[4-[10-[1-methyl-2,3-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]indol-6-yl]anthracen-9-yl]phenyl]-N-(4-methylphenyl)aniline
• PubChem CID: 58836045
• Molecular Formula: C83H68N4
• Molecular Weight: 1121.48 g/mol
• Exact Mass: 1120.54
• IUPAC Name: 4-methyl-N-[4-[10-[1-methyl-2,3-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]indol-6-yl]anthracen-9-yl]phenyl]-N-(4-methylphenyl)aniline
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3c4ccccc4c(-c4ccc5c(-c6ccc(N(c7ccc(C)cc7)c7ccc(C)cc7)cc6)c(-c6ccc(N(c7ccc(C)cc7)c7ccc(C)cc7)cc6)n(C)c5c4)c4ccccc34)cc2)cc1
• InChI: InChI=1S/C83H68N4/c1-55-16-35-65(36-17-55)85(66-37-18-56(2)19-38-66)71-47-28-61(29-48-71)80-74-12-8-10-14-76(74)81(77-15-11-9-13-75(77)80)64-34-53-78-79(54-64)84(7)83(63-32-51-73(52-33-63)87(69-43-24-59(5)25-44-69)70-45-26-60(6)27-46-70)82(78)62-30-49-72(50-31-62)86(67-39-20-57(3)21-40-67)68-41-22-58(4)23-42-68/h8-54H,1-7H3
• InChIKey: JKTJIPQICRJPAJ-UHFFFAOYSA-N
• XLogP: 23.41
• TPSA: 14.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1121.48
LogP ≤ 5	23.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[10-[1-methyl-2,3-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]indol-6-yl]anthracen-9-yl]phenyl]-N-(4-methylphenyl)aniline?

The IUPAC name of 4-methyl-N-[4-[10-[1-methyl-2,3-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]indol-6-yl]anthracen-9-yl]phenyl]-N-(4-methylphenyl)aniline (CID 58836045) is 4-methyl-N-[4-[10-[1-methyl-2,3-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]indol-6-yl]anthracen-9-yl]phenyl]-N-(4-methylphenyl)aniline.

What is the SMILES notation for 4-methyl-N-[4-[10-[1-methyl-2,3-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]indol-6-yl]anthracen-9-yl]phenyl]-N-(4-methylphenyl)aniline?

The canonical SMILES for 4-methyl-N-[4-[10-[1-methyl-2,3-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]indol-6-yl]anthracen-9-yl]phenyl]-N-(4-methylphenyl)aniline is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3c4ccccc4c(-c4ccc5c(-c6ccc(N(c7ccc(C)cc7)c7ccc(C)cc7)cc6)c(-c6ccc(N(c7ccc(C)cc7)c7ccc(C)cc7)cc6)n(C)c5c4)c4ccccc34)cc2)cc1.

What is the InChIKey of 4-methyl-N-[4-[10-[1-methyl-2,3-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]indol-6-yl]anthracen-9-yl]phenyl]-N-(4-methylphenyl)aniline?

The InChIKey is JKTJIPQICRJPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H68N4/c1-55-16-35-65(36-17-55)85(66-37-18-56(2)19-38-66)71-47-28-61(29-48-71)80-74-12-8-10-14-76(74)81(77-15-11-9-13-75(77)80)64-34-53-78-79(54-64)84(7)83(63-32-51-73(52-33-63)87(69-43-24-59(5)25-44-69)70-45-26-60(6)27-46-70)82(78)62-30-49-72(50-31-62)86(67-39-20-57(3)21-40-67)68-41-22-58(4)23-42-68/h8-54H,1-7H3.

What are the key properties of 4-methyl-N-[4-[10-[1-methyl-2,3-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]indol-6-yl]anthracen-9-yl]phenyl]-N-(4-methylphenyl)aniline?

4-methyl-N-[4-[10-[1-methyl-2,3-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]indol-6-yl]anthracen-9-yl]phenyl]-N-(4-methylphenyl)aniline has a molecular weight of 1121.48 g/mol, XLogP of 23.41, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[4-[10-[1-methyl-2,3-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]indol-6-yl]anthracen-9-yl]phenyl]-N-(4-methylphenyl)aniline is sourced from PubChem (CID 58836045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).