2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-5,7-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol

C38H26N2O4 — CID 139999402

IUPAC2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-5,7-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol
SMILESNc1cc(Oc2ccc3c(C#Cc4ccccc4)c(Oc4ccc(O)c(N)c4)c(C#Cc4ccccc4)cc3c2)ccc1O
InChIInChI=1S/C38H26N2O4/c39-34-23-30(15-19-36(34)41)43-29-14-18-32-28(22-29)21-27(13-11-25-7-3-1-4-8-25)38(44-31-16-20-37(42)35(40)24-31)33(32)17-12-26-9-5-2-6-10-26/h1-10,14-16,18-24,41-42H,39-40H2
InChIKeyVOHJOLAXKXISNE-UHFFFAOYSA-N
MW574.64 g/mol
LogP7.80
Rot. Bonds4

About 2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-5,7-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol

2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-5,7-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol (PubChem CID 139999402) 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)-5,7-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol.

Molecular Properties

Compound Name2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-5,7-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol
PubChem CID139999402
Molecular FormulaC38H26N2O4
Molecular Weight574.64 g/mol
Exact Mass574.19
IUPAC Name2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-5,7-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol
SMILESNc1cc(Oc2ccc3c(C#Cc4ccccc4)c(Oc4ccc(O)c(N)c4)c(C#Cc4ccccc4)cc3c2)ccc1O
InChIInChI=1S/C38H26N2O4/c39-34-23-30(15-19-36(34)41)43-29-14-18-32-28(22-29)21-27(13-11-25-7-3-1-4-8-25)38(44-31-16-20-37(42)35(40)24-31)33(32)17-12-26-9-5-2-6-10-26/h1-10,14-16,18-24,41-42H,39-40H2
InChIKeyVOHJOLAXKXISNE-UHFFFAOYSA-N
XLogP7.80
TPSA110.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.64
LogP ≤ 57.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-5,7-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol?
The IUPAC name of 2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-5,7-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol (CID 139999402) is 2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-5,7-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol.
What is the SMILES notation for 2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-5,7-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol?
The canonical SMILES for 2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-5,7-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol is Nc1cc(Oc2ccc3c(C#Cc4ccccc4)c(Oc4ccc(O)c(N)c4)c(C#Cc4ccccc4)cc3c2)ccc1O.
What is the InChIKey of 2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-5,7-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol?
The InChIKey is VOHJOLAXKXISNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N2O4/c39-34-23-30(15-19-36(34)41)43-29-14-18-32-28(22-29)21-27(13-11-25-7-3-1-4-8-25)38(44-31-16-20-37(42)35(40)24-31)33(32)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)-5,7-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol?
2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-5,7-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)-5,7-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol is sourced from PubChem (CID 139999402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).