3-N,8-N-di(dibenzofuran-4-yl)-1,6-dimethyl-3-N,8-N-diphenylbenzo[e]pyrene-3,8-diamine

C58H38N2O2 — CID 118581628

About 3-N,8-N-di(dibenzofuran-4-yl)-1,6-dimethyl-3-N,8-N-diphenylbenzo[e]pyrene-3,8-diamine

3-N,8-N-di(dibenzofuran-4-yl)-1,6-dimethyl-3-N,8-N-diphenylbenzo[e]pyrene-3,8-diamine (PubChem CID 118581628) has the molecular formula C58H38N2O2 and a molecular weight of 794.95 g/mol. Its IUPAC name is 3-N,8-N-di(dibenzofuran-4-yl)-1,6-dimethyl-3-N,8-N-diphenylbenzo[e]pyrene-3,8-diamine.

Molecular Properties

• Compound Name: 3-N,8-N-di(dibenzofuran-4-yl)-1,6-dimethyl-3-N,8-N-diphenylbenzo[e]pyrene-3,8-diamine
• PubChem CID: 118581628
• Molecular Formula: C58H38N2O2
• Molecular Weight: 794.95 g/mol
• Exact Mass: 794.29
• IUPAC Name: 3-N,8-N-di(dibenzofuran-4-yl)-1,6-dimethyl-3-N,8-N-diphenylbenzo[e]pyrene-3,8-diamine
• SMILES: Cc1cc(N(c2ccccc2)c2cccc3c2oc2ccccc23)c2c3ccccc3c3c(C)cc(N(c4ccccc4)c4cccc5c4oc4ccccc45)c4ccc1c2c43
• InChI: InChI=1S/C58H38N2O2/c1-35-33-50(60(38-19-7-4-8-20-38)48-28-16-26-45-41-22-12-14-30-52(41)62-58(45)48)54-43-24-10-9-23-42(43)53-36(2)34-49(46-32-31-39(35)55(54)56(46)53)59(37-17-5-3-6-18-37)47-27-15-25-44-40-21-11-13-29-51(40)61-57(44)47/h3-34H,1-2H3
• InChIKey: JYIRXCRTRQPJOL-UHFFFAOYSA-N
• XLogP: 17.09
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.95
LogP ≤ 5	17.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-N,8-N-di(dibenzofuran-4-yl)-1,6-dimethyl-3-N,8-N-diphenylbenzo[e]pyrene-3,8-diamine?

The IUPAC name of 3-N,8-N-di(dibenzofuran-4-yl)-1,6-dimethyl-3-N,8-N-diphenylbenzo[e]pyrene-3,8-diamine (CID 118581628) is 3-N,8-N-di(dibenzofuran-4-yl)-1,6-dimethyl-3-N,8-N-diphenylbenzo[e]pyrene-3,8-diamine.

What is the SMILES notation for 3-N,8-N-di(dibenzofuran-4-yl)-1,6-dimethyl-3-N,8-N-diphenylbenzo[e]pyrene-3,8-diamine?

The canonical SMILES for 3-N,8-N-di(dibenzofuran-4-yl)-1,6-dimethyl-3-N,8-N-diphenylbenzo[e]pyrene-3,8-diamine is Cc1cc(N(c2ccccc2)c2cccc3c2oc2ccccc23)c2c3ccccc3c3c(C)cc(N(c4ccccc4)c4cccc5c4oc4ccccc45)c4ccc1c2c43.

What is the InChIKey of 3-N,8-N-di(dibenzofuran-4-yl)-1,6-dimethyl-3-N,8-N-diphenylbenzo[e]pyrene-3,8-diamine?

The InChIKey is JYIRXCRTRQPJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N2O2/c1-35-33-50(60(38-19-7-4-8-20-38)48-28-16-26-45-41-22-12-14-30-52(41)62-58(45)48)54-43-24-10-9-23-42(43)53-36(2)34-49(46-32-31-39(35)55(54)56(46)53)59(37-17-5-3-6-18-37)47-27-15-25-44-40-21-11-13-29-51(40)61-57(44)47/h3-34H,1-2H3.

What are the key properties of 3-N,8-N-di(dibenzofuran-4-yl)-1,6-dimethyl-3-N,8-N-diphenylbenzo[e]pyrene-3,8-diamine?

3-N,8-N-di(dibenzofuran-4-yl)-1,6-dimethyl-3-N,8-N-diphenylbenzo[e]pyrene-3,8-diamine has a molecular weight of 794.95 g/mol, XLogP of 17.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N,8-N-di(dibenzofuran-4-yl)-1,6-dimethyl-3-N,8-N-diphenylbenzo[e]pyrene-3,8-diamine is sourced from PubChem (CID 118581628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).