1-N,6-N-di(dibenzofuran-4-yl)-3-ethyl-1-N,6-N-bis(2-methylphenyl)-8-propylpyrene-1,6-diamine

C59H46N2O2 — CID 164818471

About 1-N,6-N-di(dibenzofuran-4-yl)-3-ethyl-1-N,6-N-bis(2-methylphenyl)-8-propylpyrene-1,6-diamine

1-N,6-N-di(dibenzofuran-4-yl)-3-ethyl-1-N,6-N-bis(2-methylphenyl)-8-propylpyrene-1,6-diamine (PubChem CID 164818471) has the molecular formula C59H46N2O2 and a molecular weight of 815.03 g/mol. Its IUPAC name is 1-N,6-N-di(dibenzofuran-4-yl)-3-ethyl-1-N,6-N-bis(2-methylphenyl)-8-propylpyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-di(dibenzofuran-4-yl)-3-ethyl-1-N,6-N-bis(2-methylphenyl)-8-propylpyrene-1,6-diamine
• PubChem CID: 164818471
• Molecular Formula: C59H46N2O2
• Molecular Weight: 815.03 g/mol
• Exact Mass: 814.36
• IUPAC Name: 1-N,6-N-di(dibenzofuran-4-yl)-3-ethyl-1-N,6-N-bis(2-methylphenyl)-8-propylpyrene-1,6-diamine
• SMILES: CCCc1cc(N(c2ccccc2C)c2cccc3c2oc2ccccc23)c2ccc3c(CC)cc(N(c4ccccc4C)c4cccc5c4oc4ccccc45)c4ccc1c2c34
• InChI: InChI=1S/C59H46N2O2/c1-5-17-39-35-53(61(49-25-12-8-19-37(49)4)51-27-16-23-45-43-21-10-14-29-55(43)63-59(45)51)47-32-30-40-38(6-2)34-52(46-33-31-41(39)57(47)56(40)46)60(48-24-11-7-18-36(48)3)50-26-15-22-44-42-20-9-13-28-54(42)62-58(44)50/h7-16,18-35H,5-6,17H2,1-4H3
• InChIKey: PKJZYRTTWMAHGQ-UHFFFAOYSA-N
• XLogP: 17.45
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.03
LogP ≤ 5	17.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-di(dibenzofuran-4-yl)-3-ethyl-1-N,6-N-bis(2-methylphenyl)-8-propylpyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-di(dibenzofuran-4-yl)-3-ethyl-1-N,6-N-bis(2-methylphenyl)-8-propylpyrene-1,6-diamine (CID 164818471) is 1-N,6-N-di(dibenzofuran-4-yl)-3-ethyl-1-N,6-N-bis(2-methylphenyl)-8-propylpyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-di(dibenzofuran-4-yl)-3-ethyl-1-N,6-N-bis(2-methylphenyl)-8-propylpyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-di(dibenzofuran-4-yl)-3-ethyl-1-N,6-N-bis(2-methylphenyl)-8-propylpyrene-1,6-diamine is CCCc1cc(N(c2ccccc2C)c2cccc3c2oc2ccccc23)c2ccc3c(CC)cc(N(c4ccccc4C)c4cccc5c4oc4ccccc45)c4ccc1c2c34.

What is the InChIKey of 1-N,6-N-di(dibenzofuran-4-yl)-3-ethyl-1-N,6-N-bis(2-methylphenyl)-8-propylpyrene-1,6-diamine?

The InChIKey is PKJZYRTTWMAHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H46N2O2/c1-5-17-39-35-53(61(49-25-12-8-19-37(49)4)51-27-16-23-45-43-21-10-14-29-55(43)63-59(45)51)47-32-30-40-38(6-2)34-52(46-33-31-41(39)57(47)56(40)46)60(48-24-11-7-18-36(48)3)50-26-15-22-44-42-20-9-13-28-54(42)62-58(44)50/h7-16,18-35H,5-6,17H2,1-4H3.

What are the key properties of 1-N,6-N-di(dibenzofuran-4-yl)-3-ethyl-1-N,6-N-bis(2-methylphenyl)-8-propylpyrene-1,6-diamine?

1-N,6-N-di(dibenzofuran-4-yl)-3-ethyl-1-N,6-N-bis(2-methylphenyl)-8-propylpyrene-1,6-diamine has a molecular weight of 815.03 g/mol, XLogP of 17.45, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,6-N-di(dibenzofuran-4-yl)-3-ethyl-1-N,6-N-bis(2-methylphenyl)-8-propylpyrene-1,6-diamine is sourced from PubChem (CID 164818471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).