9,10-ditert-butyl-7-N,7-N-diphenyl-2-N,2-N-dipyridin-2-ylanthracene-2,7-diamine

C44H42N4 — CID 59194887

About 9,10-ditert-butyl-7-N,7-N-diphenyl-2-N,2-N-dipyridin-2-ylanthracene-2,7-diamine

9,10-ditert-butyl-7-N,7-N-diphenyl-2-N,2-N-dipyridin-2-ylanthracene-2,7-diamine (PubChem CID 59194887) has the molecular formula C44H42N4 and a molecular weight of 626.85 g/mol. Its IUPAC name is 9,10-ditert-butyl-7-N,7-N-diphenyl-2-N,2-N-dipyridin-2-ylanthracene-2,7-diamine.

Molecular Properties

• Compound Name: 9,10-ditert-butyl-7-N,7-N-diphenyl-2-N,2-N-dipyridin-2-ylanthracene-2,7-diamine
• PubChem CID: 59194887
• Molecular Formula: C44H42N4
• Molecular Weight: 626.85 g/mol
• Exact Mass: 626.34
• IUPAC Name: 9,10-ditert-butyl-7-N,7-N-diphenyl-2-N,2-N-dipyridin-2-ylanthracene-2,7-diamine
• SMILES: CC(C)(C)c1c2ccc(N(c3ccccc3)c3ccccc3)cc2c(C(C)(C)C)c2cc(N(c3ccccn3)c3ccccn3)ccc12
• InChI: InChI=1S/C44H42N4/c1-43(2,3)41-35-25-23-33(47(31-17-9-7-10-18-31)32-19-11-8-12-20-32)29-37(35)42(44(4,5)6)38-30-34(24-26-36(38)41)48(39-21-13-15-27-45-39)40-22-14-16-28-46-40/h7-30H,1-6H3
• InChIKey: NREHRZABHBOCLA-UHFFFAOYSA-N
• XLogP: 12.32
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.85
LogP ≤ 5	12.32
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 9,10-ditert-butyl-7-N,7-N-diphenyl-2-N,2-N-dipyridin-2-ylanthracene-2,7-diamine?

The IUPAC name of 9,10-ditert-butyl-7-N,7-N-diphenyl-2-N,2-N-dipyridin-2-ylanthracene-2,7-diamine (CID 59194887) is 9,10-ditert-butyl-7-N,7-N-diphenyl-2-N,2-N-dipyridin-2-ylanthracene-2,7-diamine.

What is the SMILES notation for 9,10-ditert-butyl-7-N,7-N-diphenyl-2-N,2-N-dipyridin-2-ylanthracene-2,7-diamine?

The canonical SMILES for 9,10-ditert-butyl-7-N,7-N-diphenyl-2-N,2-N-dipyridin-2-ylanthracene-2,7-diamine is CC(C)(C)c1c2ccc(N(c3ccccc3)c3ccccc3)cc2c(C(C)(C)C)c2cc(N(c3ccccn3)c3ccccn3)ccc12.

What is the InChIKey of 9,10-ditert-butyl-7-N,7-N-diphenyl-2-N,2-N-dipyridin-2-ylanthracene-2,7-diamine?

The InChIKey is NREHRZABHBOCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N4/c1-43(2,3)41-35-25-23-33(47(31-17-9-7-10-18-31)32-19-11-8-12-20-32)29-37(35)42(44(4,5)6)38-30-34(24-26-36(38)41)48(39-21-13-15-27-45-39)40-22-14-16-28-46-40/h7-30H,1-6H3.

What are the key properties of 9,10-ditert-butyl-7-N,7-N-diphenyl-2-N,2-N-dipyridin-2-ylanthracene-2,7-diamine?

9,10-ditert-butyl-7-N,7-N-diphenyl-2-N,2-N-dipyridin-2-ylanthracene-2,7-diamine has a molecular weight of 626.85 g/mol, XLogP of 12.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,10-ditert-butyl-7-N,7-N-diphenyl-2-N,2-N-dipyridin-2-ylanthracene-2,7-diamine is sourced from PubChem (CID 59194887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).