2-[3-(N-[6-(N-dibenzofuran-4-yl-2-phenylanilino)pyren-1-yl]-2-phenylanilino)phenyl]phenol;ethane

C70H60N2O2 — CID 142298110

About 2-[3-(N-[6-(N-dibenzofuran-4-yl-2-phenylanilino)pyren-1-yl]-2-phenylanilino)phenyl]phenol;ethane

2-[3-(N-[6-(N-dibenzofuran-4-yl-2-phenylanilino)pyren-1-yl]-2-phenylanilino)phenyl]phenol;ethane (PubChem CID 142298110) has the molecular formula C70H60N2O2 and a molecular weight of 961.26 g/mol. Its IUPAC name is 2-[3-(N-[6-(N-dibenzofuran-4-yl-2-phenylanilino)pyren-1-yl]-2-phenylanilino)phenyl]phenol;ethane.

Molecular Properties

• Compound Name: 2-[3-(N-[6-(N-dibenzofuran-4-yl-2-phenylanilino)pyren-1-yl]-2-phenylanilino)phenyl]phenol;ethane
• PubChem CID: 142298110
• Molecular Formula: C70H60N2O2
• Molecular Weight: 961.26 g/mol
• Exact Mass: 960.47
• IUPAC Name: 2-[3-(N-[6-(N-dibenzofuran-4-yl-2-phenylanilino)pyren-1-yl]-2-phenylanilino)phenyl]phenol;ethane
• SMILES: CC.CC.CC.Oc1ccccc1-c1cccc(N(c2ccccc2-c2ccccc2)c2ccc3ccc4c(N(c5ccccc5-c5ccccc5)c5cccc6c5oc5ccccc56)ccc5ccc2c3c54)c1
• InChI: InChI=1S/C64H42N2O2.3C2H6/c67-60-31-13-9-25-50(60)46-21-15-22-47(41-46)65(55-28-11-7-23-48(55)42-17-3-1-4-18-42)57-39-35-44-34-38-54-58(40-36-45-33-37-53(57)62(44)63(45)54)66(56-29-12-8-24-49(56)43-19-5-2-6-20-43)59-30-16-27-52-51-26-10-14-32-61(51)68-64(52)59;3*1-2/h1-41,67H;3*1-2H3
• InChIKey: WACIFVWWYFLBJD-UHFFFAOYSA-N
• XLogP: 21.21
• TPSA: 39.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.26
LogP ≤ 5	21.21
H-Bond Donors ≤ 5	1
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-[3-(N-[6-(N-dibenzofuran-4-yl-2-phenylanilino)pyren-1-yl]-2-phenylanilino)phenyl]phenol;ethane?

The IUPAC name of 2-[3-(N-[6-(N-dibenzofuran-4-yl-2-phenylanilino)pyren-1-yl]-2-phenylanilino)phenyl]phenol;ethane (CID 142298110) is 2-[3-(N-[6-(N-dibenzofuran-4-yl-2-phenylanilino)pyren-1-yl]-2-phenylanilino)phenyl]phenol;ethane.

What is the SMILES notation for 2-[3-(N-[6-(N-dibenzofuran-4-yl-2-phenylanilino)pyren-1-yl]-2-phenylanilino)phenyl]phenol;ethane?

The canonical SMILES for 2-[3-(N-[6-(N-dibenzofuran-4-yl-2-phenylanilino)pyren-1-yl]-2-phenylanilino)phenyl]phenol;ethane is CC.CC.CC.Oc1ccccc1-c1cccc(N(c2ccccc2-c2ccccc2)c2ccc3ccc4c(N(c5ccccc5-c5ccccc5)c5cccc6c5oc5ccccc56)ccc5ccc2c3c54)c1.

What is the InChIKey of 2-[3-(N-[6-(N-dibenzofuran-4-yl-2-phenylanilino)pyren-1-yl]-2-phenylanilino)phenyl]phenol;ethane?

The InChIKey is WACIFVWWYFLBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H42N2O2.3C2H6/c67-60-31-13-9-25-50(60)46-21-15-22-47(41-46)65(55-28-11-7-23-48(55)42-17-3-1-4-18-42)57-39-35-44-34-38-54-58(40-36-45-33-37-53(57)62(44)63(45)54)66(56-29-12-8-24-49(56)43-19-5-2-6-20-43)59-30-16-27-52-51-26-10-14-32-61(51)68-64(52)59;3*1-2/h1-41,67H;3*1-2H3.

What are the key properties of 2-[3-(N-[6-(N-dibenzofuran-4-yl-2-phenylanilino)pyren-1-yl]-2-phenylanilino)phenyl]phenol;ethane?

2-[3-(N-[6-(N-dibenzofuran-4-yl-2-phenylanilino)pyren-1-yl]-2-phenylanilino)phenyl]phenol;ethane has a molecular weight of 961.26 g/mol, XLogP of 21.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(N-[6-(N-dibenzofuran-4-yl-2-phenylanilino)pyren-1-yl]-2-phenylanilino)phenyl]phenol;ethane is sourced from PubChem (CID 142298110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).