1-N,1-N,6-N,6-N-tetra(dibenzofuran-4-yl)-3-propan-2-ylpyrene-1,6-diamine

C67H42N2O4 — CID 87618177

About 1-N,1-N,6-N,6-N-tetra(dibenzofuran-4-yl)-3-propan-2-ylpyrene-1,6-diamine

1-N,1-N,6-N,6-N-tetra(dibenzofuran-4-yl)-3-propan-2-ylpyrene-1,6-diamine (PubChem CID 87618177) has the molecular formula C67H42N2O4 and a molecular weight of 939.08 g/mol. Its IUPAC name is 1-N,1-N,6-N,6-N-tetra(dibenzofuran-4-yl)-3-propan-2-ylpyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,1-N,6-N,6-N-tetra(dibenzofuran-4-yl)-3-propan-2-ylpyrene-1,6-diamine
• PubChem CID: 87618177
• Molecular Formula: C67H42N2O4
• Molecular Weight: 939.08 g/mol
• Exact Mass: 938.31
• IUPAC Name: 1-N,1-N,6-N,6-N-tetra(dibenzofuran-4-yl)-3-propan-2-ylpyrene-1,6-diamine
• SMILES: CC(C)c1cc(N(c2cccc3c2oc2ccccc23)c2cccc3c2oc2ccccc23)c2ccc3ccc(N(c4cccc5c4oc4ccccc45)c4cccc5c4oc4ccccc45)c4ccc1c2c34
• InChI: InChI=1S/C67H42N2O4/c1-38(2)51-37-57(69(55-25-13-21-47-42-17-5-9-29-60(42)72-66(47)55)56-26-14-22-48-43-18-6-10-30-61(43)73-67(48)56)50-33-31-39-32-36-52(49-35-34-44(51)63(50)62(39)49)68(53-23-11-19-45-40-15-3-7-27-58(40)70-64(45)53)54-24-12-20-46-41-16-4-8-28-59(41)71-65(46)54/h3-38H,1-2H3
• InChIKey: LTIIRVZLMYBWRO-UHFFFAOYSA-N
• XLogP: 20.24
• TPSA: 59.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.08
LogP ≤ 5	20.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-tetra(dibenzofuran-4-yl)-3-propan-2-ylpyrene-1,6-diamine?

The IUPAC name of 1-N,1-N,6-N,6-N-tetra(dibenzofuran-4-yl)-3-propan-2-ylpyrene-1,6-diamine (CID 87618177) is 1-N,1-N,6-N,6-N-tetra(dibenzofuran-4-yl)-3-propan-2-ylpyrene-1,6-diamine.

What is the SMILES notation for 1-N,1-N,6-N,6-N-tetra(dibenzofuran-4-yl)-3-propan-2-ylpyrene-1,6-diamine?

The canonical SMILES for 1-N,1-N,6-N,6-N-tetra(dibenzofuran-4-yl)-3-propan-2-ylpyrene-1,6-diamine is CC(C)c1cc(N(c2cccc3c2oc2ccccc23)c2cccc3c2oc2ccccc23)c2ccc3ccc(N(c4cccc5c4oc4ccccc45)c4cccc5c4oc4ccccc45)c4ccc1c2c34.

What is the InChIKey of 1-N,1-N,6-N,6-N-tetra(dibenzofuran-4-yl)-3-propan-2-ylpyrene-1,6-diamine?

The InChIKey is LTIIRVZLMYBWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H42N2O4/c1-38(2)51-37-57(69(55-25-13-21-47-42-17-5-9-29-60(42)72-66(47)55)56-26-14-22-48-43-18-6-10-30-61(43)73-67(48)56)50-33-31-39-32-36-52(49-35-34-44(51)63(50)62(39)49)68(53-23-11-19-45-40-15-3-7-27-58(40)70-64(45)53)54-24-12-20-46-41-16-4-8-28-59(41)71-65(46)54/h3-38H,1-2H3.

What are the key properties of 1-N,1-N,6-N,6-N-tetra(dibenzofuran-4-yl)-3-propan-2-ylpyrene-1,6-diamine?

1-N,1-N,6-N,6-N-tetra(dibenzofuran-4-yl)-3-propan-2-ylpyrene-1,6-diamine has a molecular weight of 939.08 g/mol, XLogP of 20.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,1-N,6-N,6-N-tetra(dibenzofuran-4-yl)-3-propan-2-ylpyrene-1,6-diamine is sourced from PubChem (CID 87618177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).