3,8-di(butan-2-yl)-1-N,6-N-dinaphthalen-1-yl-1-N,6-N-diphenylpyrene-1,6-diamine

C56H48N2 — CID 143848232

About 3,8-di(butan-2-yl)-1-N,6-N-dinaphthalen-1-yl-1-N,6-N-diphenylpyrene-1,6-diamine

3,8-di(butan-2-yl)-1-N,6-N-dinaphthalen-1-yl-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 143848232) has the molecular formula C56H48N2 and a molecular weight of 749.01 g/mol. Its IUPAC name is 3,8-di(butan-2-yl)-1-N,6-N-dinaphthalen-1-yl-1-N,6-N-diphenylpyrene-1,6-diamine.

Molecular Properties

• Compound Name: 3,8-di(butan-2-yl)-1-N,6-N-dinaphthalen-1-yl-1-N,6-N-diphenylpyrene-1,6-diamine
• PubChem CID: 143848232
• Molecular Formula: C56H48N2
• Molecular Weight: 749.01 g/mol
• Exact Mass: 748.38
• IUPAC Name: 3,8-di(butan-2-yl)-1-N,6-N-dinaphthalen-1-yl-1-N,6-N-diphenylpyrene-1,6-diamine
• SMILES: CCC(C)c1cc(N(c2ccccc2)c2cccc3ccccc23)c2ccc3c(C(C)CC)cc(N(c4ccccc4)c4cccc5ccccc45)c4ccc1c2c34
• InChI: InChI=1S/C56H48N2/c1-5-37(3)49-35-53(57(41-23-9-7-10-24-41)51-29-17-21-39-19-13-15-27-43(39)51)47-34-32-46-50(38(4)6-2)36-54(48-33-31-45(49)55(47)56(46)48)58(42-25-11-8-12-26-42)52-30-18-22-40-20-14-16-28-44(40)52/h7-38H,5-6H2,1-4H3
• InChIKey: KITWTYRVYYAJOE-UHFFFAOYSA-N
• XLogP: 16.86
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.01
LogP ≤ 5	16.86
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 3,8-di(butan-2-yl)-1-N,6-N-dinaphthalen-1-yl-1-N,6-N-diphenylpyrene-1,6-diamine?

The IUPAC name of 3,8-di(butan-2-yl)-1-N,6-N-dinaphthalen-1-yl-1-N,6-N-diphenylpyrene-1,6-diamine (CID 143848232) is 3,8-di(butan-2-yl)-1-N,6-N-dinaphthalen-1-yl-1-N,6-N-diphenylpyrene-1,6-diamine.

What is the SMILES notation for 3,8-di(butan-2-yl)-1-N,6-N-dinaphthalen-1-yl-1-N,6-N-diphenylpyrene-1,6-diamine?

The canonical SMILES for 3,8-di(butan-2-yl)-1-N,6-N-dinaphthalen-1-yl-1-N,6-N-diphenylpyrene-1,6-diamine is CCC(C)c1cc(N(c2ccccc2)c2cccc3ccccc23)c2ccc3c(C(C)CC)cc(N(c4ccccc4)c4cccc5ccccc45)c4ccc1c2c34.

What is the InChIKey of 3,8-di(butan-2-yl)-1-N,6-N-dinaphthalen-1-yl-1-N,6-N-diphenylpyrene-1,6-diamine?

The InChIKey is KITWTYRVYYAJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H48N2/c1-5-37(3)49-35-53(57(41-23-9-7-10-24-41)51-29-17-21-39-19-13-15-27-43(39)51)47-34-32-46-50(38(4)6-2)36-54(48-33-31-45(49)55(47)56(46)48)58(42-25-11-8-12-26-42)52-30-18-22-40-20-14-16-28-44(40)52/h7-38H,5-6H2,1-4H3.

What are the key properties of 3,8-di(butan-2-yl)-1-N,6-N-dinaphthalen-1-yl-1-N,6-N-diphenylpyrene-1,6-diamine?

3,8-di(butan-2-yl)-1-N,6-N-dinaphthalen-1-yl-1-N,6-N-diphenylpyrene-1,6-diamine has a molecular weight of 749.01 g/mol, XLogP of 16.86, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,8-di(butan-2-yl)-1-N,6-N-dinaphthalen-1-yl-1-N,6-N-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 143848232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).