1-N-[4-[N-anthracen-1-yl-4-(4-methylanilino)anilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine

C51H40N4 — CID 121338007

About 1-N-[4-[N-anthracen-1-yl-4-(4-methylanilino)anilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine

1-N-[4-[N-anthracen-1-yl-4-(4-methylanilino)anilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine (PubChem CID 121338007) has the molecular formula C51H40N4 and a molecular weight of 708.91 g/mol. Its IUPAC name is 1-N-[4-[N-anthracen-1-yl-4-(4-methylanilino)anilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine.

Molecular Properties

• Compound Name: 1-N-[4-[N-anthracen-1-yl-4-(4-methylanilino)anilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine
• PubChem CID: 121338007
• Molecular Formula: C51H40N4
• Molecular Weight: 708.91 g/mol
• Exact Mass: 708.33
• IUPAC Name: 1-N-[4-[N-anthracen-1-yl-4-(4-methylanilino)anilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine
• SMILES: Cc1ccc(Nc2ccc(N(c3ccc(Nc4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)c3cccc4cc5ccccc5cc34)cc2)cc1
• InChI: InChI=1S/C51H40N4/c1-37-19-21-41(22-20-37)52-43-25-31-48(32-26-43)55(51-18-10-13-40-35-38-11-8-9-12-39(38)36-50(40)51)49-33-27-44(28-34-49)53-42-23-29-47(30-24-42)54(45-14-4-2-5-15-45)46-16-6-3-7-17-46/h2-36,52-53H,1H3
• InChIKey: DRUWPNUAYYBKIY-UHFFFAOYSA-N
• XLogP: 14.73
• TPSA: 30.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.91
LogP ≤ 5	14.73
H-Bond Donors ≤ 5	2
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 1-N-[4-[N-anthracen-1-yl-4-(4-methylanilino)anilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine?

The IUPAC name of 1-N-[4-[N-anthracen-1-yl-4-(4-methylanilino)anilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine (CID 121338007) is 1-N-[4-[N-anthracen-1-yl-4-(4-methylanilino)anilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine.

What is the SMILES notation for 1-N-[4-[N-anthracen-1-yl-4-(4-methylanilino)anilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine?

The canonical SMILES for 1-N-[4-[N-anthracen-1-yl-4-(4-methylanilino)anilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine is Cc1ccc(Nc2ccc(N(c3ccc(Nc4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)c3cccc4cc5ccccc5cc34)cc2)cc1.

What is the InChIKey of 1-N-[4-[N-anthracen-1-yl-4-(4-methylanilino)anilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine?

The InChIKey is DRUWPNUAYYBKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H40N4/c1-37-19-21-41(22-20-37)52-43-25-31-48(32-26-43)55(51-18-10-13-40-35-38-11-8-9-12-39(38)36-50(40)51)49-33-27-44(28-34-49)53-42-23-29-47(30-24-42)54(45-14-4-2-5-15-45)46-16-6-3-7-17-46/h2-36,52-53H,1H3.

What are the key properties of 1-N-[4-[N-anthracen-1-yl-4-(4-methylanilino)anilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine?

1-N-[4-[N-anthracen-1-yl-4-(4-methylanilino)anilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine has a molecular weight of 708.91 g/mol, XLogP of 14.73, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[N-anthracen-1-yl-4-(4-methylanilino)anilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine is sourced from PubChem (CID 121338007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).