9-N-anthracen-9-yl-2,3,6-trimethyl-10-N-naphthalen-1-yl-9-N,10-N-diphenylanthracene-9,10-diamine

C53H40N2 — CID 59372294

About 9-N-anthracen-9-yl-2,3,6-trimethyl-10-N-naphthalen-1-yl-9-N,10-N-diphenylanthracene-9,10-diamine

9-N-anthracen-9-yl-2,3,6-trimethyl-10-N-naphthalen-1-yl-9-N,10-N-diphenylanthracene-9,10-diamine (PubChem CID 59372294) has the molecular formula C53H40N2 and a molecular weight of 704.92 g/mol. Its IUPAC name is 9-N-anthracen-9-yl-2,3,6-trimethyl-10-N-naphthalen-1-yl-9-N,10-N-diphenylanthracene-9,10-diamine.

Molecular Properties

• Compound Name: 9-N-anthracen-9-yl-2,3,6-trimethyl-10-N-naphthalen-1-yl-9-N,10-N-diphenylanthracene-9,10-diamine
• PubChem CID: 59372294
• Molecular Formula: C53H40N2
• Molecular Weight: 704.92 g/mol
• Exact Mass: 704.32
• IUPAC Name: 9-N-anthracen-9-yl-2,3,6-trimethyl-10-N-naphthalen-1-yl-9-N,10-N-diphenylanthracene-9,10-diamine
• SMILES: Cc1ccc2c(N(c3ccccc3)c3c4ccccc4cc4ccccc34)c3cc(C)c(C)cc3c(N(c3ccccc3)c3cccc4ccccc34)c2c1
• InChI: InChI=1S/C53H40N2/c1-35-29-30-46-47(31-35)53(54(41-21-6-4-7-22-41)50-28-16-20-38-17-10-13-25-43(38)50)49-33-37(3)36(2)32-48(49)52(46)55(42-23-8-5-9-24-42)51-44-26-14-11-18-39(44)34-40-19-12-15-27-45(40)51/h4-34H,1-3H3
• InChIKey: USTJBIKJWRTNCH-UHFFFAOYSA-N
• XLogP: 15.32
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.92
LogP ≤ 5	15.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-N-anthracen-9-yl-2,3,6-trimethyl-10-N-naphthalen-1-yl-9-N,10-N-diphenylanthracene-9,10-diamine?

The IUPAC name of 9-N-anthracen-9-yl-2,3,6-trimethyl-10-N-naphthalen-1-yl-9-N,10-N-diphenylanthracene-9,10-diamine (CID 59372294) is 9-N-anthracen-9-yl-2,3,6-trimethyl-10-N-naphthalen-1-yl-9-N,10-N-diphenylanthracene-9,10-diamine.

What is the SMILES notation for 9-N-anthracen-9-yl-2,3,6-trimethyl-10-N-naphthalen-1-yl-9-N,10-N-diphenylanthracene-9,10-diamine?

The canonical SMILES for 9-N-anthracen-9-yl-2,3,6-trimethyl-10-N-naphthalen-1-yl-9-N,10-N-diphenylanthracene-9,10-diamine is Cc1ccc2c(N(c3ccccc3)c3c4ccccc4cc4ccccc34)c3cc(C)c(C)cc3c(N(c3ccccc3)c3cccc4ccccc34)c2c1.

What is the InChIKey of 9-N-anthracen-9-yl-2,3,6-trimethyl-10-N-naphthalen-1-yl-9-N,10-N-diphenylanthracene-9,10-diamine?

The InChIKey is USTJBIKJWRTNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H40N2/c1-35-29-30-46-47(31-35)53(54(41-21-6-4-7-22-41)50-28-16-20-38-17-10-13-25-43(38)50)49-33-37(3)36(2)32-48(49)52(46)55(42-23-8-5-9-24-42)51-44-26-14-11-18-39(44)34-40-19-12-15-27-45(40)51/h4-34H,1-3H3.

What are the key properties of 9-N-anthracen-9-yl-2,3,6-trimethyl-10-N-naphthalen-1-yl-9-N,10-N-diphenylanthracene-9,10-diamine?

9-N-anthracen-9-yl-2,3,6-trimethyl-10-N-naphthalen-1-yl-9-N,10-N-diphenylanthracene-9,10-diamine has a molecular weight of 704.92 g/mol, XLogP of 15.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N-anthracen-9-yl-2,3,6-trimethyl-10-N-naphthalen-1-yl-9-N,10-N-diphenylanthracene-9,10-diamine is sourced from PubChem (CID 59372294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).