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

C56H32F2N2O2 — CID 118581718

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

1-N,6-N-di(dibenzofuran-4-yl)-3,8-difluoro-1-N,6-N-diphenylbenzo[e]pyrene-1,6-diamine (PubChem CID 118581718) has the molecular formula C56H32F2N2O2 and a molecular weight of 802.88 g/mol. Its IUPAC name is 1-N,6-N-di(dibenzofuran-4-yl)-3,8-difluoro-1-N,6-N-diphenylbenzo[e]pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-di(dibenzofuran-4-yl)-3,8-difluoro-1-N,6-N-diphenylbenzo[e]pyrene-1,6-diamine
• PubChem CID: 118581718
• Molecular Formula: C56H32F2N2O2
• Molecular Weight: 802.88 g/mol
• Exact Mass: 802.24
• IUPAC Name: 1-N,6-N-di(dibenzofuran-4-yl)-3,8-difluoro-1-N,6-N-diphenylbenzo[e]pyrene-1,6-diamine
• SMILES: Fc1cc(N(c2ccccc2)c2cccc3c2oc2ccccc23)c2c3ccccc3c3c(F)cc(N(c4ccccc4)c4cccc5c4oc4ccccc45)c4ccc1c2c43
• InChI: InChI=1S/C56H32F2N2O2/c57-43-31-48(60(34-17-5-2-6-18-34)46-26-14-24-40-36-20-10-12-28-50(36)62-56(40)46)52-38-22-8-7-21-37(38)51-44(58)32-47(42-30-29-41(43)53(52)54(42)51)59(33-15-3-1-4-16-33)45-25-13-23-39-35-19-9-11-27-49(35)61-55(39)45/h1-32H
• InChIKey: MCTBAXTYDXQTSU-UHFFFAOYSA-N
• XLogP: 16.75
• 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	802.88
LogP ≤ 5	16.75
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 1-N,6-N-di(dibenzofuran-4-yl)-3,8-difluoro-1-N,6-N-diphenylbenzo[e]pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-di(dibenzofuran-4-yl)-3,8-difluoro-1-N,6-N-diphenylbenzo[e]pyrene-1,6-diamine (CID 118581718) is 1-N,6-N-di(dibenzofuran-4-yl)-3,8-difluoro-1-N,6-N-diphenylbenzo[e]pyrene-1,6-diamine.

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

The canonical SMILES for 1-N,6-N-di(dibenzofuran-4-yl)-3,8-difluoro-1-N,6-N-diphenylbenzo[e]pyrene-1,6-diamine is Fc1cc(N(c2ccccc2)c2cccc3c2oc2ccccc23)c2c3ccccc3c3c(F)cc(N(c4ccccc4)c4cccc5c4oc4ccccc45)c4ccc1c2c43.

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

The InChIKey is MCTBAXTYDXQTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32F2N2O2/c57-43-31-48(60(34-17-5-2-6-18-34)46-26-14-24-40-36-20-10-12-28-50(36)62-56(40)46)52-38-22-8-7-21-37(38)51-44(58)32-47(42-30-29-41(43)53(52)54(42)51)59(33-15-3-1-4-16-33)45-25-13-23-39-35-19-9-11-27-49(35)61-55(39)45/h1-32H.

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

1-N,6-N-di(dibenzofuran-4-yl)-3,8-difluoro-1-N,6-N-diphenylbenzo[e]pyrene-1,6-diamine has a molecular weight of 802.88 g/mol, XLogP of 16.75, 6 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)-3,8-difluoro-1-N,6-N-diphenylbenzo[e]pyrene-1,6-diamine is sourced from PubChem (CID 118581718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).