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

C38H26N2O4 — CID 139999304

IUPAC2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-4,8-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol
SMILESNc1cc(Oc2cc(C#Cc3ccccc3)c3cc(Oc4ccc(O)c(N)c4)cc(C#Cc4ccccc4)c3c2)ccc1O
InChIInChI=1S/C38H26N2O4/c39-35-23-29(15-17-37(35)41)43-31-19-27(13-11-25-7-3-1-4-8-25)33-21-32(44-30-16-18-38(42)36(40)24-30)20-28(34(33)22-31)14-12-26-9-5-2-6-10-26/h1-10,15-24,41-42H,39-40H2
InChIKeyJBDVAQBZKCGXRV-UHFFFAOYSA-N
MW574.64 g/mol
LogP7.80
Rot. Bonds4

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

2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-4,8-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol (PubChem CID 139999304) 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)-4,8-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol.

Molecular Properties

Compound Name2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-4,8-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol
PubChem CID139999304
Molecular FormulaC38H26N2O4
Molecular Weight574.64 g/mol
Exact Mass574.19
IUPAC Name2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-4,8-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol
SMILESNc1cc(Oc2cc(C#Cc3ccccc3)c3cc(Oc4ccc(O)c(N)c4)cc(C#Cc4ccccc4)c3c2)ccc1O
InChIInChI=1S/C38H26N2O4/c39-35-23-29(15-17-37(35)41)43-31-19-27(13-11-25-7-3-1-4-8-25)33-21-32(44-30-16-18-38(42)36(40)24-30)20-28(34(33)22-31)14-12-26-9-5-2-6-10-26/h1-10,15-24,41-42H,39-40H2
InChIKeyJBDVAQBZKCGXRV-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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Related Compounds

2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-5,7-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol
CID 139999402
2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-1,8-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol
CID 139999457
2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-3,4,7,8-tetrakis(2-phenylethynyl)naphthalen-1-yl]oxyphenol
CID 139999397
2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-7,8-bis(2-phenylethynyl)naphthalen-1-yl]oxyphenol
CID 139999464
2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-1,5,8-tris(2-phenylethynyl)naphthalen-2-yl]oxyphenol
CID 139999577
2-amino-4-(4-phenylphenoxy)phenol
CID 141458116
2-amino-5-[3-(4-amino-3-hydroxyphenoxy)-2,4-bis(2-phenylethynyl)phenoxy]phenol
CID 139999367
2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-5,8-diethynylnaphthalen-2-yl]oxyphenol
CID 139999277
2-amino-4-[4-[9-[4-(3-amino-4-hydroxyphenoxy)phenyl]-1,4,5,8-tetraethynylfluoren-9-yl]phenoxy]phenol
CID 139999286
2-amino-4-[2-(3-amino-4-hydroxyphenoxy)-3-phenylphenoxy]phenol
CID 129308077
1-(2-phenylethynyl)-3-[4-(2-phenylethynyl)phenoxy]benzene
CID 139902783
4-ethynyl-2-[2-[4-hydroxy-3-(2-phenylethynyl)phenyl]ethynyl]phenol
CID 59887147

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-4,8-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol?
The IUPAC name of 2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-4,8-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol (CID 139999304) is 2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-4,8-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol.
What is the SMILES notation for 2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-4,8-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol?
The canonical SMILES for 2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-4,8-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol is Nc1cc(Oc2cc(C#Cc3ccccc3)c3cc(Oc4ccc(O)c(N)c4)cc(C#Cc4ccccc4)c3c2)ccc1O.
What is the InChIKey of 2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-4,8-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol?
The InChIKey is JBDVAQBZKCGXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N2O4/c39-35-23-29(15-17-37(35)41)43-31-19-27(13-11-25-7-3-1-4-8-25)33-21-32(44-30-16-18-38(42)36(40)24-30)20-28(34(33)22-31)14-12-26-9-5-2-6-10-26/h1-10,15-24,41-42H,39-40H2.
What are the key properties of 2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-4,8-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol?
2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-4,8-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)-4,8-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol is sourced from PubChem (CID 139999304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).