2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-1,8-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol

C38H26N2O4 — CID 139999457

About 2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-1,8-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol

2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-1,8-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol (PubChem CID 139999457) has the molecular formula C38H26N2O4 and a molecular weight of 574.64 g/mol. Its IUPAC name is 2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-1,8-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol.

Molecular Properties

• Compound Name: 2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-1,8-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol
• PubChem CID: 139999457
• Molecular Formula: C38H26N2O4
• Molecular Weight: 574.64 g/mol
• Exact Mass: 574.19
• IUPAC Name: 2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-1,8-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol
• SMILES: Nc1cc(Oc2cc(C#Cc3ccccc3)c3c(C#Cc4ccccc4)c(Oc4ccc(O)c(N)c4)ccc3c2)ccc1O
• InChI: InChI=1S/C38H26N2O4/c39-33-23-29(15-18-35(33)41)43-31-21-27(13-11-25-7-3-1-4-8-25)38-28(22-31)14-20-37(44-30-16-19-36(42)34(40)24-30)32(38)17-12-26-9-5-2-6-10-26/h1-10,14-16,18-24,41-42H,39-40H2
• InChIKey: UKKBKOWRQVWNNH-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 110.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.64
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-1,8-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol?

The IUPAC name of 2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-1,8-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol (CID 139999457) is 2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-1,8-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol.

What is the SMILES notation for 2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-1,8-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol?

The canonical SMILES for 2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-1,8-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol is Nc1cc(Oc2cc(C#Cc3ccccc3)c3c(C#Cc4ccccc4)c(Oc4ccc(O)c(N)c4)ccc3c2)ccc1O.

What is the InChIKey of 2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-1,8-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol?

The InChIKey is UKKBKOWRQVWNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N2O4/c39-33-23-29(15-18-35(33)41)43-31-21-27(13-11-25-7-3-1-4-8-25)38-28(22-31)14-20-37(44-30-16-19-36(42)34(40)24-30)32(38)17-12-26-9-5-2-6-10-26/h1-10,14-16,18-24,41-42H,39-40H2.

What are the key properties of 2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-1,8-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol?

2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-1,8-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol has a molecular weight of 574.64 g/mol, XLogP of 7.80, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-1,8-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol is sourced from PubChem (CID 139999457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).