10-[3-methyl-5-[10-(4-methyl-N-(4-methylphenyl)anilino)anthracen-9-yl]phenyl]-N,N-bis(4-methylphenyl)anthracen-9-amine

C126H100N4 — CID 158552329

About 10-[3-methyl-5-[10-(4-methyl-N-(4-methylphenyl)anilino)anthracen-9-yl]phenyl]-N,N-bis(4-methylphenyl)anthracen-9-amine

10-[3-methyl-5-[10-(4-methyl-N-(4-methylphenyl)anilino)anthracen-9-yl]phenyl]-N,N-bis(4-methylphenyl)anthracen-9-amine (PubChem CID 158552329) has the molecular formula C126H100N4 and a molecular weight of 1670.21 g/mol. Its IUPAC name is 10-[3-methyl-5-[10-(4-methyl-N-(4-methylphenyl)anilino)anthracen-9-yl]phenyl]-N,N-bis(4-methylphenyl)anthracen-9-amine.

Molecular Properties

• Compound Name: 10-[3-methyl-5-[10-(4-methyl-N-(4-methylphenyl)anilino)anthracen-9-yl]phenyl]-N,N-bis(4-methylphenyl)anthracen-9-amine
• PubChem CID: 158552329
• Molecular Formula: C126H100N4
• Molecular Weight: 1670.21 g/mol
• Exact Mass: 1668.79
• IUPAC Name: 10-[3-methyl-5-[10-(4-methyl-N-(4-methylphenyl)anilino)anthracen-9-yl]phenyl]-N,N-bis(4-methylphenyl)anthracen-9-amine
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2c3ccccc3c(-c3cc(C)cc(-c4c5ccccc5c(N(c5ccc(C)cc5)c5ccc(C)cc5)c5ccccc45)c3)c3ccccc23)cc1.Cc1ccc(N(c2ccc(C)cc2)c2c3ccccc3c(-c3cc(C)cc(-c4c5ccccc5c(N(c5ccc(C)cc5)c5ccc(C)cc5)c5ccccc45)c3)c3ccccc23)cc1
• InChI: InChI=1S/2C63H50N2/c2*1-41-22-30-48(31-23-41)64(49-32-24-42(2)25-33-49)62-56-18-10-6-14-52(56)60(53-15-7-11-19-57(53)62)46-38-45(5)39-47(40-46)61-54-16-8-12-20-58(54)63(59-21-13-9-17-55(59)61)65(50-34-26-43(3)27-35-50)51-36-28-44(4)29-37-51/h2*6-40H,1-5H3
• InChIKey: HPWITRFNGANVSX-UHFFFAOYSA-N
• XLogP: 36.23
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1670.21
LogP ≤ 5	36.23
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 10-[3-methyl-5-[10-(4-methyl-N-(4-methylphenyl)anilino)anthracen-9-yl]phenyl]-N,N-bis(4-methylphenyl)anthracen-9-amine?

The IUPAC name of 10-[3-methyl-5-[10-(4-methyl-N-(4-methylphenyl)anilino)anthracen-9-yl]phenyl]-N,N-bis(4-methylphenyl)anthracen-9-amine (CID 158552329) is 10-[3-methyl-5-[10-(4-methyl-N-(4-methylphenyl)anilino)anthracen-9-yl]phenyl]-N,N-bis(4-methylphenyl)anthracen-9-amine.

What is the SMILES notation for 10-[3-methyl-5-[10-(4-methyl-N-(4-methylphenyl)anilino)anthracen-9-yl]phenyl]-N,N-bis(4-methylphenyl)anthracen-9-amine?

The canonical SMILES for 10-[3-methyl-5-[10-(4-methyl-N-(4-methylphenyl)anilino)anthracen-9-yl]phenyl]-N,N-bis(4-methylphenyl)anthracen-9-amine is Cc1ccc(N(c2ccc(C)cc2)c2c3ccccc3c(-c3cc(C)cc(-c4c5ccccc5c(N(c5ccc(C)cc5)c5ccc(C)cc5)c5ccccc45)c3)c3ccccc23)cc1.Cc1ccc(N(c2ccc(C)cc2)c2c3ccccc3c(-c3cc(C)cc(-c4c5ccccc5c(N(c5ccc(C)cc5)c5ccc(C)cc5)c5ccccc45)c3)c3ccccc23)cc1.

What is the InChIKey of 10-[3-methyl-5-[10-(4-methyl-N-(4-methylphenyl)anilino)anthracen-9-yl]phenyl]-N,N-bis(4-methylphenyl)anthracen-9-amine?

The InChIKey is HPWITRFNGANVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C63H50N2/c2*1-41-22-30-48(31-23-41)64(49-32-24-42(2)25-33-49)62-56-18-10-6-14-52(56)60(53-15-7-11-19-57(53)62)46-38-45(5)39-47(40-46)61-54-16-8-12-20-58(54)63(59-21-13-9-17-55(59)61)65(50-34-26-43(3)27-35-50)51-36-28-44(4)29-37-51/h2*6-40H,1-5H3.

What are the key properties of 10-[3-methyl-5-[10-(4-methyl-N-(4-methylphenyl)anilino)anthracen-9-yl]phenyl]-N,N-bis(4-methylphenyl)anthracen-9-amine?

10-[3-methyl-5-[10-(4-methyl-N-(4-methylphenyl)anilino)anthracen-9-yl]phenyl]-N,N-bis(4-methylphenyl)anthracen-9-amine has a molecular weight of 1670.21 g/mol, XLogP of 36.23, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-methyl-5-[10-(4-methyl-N-(4-methylphenyl)anilino)anthracen-9-yl]phenyl]-N,N-bis(4-methylphenyl)anthracen-9-amine is sourced from PubChem (CID 158552329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).