1-N,1-N,6-N,6-N-tetranaphthalen-2-ylpyrene-1,6-diamine

C56H36N2 — CID 59027571

About 1-N,1-N,6-N,6-N-tetranaphthalen-2-ylpyrene-1,6-diamine

1-N,1-N,6-N,6-N-tetranaphthalen-2-ylpyrene-1,6-diamine (PubChem CID 59027571) has the molecular formula C56H36N2 and a molecular weight of 736.92 g/mol. Its IUPAC name is 1-N,1-N,6-N,6-N-tetranaphthalen-2-ylpyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,1-N,6-N,6-N-tetranaphthalen-2-ylpyrene-1,6-diamine
• PubChem CID: 59027571
• Molecular Formula: C56H36N2
• Molecular Weight: 736.92 g/mol
• Exact Mass: 736.29
• IUPAC Name: 1-N,1-N,6-N,6-N-tetranaphthalen-2-ylpyrene-1,6-diamine
• SMILES: c1ccc2cc(N(c3ccc4ccccc4c3)c3ccc4ccc5c(N(c6ccc7ccccc7c6)c6ccc7ccccc7c6)ccc6ccc3c4c65)ccc2c1
• InChI: InChI=1S/C56H36N2/c1-5-13-43-33-47(25-17-37(43)9-1)57(48-26-18-38-10-2-6-14-44(38)34-48)53-31-23-41-22-30-52-54(32-24-42-21-29-51(53)55(41)56(42)52)58(49-27-19-39-11-3-7-15-45(39)35-49)50-28-20-40-12-4-8-16-46(40)36-50/h1-36H
• InChIKey: SCMUAKUVWUNYNO-UHFFFAOYSA-N
• XLogP: 16.14
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.92
LogP ≤ 5	16.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,6-N,6-N-tetranaphthalen-2-ylpyrene-1,6-diamine?

The IUPAC name of 1-N,1-N,6-N,6-N-tetranaphthalen-2-ylpyrene-1,6-diamine (CID 59027571) is 1-N,1-N,6-N,6-N-tetranaphthalen-2-ylpyrene-1,6-diamine.

What is the SMILES notation for 1-N,1-N,6-N,6-N-tetranaphthalen-2-ylpyrene-1,6-diamine?

The canonical SMILES for 1-N,1-N,6-N,6-N-tetranaphthalen-2-ylpyrene-1,6-diamine is c1ccc2cc(N(c3ccc4ccccc4c3)c3ccc4ccc5c(N(c6ccc7ccccc7c6)c6ccc7ccccc7c6)ccc6ccc3c4c65)ccc2c1.

What is the InChIKey of 1-N,1-N,6-N,6-N-tetranaphthalen-2-ylpyrene-1,6-diamine?

The InChIKey is SCMUAKUVWUNYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N2/c1-5-13-43-33-47(25-17-37(43)9-1)57(48-26-18-38-10-2-6-14-44(38)34-48)53-31-23-41-22-30-52-54(32-24-42-21-29-51(53)55(41)56(42)52)58(49-27-19-39-11-3-7-15-45(39)35-49)50-28-20-40-12-4-8-16-46(40)36-50/h1-36H.

What are the key properties of 1-N,1-N,6-N,6-N-tetranaphthalen-2-ylpyrene-1,6-diamine?

1-N,1-N,6-N,6-N-tetranaphthalen-2-ylpyrene-1,6-diamine has a molecular weight of 736.92 g/mol, XLogP of 16.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,1-N,6-N,6-N-tetranaphthalen-2-ylpyrene-1,6-diamine is sourced from PubChem (CID 59027571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).