2-amino-4-[9-(3-amino-4-hydroxyphenyl)-3,6-bis(2-phenylethynyl)fluoren-9-yl]phenol

C41H28N2O2 — CID 139997421

IUPAC2-amino-4-[9-(3-amino-4-hydroxyphenyl)-3,6-bis(2-phenylethynyl)fluoren-9-yl]phenol
SMILESNc1cc(C2(c3ccc(O)c(N)c3)c3ccc(C#Cc4ccccc4)cc3-c3cc(C#Cc4ccccc4)ccc32)ccc1O
InChIInChI=1S/C41H28N2O2/c42-37-25-31(17-21-39(37)44)41(32-18-22-40(45)38(43)26-32)35-19-15-29(13-11-27-7-3-1-4-8-27)23-33(35)34-24-30(16-20-36(34)41)14-12-28-9-5-2-6-10-28/h1-10,15-26,44-45H,42-43H2
InChIKeyGPGRJVLXVMAXJT-UHFFFAOYSA-N
MW580.69 g/mol
LogP7.42
Rot. Bonds2

About 2-amino-4-[9-(3-amino-4-hydroxyphenyl)-3,6-bis(2-phenylethynyl)fluoren-9-yl]phenol

2-amino-4-[9-(3-amino-4-hydroxyphenyl)-3,6-bis(2-phenylethynyl)fluoren-9-yl]phenol (PubChem CID 139997421) has the molecular formula C41H28N2O2 and a molecular weight of 580.69 g/mol. Its IUPAC name is 2-amino-4-[9-(3-amino-4-hydroxyphenyl)-3,6-bis(2-phenylethynyl)fluoren-9-yl]phenol.

Molecular Properties

Compound Name2-amino-4-[9-(3-amino-4-hydroxyphenyl)-3,6-bis(2-phenylethynyl)fluoren-9-yl]phenol
PubChem CID139997421
Molecular FormulaC41H28N2O2
Molecular Weight580.69 g/mol
Exact Mass580.22
IUPAC Name2-amino-4-[9-(3-amino-4-hydroxyphenyl)-3,6-bis(2-phenylethynyl)fluoren-9-yl]phenol
SMILESNc1cc(C2(c3ccc(O)c(N)c3)c3ccc(C#Cc4ccccc4)cc3-c3cc(C#Cc4ccccc4)ccc32)ccc1O
InChIInChI=1S/C41H28N2O2/c42-37-25-31(17-21-39(37)44)41(32-18-22-40(45)38(43)26-32)35-19-15-29(13-11-27-7-3-1-4-8-27)23-33(35)34-24-30(16-20-36(34)41)14-12-28-9-5-2-6-10-28/h1-10,15-26,44-45H,42-43H2
InChIKeyGPGRJVLXVMAXJT-UHFFFAOYSA-N
XLogP7.42
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.69
LogP ≤ 57.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-4-[9-(3-amino-4-hydroxyphenyl)-3,6-bis(2-phenylethynyl)fluoren-9-yl]phenol?
The IUPAC name of 2-amino-4-[9-(3-amino-4-hydroxyphenyl)-3,6-bis(2-phenylethynyl)fluoren-9-yl]phenol (CID 139997421) is 2-amino-4-[9-(3-amino-4-hydroxyphenyl)-3,6-bis(2-phenylethynyl)fluoren-9-yl]phenol.
What is the SMILES notation for 2-amino-4-[9-(3-amino-4-hydroxyphenyl)-3,6-bis(2-phenylethynyl)fluoren-9-yl]phenol?
The canonical SMILES for 2-amino-4-[9-(3-amino-4-hydroxyphenyl)-3,6-bis(2-phenylethynyl)fluoren-9-yl]phenol is Nc1cc(C2(c3ccc(O)c(N)c3)c3ccc(C#Cc4ccccc4)cc3-c3cc(C#Cc4ccccc4)ccc32)ccc1O.
What is the InChIKey of 2-amino-4-[9-(3-amino-4-hydroxyphenyl)-3,6-bis(2-phenylethynyl)fluoren-9-yl]phenol?
The InChIKey is GPGRJVLXVMAXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28N2O2/c42-37-25-31(17-21-39(37)44)41(32-18-22-40(45)38(43)26-32)35-19-15-29(13-11-27-7-3-1-4-8-27)23-33(35)34-24-30(16-20-36(34)41)14-12-28-9-5-2-6-10-28/h1-10,15-26,44-45H,42-43H2.
What are the key properties of 2-amino-4-[9-(3-amino-4-hydroxyphenyl)-3,6-bis(2-phenylethynyl)fluoren-9-yl]phenol?
2-amino-4-[9-(3-amino-4-hydroxyphenyl)-3,6-bis(2-phenylethynyl)fluoren-9-yl]phenol has a molecular weight of 580.69 g/mol, XLogP of 7.42, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[9-(3-amino-4-hydroxyphenyl)-3,6-bis(2-phenylethynyl)fluoren-9-yl]phenol is sourced from PubChem (CID 139997421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).