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

C39H28N2O4 — CID 139999483

IUPAC2-amino-5-[4-[9-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1-ethynylfluoren-9-yl]phenoxy]phenol
SMILESC#Cc1cccc2c1C(c1ccc(Oc3ccc(N)c(O)c3)cc1)(c1ccc(Oc3ccc(N)c(O)c3)cc1)c1ccccc1-2
InChIInChI=1S/C39H28N2O4/c1-2-24-6-5-8-32-31-7-3-4-9-33(31)39(38(24)32,25-10-14-27(15-11-25)44-29-18-20-34(40)36(42)22-29)26-12-16-28(17-13-26)45-30-19-21-35(41)37(43)23-30/h1,3-23,42-43H,40-41H2
InChIKeyYYKLMFWUNWVVPB-UHFFFAOYSA-N
MW588.66 g/mol
LogP8.19
Rot. Bonds6

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

2-amino-5-[4-[9-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1-ethynylfluoren-9-yl]phenoxy]phenol (PubChem CID 139999483) has the molecular formula C39H28N2O4 and a molecular weight of 588.66 g/mol. Its IUPAC name is 2-amino-5-[4-[9-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1-ethynylfluoren-9-yl]phenoxy]phenol.

Molecular Properties

Compound Name2-amino-5-[4-[9-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1-ethynylfluoren-9-yl]phenoxy]phenol
PubChem CID139999483
Molecular FormulaC39H28N2O4
Molecular Weight588.66 g/mol
Exact Mass588.20
IUPAC Name2-amino-5-[4-[9-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1-ethynylfluoren-9-yl]phenoxy]phenol
SMILESC#Cc1cccc2c1C(c1ccc(Oc3ccc(N)c(O)c3)cc1)(c1ccc(Oc3ccc(N)c(O)c3)cc1)c1ccccc1-2
InChIInChI=1S/C39H28N2O4/c1-2-24-6-5-8-32-31-7-3-4-9-33(31)39(38(24)32,25-10-14-27(15-11-25)44-29-18-20-34(40)36(42)22-29)26-12-16-28(17-13-26)45-30-19-21-35(41)37(43)23-30/h1,3-23,42-43H,40-41H2
InChIKeyYYKLMFWUNWVVPB-UHFFFAOYSA-N
XLogP8.19
TPSA110.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.66
LogP ≤ 58.19
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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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-[9-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1-ethynylfluoren-9-yl]phenoxy]phenol?
The IUPAC name of 2-amino-5-[4-[9-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1-ethynylfluoren-9-yl]phenoxy]phenol (CID 139999483) is 2-amino-5-[4-[9-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1-ethynylfluoren-9-yl]phenoxy]phenol.
What is the SMILES notation for 2-amino-5-[4-[9-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1-ethynylfluoren-9-yl]phenoxy]phenol?
The canonical SMILES for 2-amino-5-[4-[9-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1-ethynylfluoren-9-yl]phenoxy]phenol is C#Cc1cccc2c1C(c1ccc(Oc3ccc(N)c(O)c3)cc1)(c1ccc(Oc3ccc(N)c(O)c3)cc1)c1ccccc1-2.
What is the InChIKey of 2-amino-5-[4-[9-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1-ethynylfluoren-9-yl]phenoxy]phenol?
The InChIKey is YYKLMFWUNWVVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N2O4/c1-2-24-6-5-8-32-31-7-3-4-9-33(31)39(38(24)32,25-10-14-27(15-11-25)44-29-18-20-34(40)36(42)22-29)26-12-16-28(17-13-26)45-30-19-21-35(41)37(43)23-30/h1,3-23,42-43H,40-41H2.
What are the key properties of 2-amino-5-[4-[9-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1-ethynylfluoren-9-yl]phenoxy]phenol?
2-amino-5-[4-[9-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1-ethynylfluoren-9-yl]phenoxy]phenol has a molecular weight of 588.66 g/mol, XLogP of 8.19, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-[9-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1-ethynylfluoren-9-yl]phenoxy]phenol is sourced from PubChem (CID 139999483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).