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

C54H34N2O4 — CID 139999397

IUPAC2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-3,4,7,8-tetrakis(2-phenylethynyl)naphthalen-1-yl]oxyphenol
SMILESNc1cc(Oc2cc(C#Cc3ccccc3)c(C#Cc3ccccc3)c3c(Oc4ccc(O)c(N)c4)cc(C#Cc4ccccc4)c(C#Cc4ccccc4)c23)ccc1O
InChIInChI=1S/C54H34N2O4/c55-47-35-43(27-31-49(47)57)59-51-33-41(25-21-37-13-5-1-6-14-37)45(29-23-39-17-9-3-10-18-39)53-52(60-44-28-32-50(58)48(56)36-44)34-42(26-22-38-15-7-2-8-16-38)46(54(51)53)30-24-40-19-11-4-12-20-40/h1-20,27-28,31-36,57-58H,55-56H2
InChIKeyYVHZPXIBYAZZDR-UHFFFAOYSA-N
MW774.88 g/mol
LogP10.60
Rot. Bonds4

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

2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-3,4,7,8-tetrakis(2-phenylethynyl)naphthalen-1-yl]oxyphenol (PubChem CID 139999397) has the molecular formula C54H34N2O4 and a molecular weight of 774.88 g/mol. Its IUPAC name is 2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-3,4,7,8-tetrakis(2-phenylethynyl)naphthalen-1-yl]oxyphenol.

Molecular Properties

Compound Name2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-3,4,7,8-tetrakis(2-phenylethynyl)naphthalen-1-yl]oxyphenol
PubChem CID139999397
Molecular FormulaC54H34N2O4
Molecular Weight774.88 g/mol
Exact Mass774.25
IUPAC Name2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-3,4,7,8-tetrakis(2-phenylethynyl)naphthalen-1-yl]oxyphenol
SMILESNc1cc(Oc2cc(C#Cc3ccccc3)c(C#Cc3ccccc3)c3c(Oc4ccc(O)c(N)c4)cc(C#Cc4ccccc4)c(C#Cc4ccccc4)c23)ccc1O
InChIInChI=1S/C54H34N2O4/c55-47-35-43(27-31-49(47)57)59-51-33-41(25-21-37-13-5-1-6-14-37)45(29-23-39-17-9-3-10-18-39)53-52(60-44-28-32-50(58)48(56)36-44)34-42(26-22-38-15-7-2-8-16-38)46(54(51)53)30-24-40-19-11-4-12-20-40/h1-20,27-28,31-36,57-58H,55-56H2
InChIKeyYVHZPXIBYAZZDR-UHFFFAOYSA-N
XLogP10.60
TPSA110.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.88
LogP ≤ 510.60
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-[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-[6-(3-amino-4-hydroxyphenoxy)-1,8-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol
CID 139999457
2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-4,8-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol
CID 139999304
2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-5,7-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol
CID 139999402
2-amino-5-[3-(4-amino-3-hydroxyphenoxy)-2,4-bis(2-phenylethynyl)phenoxy]phenol
CID 139999367
2-amino-4-[3-(3-amino-4-hydroxyphenoxy)-2-ethynylphenoxy]phenol
CID 139999193
2-amino-4-[2-(3-amino-4-hydroxyphenoxy)-3-phenylphenoxy]phenol
CID 129308077
2-amino-4-(4-phenylphenoxy)phenol
CID 141458116
2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-5,8-diethynylnaphthalen-2-yl]oxyphenol
CID 139999277
2-amino-4-[1-[2-(3-amino-4-hydroxyphenoxy)-6-ethynylnaphthalen-1-yl]naphthalen-2-yl]oxyphenol
CID 139999574
1-(2-phenylethynyl)-3-[4-(2-phenylethynyl)phenoxy]benzene
CID 139902783

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-3,4,7,8-tetrakis(2-phenylethynyl)naphthalen-1-yl]oxyphenol?
The IUPAC name of 2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-3,4,7,8-tetrakis(2-phenylethynyl)naphthalen-1-yl]oxyphenol (CID 139999397) is 2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-3,4,7,8-tetrakis(2-phenylethynyl)naphthalen-1-yl]oxyphenol.
What is the SMILES notation for 2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-3,4,7,8-tetrakis(2-phenylethynyl)naphthalen-1-yl]oxyphenol?
The canonical SMILES for 2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-3,4,7,8-tetrakis(2-phenylethynyl)naphthalen-1-yl]oxyphenol is Nc1cc(Oc2cc(C#Cc3ccccc3)c(C#Cc3ccccc3)c3c(Oc4ccc(O)c(N)c4)cc(C#Cc4ccccc4)c(C#Cc4ccccc4)c23)ccc1O.
What is the InChIKey of 2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-3,4,7,8-tetrakis(2-phenylethynyl)naphthalen-1-yl]oxyphenol?
The InChIKey is YVHZPXIBYAZZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N2O4/c55-47-35-43(27-31-49(47)57)59-51-33-41(25-21-37-13-5-1-6-14-37)45(29-23-39-17-9-3-10-18-39)53-52(60-44-28-32-50(58)48(56)36-44)34-42(26-22-38-15-7-2-8-16-38)46(54(51)53)30-24-40-19-11-4-12-20-40/h1-20,27-28,31-36,57-58H,55-56H2.
What are the key properties of 2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-3,4,7,8-tetrakis(2-phenylethynyl)naphthalen-1-yl]oxyphenol?
2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-3,4,7,8-tetrakis(2-phenylethynyl)naphthalen-1-yl]oxyphenol has a molecular weight of 774.88 g/mol, XLogP of 10.60, 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)-3,4,7,8-tetrakis(2-phenylethynyl)naphthalen-1-yl]oxyphenol is sourced from PubChem (CID 139999397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).