2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-bis(4-propan-2-ylphenyl)pyrene-2,7-diamine

C58H44N2O2 — CID 129082361

About 2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-bis(4-propan-2-ylphenyl)pyrene-2,7-diamine

2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-bis(4-propan-2-ylphenyl)pyrene-2,7-diamine (PubChem CID 129082361) has the molecular formula C58H44N2O2 and a molecular weight of 801.00 g/mol. Its IUPAC name is 2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-bis(4-propan-2-ylphenyl)pyrene-2,7-diamine.

Molecular Properties

• Compound Name: 2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-bis(4-propan-2-ylphenyl)pyrene-2,7-diamine
• PubChem CID: 129082361
• Molecular Formula: C58H44N2O2
• Molecular Weight: 801.00 g/mol
• Exact Mass: 800.34
• IUPAC Name: 2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-bis(4-propan-2-ylphenyl)pyrene-2,7-diamine
• SMILES: CC(C)c1ccc(N(c2cc3ccc4cc(N(c5ccc(C(C)C)cc5)c5cccc6c5oc5ccccc56)cc5ccc(c2)c3c45)c2cccc3c2oc2ccccc23)cc1
• InChI: InChI=1S/C58H44N2O2/c1-35(2)37-23-27-43(28-24-37)59(51-15-9-13-49-47-11-5-7-17-53(47)61-57(49)51)45-31-39-19-21-41-33-46(34-42-22-20-40(32-45)55(39)56(41)42)60(44-29-25-38(26-30-44)36(3)4)52-16-10-14-50-48-12-6-8-18-54(48)62-58(50)52/h5-36H,1-4H3
• InChIKey: YVFMVEFTXFXJJS-UHFFFAOYSA-N
• XLogP: 17.57
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.00
LogP ≤ 5	17.57
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 2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-bis(4-propan-2-ylphenyl)pyrene-2,7-diamine?

The IUPAC name of 2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-bis(4-propan-2-ylphenyl)pyrene-2,7-diamine (CID 129082361) is 2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-bis(4-propan-2-ylphenyl)pyrene-2,7-diamine.

What is the SMILES notation for 2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-bis(4-propan-2-ylphenyl)pyrene-2,7-diamine?

The canonical SMILES for 2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-bis(4-propan-2-ylphenyl)pyrene-2,7-diamine is CC(C)c1ccc(N(c2cc3ccc4cc(N(c5ccc(C(C)C)cc5)c5cccc6c5oc5ccccc56)cc5ccc(c2)c3c45)c2cccc3c2oc2ccccc23)cc1.

What is the InChIKey of 2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-bis(4-propan-2-ylphenyl)pyrene-2,7-diamine?

The InChIKey is YVFMVEFTXFXJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H44N2O2/c1-35(2)37-23-27-43(28-24-37)59(51-15-9-13-49-47-11-5-7-17-53(47)61-57(49)51)45-31-39-19-21-41-33-46(34-42-22-20-40(32-45)55(39)56(41)42)60(44-29-25-38(26-30-44)36(3)4)52-16-10-14-50-48-12-6-8-18-54(48)62-58(50)52/h5-36H,1-4H3.

What are the key properties of 2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-bis(4-propan-2-ylphenyl)pyrene-2,7-diamine?

2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-bis(4-propan-2-ylphenyl)pyrene-2,7-diamine has a molecular weight of 801.00 g/mol, XLogP of 17.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-bis(4-propan-2-ylphenyl)pyrene-2,7-diamine is sourced from PubChem (CID 129082361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).