2-amino-4-[4-[9-[4-(3-amino-4-hydroxyphenoxy)phenyl]-1,4,5,8-tetraethynylfluoren-9-yl]phenoxy]phenol

C45H28N2O4 — CID 139999286

IUPAC2-amino-4-[4-[9-[4-(3-amino-4-hydroxyphenoxy)phenyl]-1,4,5,8-tetraethynylfluoren-9-yl]phenoxy]phenol
SMILESC#Cc1ccc(C#C)c2c1-c1c(C#C)ccc(C#C)c1C2(c1ccc(Oc2ccc(O)c(N)c2)cc1)c1ccc(Oc2ccc(O)c(N)c2)cc1
InChIInChI=1S/C45H28N2O4/c1-5-27-9-11-29(7-3)43-41(27)42-28(6-2)10-12-30(8-4)44(42)45(43,31-13-17-33(18-14-31)50-35-21-23-39(48)37(46)25-35)32-15-19-34(20-16-32)51-36-22-24-40(49)38(47)26-36/h1-4,9-26,48-49H,46-47H2
InChIKeyYUSTUIWFJYYNTJ-UHFFFAOYSA-N
MW660.73 g/mol
LogP8.14
Rot. Bonds6

About 2-amino-4-[4-[9-[4-(3-amino-4-hydroxyphenoxy)phenyl]-1,4,5,8-tetraethynylfluoren-9-yl]phenoxy]phenol

2-amino-4-[4-[9-[4-(3-amino-4-hydroxyphenoxy)phenyl]-1,4,5,8-tetraethynylfluoren-9-yl]phenoxy]phenol (PubChem CID 139999286) has the molecular formula C45H28N2O4 and a molecular weight of 660.73 g/mol. Its IUPAC name is 2-amino-4-[4-[9-[4-(3-amino-4-hydroxyphenoxy)phenyl]-1,4,5,8-tetraethynylfluoren-9-yl]phenoxy]phenol.

Molecular Properties

Compound Name2-amino-4-[4-[9-[4-(3-amino-4-hydroxyphenoxy)phenyl]-1,4,5,8-tetraethynylfluoren-9-yl]phenoxy]phenol
PubChem CID139999286
Molecular FormulaC45H28N2O4
Molecular Weight660.73 g/mol
Exact Mass660.20
IUPAC Name2-amino-4-[4-[9-[4-(3-amino-4-hydroxyphenoxy)phenyl]-1,4,5,8-tetraethynylfluoren-9-yl]phenoxy]phenol
SMILESC#Cc1ccc(C#C)c2c1-c1c(C#C)ccc(C#C)c1C2(c1ccc(Oc2ccc(O)c(N)c2)cc1)c1ccc(Oc2ccc(O)c(N)c2)cc1
InChIInChI=1S/C45H28N2O4/c1-5-27-9-11-29(7-3)43-41(27)42-28(6-2)10-12-30(8-4)44(42)45(43,31-13-17-33(18-14-31)50-35-21-23-39(48)37(46)25-35)32-15-19-34(20-16-32)51-36-22-24-40(49)38(47)26-36/h1-4,9-26,48-49H,46-47H2
InChIKeyYUSTUIWFJYYNTJ-UHFFFAOYSA-N
XLogP8.14
TPSA110.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.73
LogP ≤ 58.14
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)-5,8-diethynylnaphthalen-2-yl]oxyphenol
CID 139999277
2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-2,6,8-triethynylnaphthalen-1-yl]oxyphenol
CID 139999420
2-amino-5-[4-[9-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1-ethynylfluoren-9-yl]phenoxy]phenol
CID 139999483
2-amino-4-[3-(3-amino-4-hydroxyphenoxy)-2-ethynylphenoxy]phenol
CID 139999193
2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-4,8-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol
CID 139999304
2-amino-4-(4-phenylphenoxy)phenol
CID 141458116
2-amino-4-[1-[2-(3-amino-4-hydroxyphenoxy)-6-ethynylnaphthalen-1-yl]naphthalen-2-yl]oxyphenol
CID 139999574
4-(3-amino-4-hydroxyphenoxy)benzaldehyde;ethane
CID 91598019
CID 174308979
CID 174308979
2-amino-5-[4-[2,7-bis(1-adamantyl)-9-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1-ethynylfluoren-9-yl]phenoxy]phenol
CID 87430945
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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[9-[4-(3-amino-4-hydroxyphenoxy)phenyl]-1,4,5,8-tetraethynylfluoren-9-yl]phenoxy]phenol?
The IUPAC name of 2-amino-4-[4-[9-[4-(3-amino-4-hydroxyphenoxy)phenyl]-1,4,5,8-tetraethynylfluoren-9-yl]phenoxy]phenol (CID 139999286) is 2-amino-4-[4-[9-[4-(3-amino-4-hydroxyphenoxy)phenyl]-1,4,5,8-tetraethynylfluoren-9-yl]phenoxy]phenol.
What is the SMILES notation for 2-amino-4-[4-[9-[4-(3-amino-4-hydroxyphenoxy)phenyl]-1,4,5,8-tetraethynylfluoren-9-yl]phenoxy]phenol?
The canonical SMILES for 2-amino-4-[4-[9-[4-(3-amino-4-hydroxyphenoxy)phenyl]-1,4,5,8-tetraethynylfluoren-9-yl]phenoxy]phenol is C#Cc1ccc(C#C)c2c1-c1c(C#C)ccc(C#C)c1C2(c1ccc(Oc2ccc(O)c(N)c2)cc1)c1ccc(Oc2ccc(O)c(N)c2)cc1.
What is the InChIKey of 2-amino-4-[4-[9-[4-(3-amino-4-hydroxyphenoxy)phenyl]-1,4,5,8-tetraethynylfluoren-9-yl]phenoxy]phenol?
The InChIKey is YUSTUIWFJYYNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N2O4/c1-5-27-9-11-29(7-3)43-41(27)42-28(6-2)10-12-30(8-4)44(42)45(43,31-13-17-33(18-14-31)50-35-21-23-39(48)37(46)25-35)32-15-19-34(20-16-32)51-36-22-24-40(49)38(47)26-36/h1-4,9-26,48-49H,46-47H2.
What are the key properties of 2-amino-4-[4-[9-[4-(3-amino-4-hydroxyphenoxy)phenyl]-1,4,5,8-tetraethynylfluoren-9-yl]phenoxy]phenol?
2-amino-4-[4-[9-[4-(3-amino-4-hydroxyphenoxy)phenyl]-1,4,5,8-tetraethynylfluoren-9-yl]phenoxy]phenol has a molecular weight of 660.73 g/mol, XLogP of 8.14, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-[9-[4-(3-amino-4-hydroxyphenoxy)phenyl]-1,4,5,8-tetraethynylfluoren-9-yl]phenoxy]phenol is sourced from PubChem (CID 139999286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).