9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-dipyridin-2-ylanthracene-9,10-diamine

C55H40N4 — CID 59372246

About 9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-dipyridin-2-ylanthracene-9,10-diamine

9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-dipyridin-2-ylanthracene-9,10-diamine (PubChem CID 59372246) has the molecular formula C55H40N4 and a molecular weight of 756.95 g/mol. Its IUPAC name is 9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-dipyridin-2-ylanthracene-9,10-diamine.

Molecular Properties

• Compound Name: 9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-dipyridin-2-ylanthracene-9,10-diamine
• PubChem CID: 59372246
• Molecular Formula: C55H40N4
• Molecular Weight: 756.95 g/mol
• Exact Mass: 756.33
• IUPAC Name: 9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-dipyridin-2-ylanthracene-9,10-diamine
• SMILES: Cc1ccc2c(N(c3ccccn3)c3c4ccccc4cc4ccccc34)c3cc(C)c(C)cc3c(N(c3ccccn3)c3c4ccccc4cc4ccccc34)c2c1
• InChI: InChI=1S/C55H40N4/c1-35-26-27-46-47(30-35)55(59(51-25-13-15-29-57-51)53-44-22-10-6-18-40(44)34-41-19-7-11-23-45(41)53)49-32-37(3)36(2)31-48(49)54(46)58(50-24-12-14-28-56-50)52-42-20-8-4-16-38(42)33-39-17-5-9-21-43(39)52/h4-34H,1-3H3
• InChIKey: WPXKVKWJUCCAIM-UHFFFAOYSA-N
• XLogP: 15.26
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.95
LogP ≤ 5	15.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-dipyridin-2-ylanthracene-9,10-diamine?

The IUPAC name of 9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-dipyridin-2-ylanthracene-9,10-diamine (CID 59372246) is 9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-dipyridin-2-ylanthracene-9,10-diamine.

What is the SMILES notation for 9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-dipyridin-2-ylanthracene-9,10-diamine?

The canonical SMILES for 9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-dipyridin-2-ylanthracene-9,10-diamine is Cc1ccc2c(N(c3ccccn3)c3c4ccccc4cc4ccccc34)c3cc(C)c(C)cc3c(N(c3ccccn3)c3c4ccccc4cc4ccccc34)c2c1.

What is the InChIKey of 9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-dipyridin-2-ylanthracene-9,10-diamine?

The InChIKey is WPXKVKWJUCCAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H40N4/c1-35-26-27-46-47(30-35)55(59(51-25-13-15-29-57-51)53-44-22-10-6-18-40(44)34-41-19-7-11-23-45(41)53)49-32-37(3)36(2)31-48(49)54(46)58(50-24-12-14-28-56-50)52-42-20-8-4-16-38(42)33-39-17-5-9-21-43(39)52/h4-34H,1-3H3.

What are the key properties of 9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-dipyridin-2-ylanthracene-9,10-diamine?

9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-dipyridin-2-ylanthracene-9,10-diamine has a molecular weight of 756.95 g/mol, XLogP of 15.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-dipyridin-2-ylanthracene-9,10-diamine is sourced from PubChem (CID 59372246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).