1-N,6-N-bis(3-tert-butylphenyl)-3,8-diethyl-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine

C60H56N2 — CID 143848170

About 1-N,6-N-bis(3-tert-butylphenyl)-3,8-diethyl-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine

1-N,6-N-bis(3-tert-butylphenyl)-3,8-diethyl-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine (PubChem CID 143848170) has the molecular formula C60H56N2 and a molecular weight of 805.12 g/mol. Its IUPAC name is 1-N,6-N-bis(3-tert-butylphenyl)-3,8-diethyl-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(3-tert-butylphenyl)-3,8-diethyl-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine
• PubChem CID: 143848170
• Molecular Formula: C60H56N2
• Molecular Weight: 805.12 g/mol
• Exact Mass: 804.44
• IUPAC Name: 1-N,6-N-bis(3-tert-butylphenyl)-3,8-diethyl-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine
• SMILES: CCc1cc(N(c2cccc(C(C)(C)C)c2)c2cccc3ccccc23)c2ccc3c(CC)cc(N(c4cccc(C(C)(C)C)c4)c4cccc5ccccc45)c4ccc1c2c34
• InChI: InChI=1S/C60H56N2/c1-9-39-35-55(61(45-25-17-23-43(37-45)59(3,4)5)53-29-15-21-41-19-11-13-27-47(41)53)51-34-32-50-40(10-2)36-56(52-33-31-49(39)57(51)58(50)52)62(46-26-18-24-44(38-46)60(6,7)8)54-30-16-22-42-20-12-14-28-48(42)54/h11-38H,9-10H2,1-8H3
• InChIKey: UPPAQZOHZXXTIJ-UHFFFAOYSA-N
• XLogP: 17.55
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.12
LogP ≤ 5	17.55
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,6-N-bis(3-tert-butylphenyl)-3,8-diethyl-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(3-tert-butylphenyl)-3,8-diethyl-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine (CID 143848170) is 1-N,6-N-bis(3-tert-butylphenyl)-3,8-diethyl-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis(3-tert-butylphenyl)-3,8-diethyl-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis(3-tert-butylphenyl)-3,8-diethyl-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine is CCc1cc(N(c2cccc(C(C)(C)C)c2)c2cccc3ccccc23)c2ccc3c(CC)cc(N(c4cccc(C(C)(C)C)c4)c4cccc5ccccc45)c4ccc1c2c34.

What is the InChIKey of 1-N,6-N-bis(3-tert-butylphenyl)-3,8-diethyl-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine?

The InChIKey is UPPAQZOHZXXTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H56N2/c1-9-39-35-55(61(45-25-17-23-43(37-45)59(3,4)5)53-29-15-21-41-19-11-13-27-47(41)53)51-34-32-50-40(10-2)36-56(52-33-31-49(39)57(51)58(50)52)62(46-26-18-24-44(38-46)60(6,7)8)54-30-16-22-42-20-12-14-28-48(42)54/h11-38H,9-10H2,1-8H3.

What are the key properties of 1-N,6-N-bis(3-tert-butylphenyl)-3,8-diethyl-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine?

1-N,6-N-bis(3-tert-butylphenyl)-3,8-diethyl-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine has a molecular weight of 805.12 g/mol, XLogP of 17.55, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,6-N-bis(3-tert-butylphenyl)-3,8-diethyl-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine is sourced from PubChem (CID 143848170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).