2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-1,5,8-tris(2-phenylethynyl)naphthalen-2-yl]oxyphenol

C46H30N2O4 — CID 139999577

About 2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-1,5,8-tris(2-phenylethynyl)naphthalen-2-yl]oxyphenol

2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-1,5,8-tris(2-phenylethynyl)naphthalen-2-yl]oxyphenol (PubChem CID 139999577) has the molecular formula C46H30N2O4 and a molecular weight of 674.76 g/mol. Its IUPAC name is 2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-1,5,8-tris(2-phenylethynyl)naphthalen-2-yl]oxyphenol.

Molecular Properties

• Compound Name: 2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-1,5,8-tris(2-phenylethynyl)naphthalen-2-yl]oxyphenol
• PubChem CID: 139999577
• Molecular Formula: C46H30N2O4
• Molecular Weight: 674.76 g/mol
• Exact Mass: 674.22
• IUPAC Name: 2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-1,5,8-tris(2-phenylethynyl)naphthalen-2-yl]oxyphenol
• SMILES: Nc1cc(Oc2cc(C#Cc3ccccc3)c3c(C#Cc4ccccc4)c(Oc4ccc(O)c(N)c4)ccc3c2C#Cc2ccccc2)ccc1O
• InChI: InChI=1S/C46H30N2O4/c47-40-29-35(20-25-42(40)49)51-44-27-24-38-37(22-17-32-12-6-2-7-13-32)45(52-36-21-26-43(50)41(48)30-36)28-34(19-16-31-10-4-1-5-11-31)46(38)39(44)23-18-33-14-8-3-9-15-33/h1-15,20-21,24-30,49-50H,47-48H2
• InChIKey: AOWMYERVGOURJY-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 110.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.76
LogP ≤ 5	9.20
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)-1,5,8-tris(2-phenylethynyl)naphthalen-2-yl]oxyphenol?

The IUPAC name of 2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-1,5,8-tris(2-phenylethynyl)naphthalen-2-yl]oxyphenol (CID 139999577) is 2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-1,5,8-tris(2-phenylethynyl)naphthalen-2-yl]oxyphenol.

What is the SMILES notation for 2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-1,5,8-tris(2-phenylethynyl)naphthalen-2-yl]oxyphenol?

The canonical SMILES for 2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-1,5,8-tris(2-phenylethynyl)naphthalen-2-yl]oxyphenol is Nc1cc(Oc2cc(C#Cc3ccccc3)c3c(C#Cc4ccccc4)c(Oc4ccc(O)c(N)c4)ccc3c2C#Cc2ccccc2)ccc1O.

What is the InChIKey of 2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-1,5,8-tris(2-phenylethynyl)naphthalen-2-yl]oxyphenol?

The InChIKey is AOWMYERVGOURJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N2O4/c47-40-29-35(20-25-42(40)49)51-44-27-24-38-37(22-17-32-12-6-2-7-13-32)45(52-36-21-26-43(50)41(48)30-36)28-34(19-16-31-10-4-1-5-11-31)46(38)39(44)23-18-33-14-8-3-9-15-33/h1-15,20-21,24-30,49-50H,47-48H2.

What are the key properties of 2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-1,5,8-tris(2-phenylethynyl)naphthalen-2-yl]oxyphenol?

2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-1,5,8-tris(2-phenylethynyl)naphthalen-2-yl]oxyphenol has a molecular weight of 674.76 g/mol, XLogP of 9.20, 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)-1,5,8-tris(2-phenylethynyl)naphthalen-2-yl]oxyphenol is sourced from PubChem (CID 139999577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).