1-N-[6-(2-ethylphenyl)dibenzofuran-4-yl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine

C50H38N2O — CID 144918785

About 1-N-[6-(2-ethylphenyl)dibenzofuran-4-yl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine

1-N-[6-(2-ethylphenyl)dibenzofuran-4-yl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine (PubChem CID 144918785) has the molecular formula C50H38N2O and a molecular weight of 682.87 g/mol. Its IUPAC name is 1-N-[6-(2-ethylphenyl)dibenzofuran-4-yl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N-[6-(2-ethylphenyl)dibenzofuran-4-yl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine
• PubChem CID: 144918785
• Molecular Formula: C50H38N2O
• Molecular Weight: 682.87 g/mol
• Exact Mass: 682.30
• IUPAC Name: 1-N-[6-(2-ethylphenyl)dibenzofuran-4-yl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine
• SMILES: CCc1ccccc1-c1cccc2c1oc1c(N(c3ccccc3C)c3ccc4ccc5c(Nc6ccccc6C)ccc6ccc3c4c65)cccc12
• InChI: InChI=1S/C50H38N2O/c1-4-33-15-7-8-16-36(33)37-17-11-18-38-39-19-12-22-46(50(39)53-49(37)38)52(44-21-10-6-14-32(44)3)45-30-26-35-23-27-40-43(51-42-20-9-5-13-31(42)2)29-25-34-24-28-41(45)48(35)47(34)40/h5-30,51H,4H2,1-3H3
• InChIKey: FGWUHIAGHMCODC-UHFFFAOYSA-N
• XLogP: 14.54
• TPSA: 28.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.87
LogP ≤ 5	14.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-[6-(2-ethylphenyl)dibenzofuran-4-yl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine?

The IUPAC name of 1-N-[6-(2-ethylphenyl)dibenzofuran-4-yl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine (CID 144918785) is 1-N-[6-(2-ethylphenyl)dibenzofuran-4-yl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N-[6-(2-ethylphenyl)dibenzofuran-4-yl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine?

The canonical SMILES for 1-N-[6-(2-ethylphenyl)dibenzofuran-4-yl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine is CCc1ccccc1-c1cccc2c1oc1c(N(c3ccccc3C)c3ccc4ccc5c(Nc6ccccc6C)ccc6ccc3c4c65)cccc12.

What is the InChIKey of 1-N-[6-(2-ethylphenyl)dibenzofuran-4-yl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine?

The InChIKey is FGWUHIAGHMCODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38N2O/c1-4-33-15-7-8-16-36(33)37-17-11-18-38-39-19-12-22-46(50(39)53-49(37)38)52(44-21-10-6-14-32(44)3)45-30-26-35-23-27-40-43(51-42-20-9-5-13-31(42)2)29-25-34-24-28-41(45)48(35)47(34)40/h5-30,51H,4H2,1-3H3.

What are the key properties of 1-N-[6-(2-ethylphenyl)dibenzofuran-4-yl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine?

1-N-[6-(2-ethylphenyl)dibenzofuran-4-yl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine has a molecular weight of 682.87 g/mol, XLogP of 14.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[6-(2-ethylphenyl)dibenzofuran-4-yl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 144918785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).