2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-7,8-bis(2-phenylethynyl)naphthalen-1-yl]oxyphenol

C38H26N2O4 — CID 139999464

About 2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-7,8-bis(2-phenylethynyl)naphthalen-1-yl]oxyphenol

2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-7,8-bis(2-phenylethynyl)naphthalen-1-yl]oxyphenol (PubChem CID 139999464) has the molecular formula C38H26N2O4 and a molecular weight of 574.64 g/mol. Its IUPAC name is 2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-7,8-bis(2-phenylethynyl)naphthalen-1-yl]oxyphenol.

Molecular Properties

• Compound Name: 2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-7,8-bis(2-phenylethynyl)naphthalen-1-yl]oxyphenol
• PubChem CID: 139999464
• Molecular Formula: C38H26N2O4
• Molecular Weight: 574.64 g/mol
• Exact Mass: 574.19
• IUPAC Name: 2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-7,8-bis(2-phenylethynyl)naphthalen-1-yl]oxyphenol
• SMILES: Nc1cc(Oc2cc(C#Cc3ccccc3)c(C#Cc3ccccc3)c3c(Oc4ccc(O)c(N)c4)cccc23)ccc1O
• InChI: InChI=1S/C38H26N2O4/c39-32-23-28(17-20-34(32)41)43-36-13-7-12-31-37(44-29-18-21-35(42)33(40)24-29)22-27(16-14-25-8-3-1-4-9-25)30(38(31)36)19-15-26-10-5-2-6-11-26/h1-13,17-18,20-24,41-42H,39-40H2
• InChIKey: JOKPIFLGYKGVGB-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-[5-(3-amino-4-hydroxyphenoxy)-7,8-bis(2-phenylethynyl)naphthalen-1-yl]oxyphenol?

The IUPAC name of 2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-7,8-bis(2-phenylethynyl)naphthalen-1-yl]oxyphenol (CID 139999464) is 2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-7,8-bis(2-phenylethynyl)naphthalen-1-yl]oxyphenol.

What is the SMILES notation for 2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-7,8-bis(2-phenylethynyl)naphthalen-1-yl]oxyphenol?

The canonical SMILES for 2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-7,8-bis(2-phenylethynyl)naphthalen-1-yl]oxyphenol is Nc1cc(Oc2cc(C#Cc3ccccc3)c(C#Cc3ccccc3)c3c(Oc4ccc(O)c(N)c4)cccc23)ccc1O.

What is the InChIKey of 2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-7,8-bis(2-phenylethynyl)naphthalen-1-yl]oxyphenol?

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

What are the key properties of 2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-7,8-bis(2-phenylethynyl)naphthalen-1-yl]oxyphenol?

2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-7,8-bis(2-phenylethynyl)naphthalen-1-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-[5-(3-amino-4-hydroxyphenoxy)-7,8-bis(2-phenylethynyl)naphthalen-1-yl]oxyphenol is sourced from PubChem (CID 139999464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).