2-amino-5-[3-(4-amino-3-hydroxyphenoxy)-2,4-bis(2-phenylethynyl)phenoxy]phenol

C34H24N2O4 — CID 139999367

IUPAC2-amino-5-[3-(4-amino-3-hydroxyphenoxy)-2,4-bis(2-phenylethynyl)phenoxy]phenol
SMILESNc1ccc(Oc2ccc(C#Cc3ccccc3)c(Oc3ccc(N)c(O)c3)c2C#Cc2ccccc2)cc1O
InChIInChI=1S/C34H24N2O4/c35-29-18-15-26(21-31(29)37)39-33-20-14-25(13-11-23-7-3-1-4-8-23)34(40-27-16-19-30(36)32(38)22-27)28(33)17-12-24-9-5-2-6-10-24/h1-10,14-16,18-22,37-38H,35-36H2
InChIKeyZAPLJLLODGEHKM-UHFFFAOYSA-N
MW524.58 g/mol
LogP6.65
Rot. Bonds4

About 2-amino-5-[3-(4-amino-3-hydroxyphenoxy)-2,4-bis(2-phenylethynyl)phenoxy]phenol

2-amino-5-[3-(4-amino-3-hydroxyphenoxy)-2,4-bis(2-phenylethynyl)phenoxy]phenol (PubChem CID 139999367) has the molecular formula C34H24N2O4 and a molecular weight of 524.58 g/mol. Its IUPAC name is 2-amino-5-[3-(4-amino-3-hydroxyphenoxy)-2,4-bis(2-phenylethynyl)phenoxy]phenol.

Molecular Properties

Compound Name2-amino-5-[3-(4-amino-3-hydroxyphenoxy)-2,4-bis(2-phenylethynyl)phenoxy]phenol
PubChem CID139999367
Molecular FormulaC34H24N2O4
Molecular Weight524.58 g/mol
Exact Mass524.17
IUPAC Name2-amino-5-[3-(4-amino-3-hydroxyphenoxy)-2,4-bis(2-phenylethynyl)phenoxy]phenol
SMILESNc1ccc(Oc2ccc(C#Cc3ccccc3)c(Oc3ccc(N)c(O)c3)c2C#Cc2ccccc2)cc1O
InChIInChI=1S/C34H24N2O4/c35-29-18-15-26(21-31(29)37)39-33-20-14-25(13-11-23-7-3-1-4-8-23)34(40-27-16-19-30(36)32(38)22-27)28(33)17-12-24-9-5-2-6-10-24/h1-10,14-16,18-22,37-38H,35-36H2
InChIKeyZAPLJLLODGEHKM-UHFFFAOYSA-N
XLogP6.65
TPSA110.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 56.65
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)-1,5,8-tris(2-phenylethynyl)naphthalen-2-yl]oxyphenol
CID 139999577
2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-3,4,7,8-tetrakis(2-phenylethynyl)naphthalen-1-yl]oxyphenol
CID 139999397
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)-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
2,3-bis(4-amino-3-hydroxyphenoxy)benzoic acid
CID 141051376
5-amino-2-(4-amino-3-hydroxyphenoxy)phenol
CID 66776227
2-amino-5-[2-(4-amino-3-hydroxyphenoxy)-3,4,5,6-tetrafluorophenoxy]phenol
CID 139971174
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-5-[2-(1,3-thiazol-5-yl)phenoxy]phenol
CID 170756201

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3-(4-amino-3-hydroxyphenoxy)-2,4-bis(2-phenylethynyl)phenoxy]phenol?
The IUPAC name of 2-amino-5-[3-(4-amino-3-hydroxyphenoxy)-2,4-bis(2-phenylethynyl)phenoxy]phenol (CID 139999367) is 2-amino-5-[3-(4-amino-3-hydroxyphenoxy)-2,4-bis(2-phenylethynyl)phenoxy]phenol.
What is the SMILES notation for 2-amino-5-[3-(4-amino-3-hydroxyphenoxy)-2,4-bis(2-phenylethynyl)phenoxy]phenol?
The canonical SMILES for 2-amino-5-[3-(4-amino-3-hydroxyphenoxy)-2,4-bis(2-phenylethynyl)phenoxy]phenol is Nc1ccc(Oc2ccc(C#Cc3ccccc3)c(Oc3ccc(N)c(O)c3)c2C#Cc2ccccc2)cc1O.
What is the InChIKey of 2-amino-5-[3-(4-amino-3-hydroxyphenoxy)-2,4-bis(2-phenylethynyl)phenoxy]phenol?
The InChIKey is ZAPLJLLODGEHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N2O4/c35-29-18-15-26(21-31(29)37)39-33-20-14-25(13-11-23-7-3-1-4-8-23)34(40-27-16-19-30(36)32(38)22-27)28(33)17-12-24-9-5-2-6-10-24/h1-10,14-16,18-22,37-38H,35-36H2.
What are the key properties of 2-amino-5-[3-(4-amino-3-hydroxyphenoxy)-2,4-bis(2-phenylethynyl)phenoxy]phenol?
2-amino-5-[3-(4-amino-3-hydroxyphenoxy)-2,4-bis(2-phenylethynyl)phenoxy]phenol has a molecular weight of 524.58 g/mol, XLogP of 6.65, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[3-(4-amino-3-hydroxyphenoxy)-2,4-bis(2-phenylethynyl)phenoxy]phenol is sourced from PubChem (CID 139999367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).