2-amino-4-[1-[2-(3-amino-4-hydroxyphenoxy)-6-ethynylnaphthalen-1-yl]naphthalen-2-yl]oxyphenol

C34H24N2O4 — CID 139999574

IUPAC2-amino-4-[1-[2-(3-amino-4-hydroxyphenoxy)-6-ethynylnaphthalen-1-yl]naphthalen-2-yl]oxyphenol
SMILESC#Cc1ccc2c(-c3c(Oc4ccc(O)c(N)c4)ccc4ccccc34)c(Oc3ccc(O)c(N)c3)ccc2c1
InChIInChI=1S/C34H24N2O4/c1-2-20-7-12-26-22(17-20)9-16-32(40-24-11-14-30(38)28(36)19-24)34(26)33-25-6-4-3-5-21(25)8-15-31(33)39-23-10-13-29(37)27(35)18-23/h1,3-19,37-38H,35-36H2
InChIKeyGIPUIVQGOYNQDC-UHFFFAOYSA-N
MW524.58 g/mol
LogP7.80
Rot. Bonds5

About 2-amino-4-[1-[2-(3-amino-4-hydroxyphenoxy)-6-ethynylnaphthalen-1-yl]naphthalen-2-yl]oxyphenol

2-amino-4-[1-[2-(3-amino-4-hydroxyphenoxy)-6-ethynylnaphthalen-1-yl]naphthalen-2-yl]oxyphenol (PubChem CID 139999574) has the molecular formula C34H24N2O4 and a molecular weight of 524.58 g/mol. Its IUPAC name is 2-amino-4-[1-[2-(3-amino-4-hydroxyphenoxy)-6-ethynylnaphthalen-1-yl]naphthalen-2-yl]oxyphenol.

Molecular Properties

Compound Name2-amino-4-[1-[2-(3-amino-4-hydroxyphenoxy)-6-ethynylnaphthalen-1-yl]naphthalen-2-yl]oxyphenol
PubChem CID139999574
Molecular FormulaC34H24N2O4
Molecular Weight524.58 g/mol
Exact Mass524.17
IUPAC Name2-amino-4-[1-[2-(3-amino-4-hydroxyphenoxy)-6-ethynylnaphthalen-1-yl]naphthalen-2-yl]oxyphenol
SMILESC#Cc1ccc2c(-c3c(Oc4ccc(O)c(N)c4)ccc4ccccc34)c(Oc3ccc(O)c(N)c3)ccc2c1
InChIInChI=1S/C34H24N2O4/c1-2-20-7-12-26-22(17-20)9-16-32(40-24-11-14-30(38)28(36)19-24)34(26)33-25-6-4-3-5-21(25)8-15-31(33)39-23-10-13-29(37)27(35)18-23/h1,3-19,37-38H,35-36H2
InChIKeyGIPUIVQGOYNQDC-UHFFFAOYSA-N
XLogP7.80
TPSA110.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
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

6-ethynyl-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CID 10018263
2-amino-4-[3-(3-amino-4-hydroxyphenoxy)-2-ethynylphenoxy]phenol
CID 139999193
2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-5,8-diethynylnaphthalen-2-yl]oxyphenol
CID 139999277
2-[2-[2-[2-[2-(4-ethynylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1-[2-[2-[2-[2-[2-(4-ethynylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]naphthalene
CID 102084471
2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-1,5,8-tris(2-phenylethynyl)naphthalen-2-yl]oxyphenol
CID 139999577
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)-7,8-bis(2-phenylethynyl)naphthalen-1-yl]oxyphenol
CID 139999464
2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-4,8-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol
CID 139999304
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)-2,6,8-triethynylnaphthalen-1-yl]oxyphenol
CID 139999420
2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-5,7-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol
CID 139999402
2-amino-4-[4-[9-[4-(3-amino-4-hydroxyphenoxy)phenyl]-1,4,5,8-tetraethynylfluoren-9-yl]phenoxy]phenol
CID 139999286

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-[2-(3-amino-4-hydroxyphenoxy)-6-ethynylnaphthalen-1-yl]naphthalen-2-yl]oxyphenol?
The IUPAC name of 2-amino-4-[1-[2-(3-amino-4-hydroxyphenoxy)-6-ethynylnaphthalen-1-yl]naphthalen-2-yl]oxyphenol (CID 139999574) is 2-amino-4-[1-[2-(3-amino-4-hydroxyphenoxy)-6-ethynylnaphthalen-1-yl]naphthalen-2-yl]oxyphenol.
What is the SMILES notation for 2-amino-4-[1-[2-(3-amino-4-hydroxyphenoxy)-6-ethynylnaphthalen-1-yl]naphthalen-2-yl]oxyphenol?
The canonical SMILES for 2-amino-4-[1-[2-(3-amino-4-hydroxyphenoxy)-6-ethynylnaphthalen-1-yl]naphthalen-2-yl]oxyphenol is C#Cc1ccc2c(-c3c(Oc4ccc(O)c(N)c4)ccc4ccccc34)c(Oc3ccc(O)c(N)c3)ccc2c1.
What is the InChIKey of 2-amino-4-[1-[2-(3-amino-4-hydroxyphenoxy)-6-ethynylnaphthalen-1-yl]naphthalen-2-yl]oxyphenol?
The InChIKey is GIPUIVQGOYNQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N2O4/c1-2-20-7-12-26-22(17-20)9-16-32(40-24-11-14-30(38)28(36)19-24)34(26)33-25-6-4-3-5-21(25)8-15-31(33)39-23-10-13-29(37)27(35)18-23/h1,3-19,37-38H,35-36H2.
What are the key properties of 2-amino-4-[1-[2-(3-amino-4-hydroxyphenoxy)-6-ethynylnaphthalen-1-yl]naphthalen-2-yl]oxyphenol?
2-amino-4-[1-[2-(3-amino-4-hydroxyphenoxy)-6-ethynylnaphthalen-1-yl]naphthalen-2-yl]oxyphenol has a molecular weight of 524.58 g/mol, XLogP of 7.80, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[1-[2-(3-amino-4-hydroxyphenoxy)-6-ethynylnaphthalen-1-yl]naphthalen-2-yl]oxyphenol is sourced from PubChem (CID 139999574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).