1-N-dibenzofuran-4-yl-6-N-(6,7-didehydrodibenzofuran-4-yl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine

C58H42N2O2 — CID 130453342

About 1-N-dibenzofuran-4-yl-6-N-(6,7-didehydrodibenzofuran-4-yl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine

1-N-dibenzofuran-4-yl-6-N-(6,7-didehydrodibenzofuran-4-yl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 130453342) has the molecular formula C58H42N2O2 and a molecular weight of 798.99 g/mol. Its IUPAC name is 1-N-dibenzofuran-4-yl-6-N-(6,7-didehydrodibenzofuran-4-yl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N-dibenzofuran-4-yl-6-N-(6,7-didehydrodibenzofuran-4-yl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine
• PubChem CID: 130453342
• Molecular Formula: C58H42N2O2
• Molecular Weight: 798.99 g/mol
• Exact Mass: 798.32
• IUPAC Name: 1-N-dibenzofuran-4-yl-6-N-(6,7-didehydrodibenzofuran-4-yl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine
• SMILES: CC(C)c1cc(N(c2ccccc2)c2cccc3c2oc2c#cccc23)c2ccc3c(C(C)C)cc(N(c4ccccc4)c4cccc5c4oc4ccccc45)c4ccc1c2c34
• InChI: InChI=1S/C58H42N2O2/c1-35(2)47-33-51(59(37-17-7-5-8-18-37)49-25-15-23-43-39-21-11-13-27-53(39)61-57(43)49)45-32-30-42-48(36(3)4)34-52(46-31-29-41(47)55(45)56(42)46)60(38-19-9-6-10-20-38)50-26-16-24-44-40-22-12-14-28-54(40)62-58(44)50/h5-13,15-27,29-36H,1-4H3
• InChIKey: FBVBORWKIIADGL-UHFFFAOYSA-N
• XLogP: 17.17
• 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	798.99
LogP ≤ 5	17.17
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-dibenzofuran-4-yl-6-N-(6,7-didehydrodibenzofuran-4-yl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The IUPAC name of 1-N-dibenzofuran-4-yl-6-N-(6,7-didehydrodibenzofuran-4-yl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine (CID 130453342) is 1-N-dibenzofuran-4-yl-6-N-(6,7-didehydrodibenzofuran-4-yl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N-dibenzofuran-4-yl-6-N-(6,7-didehydrodibenzofuran-4-yl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The canonical SMILES for 1-N-dibenzofuran-4-yl-6-N-(6,7-didehydrodibenzofuran-4-yl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine is CC(C)c1cc(N(c2ccccc2)c2cccc3c2oc2c#cccc23)c2ccc3c(C(C)C)cc(N(c4ccccc4)c4cccc5c4oc4ccccc45)c4ccc1c2c34.

What is the InChIKey of 1-N-dibenzofuran-4-yl-6-N-(6,7-didehydrodibenzofuran-4-yl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The InChIKey is FBVBORWKIIADGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42N2O2/c1-35(2)47-33-51(59(37-17-7-5-8-18-37)49-25-15-23-43-39-21-11-13-27-53(39)61-57(43)49)45-32-30-42-48(36(3)4)34-52(46-31-29-41(47)55(45)56(42)46)60(38-19-9-6-10-20-38)50-26-16-24-44-40-22-12-14-28-54(40)62-58(44)50/h5-13,15-27,29-36H,1-4H3.

What are the key properties of 1-N-dibenzofuran-4-yl-6-N-(6,7-didehydrodibenzofuran-4-yl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine?

1-N-dibenzofuran-4-yl-6-N-(6,7-didehydrodibenzofuran-4-yl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine has a molecular weight of 798.99 g/mol, XLogP of 17.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-dibenzofuran-4-yl-6-N-(6,7-didehydrodibenzofuran-4-yl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 130453342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).