4-[4-[9-[4-(4-aminophenoxy)-3,5-dimethoxyphenyl]fluoren-9-yl]-2,6-dimethoxyphenoxy]aniline

C41H36N2O6 — CID 167440366

IUPAC4-[4-[9-[4-(4-aminophenoxy)-3,5-dimethoxyphenyl]fluoren-9-yl]-2,6-dimethoxyphenoxy]aniline
SMILESCOc1cc(C2(c3cc(OC)c(Oc4ccc(N)cc4)c(OC)c3)c3ccccc3-c3ccccc32)cc(OC)c1Oc1ccc(N)cc1
InChIInChI=1S/C41H36N2O6/c1-44-35-21-25(22-36(45-2)39(35)48-29-17-13-27(42)14-18-29)41(33-11-7-5-9-31(33)32-10-6-8-12-34(32)41)26-23-37(46-3)40(38(24-26)47-4)49-30-19-15-28(43)16-20-30/h5-24H,42-43H2,1-4H3
InChIKeyKCTRGRUSEVUSGS-UHFFFAOYSA-N
MW652.75 g/mol
LogP8.83
Rot. Bonds10

About 4-[4-[9-[4-(4-aminophenoxy)-3,5-dimethoxyphenyl]fluoren-9-yl]-2,6-dimethoxyphenoxy]aniline

4-[4-[9-[4-(4-aminophenoxy)-3,5-dimethoxyphenyl]fluoren-9-yl]-2,6-dimethoxyphenoxy]aniline (PubChem CID 167440366) has the molecular formula C41H36N2O6 and a molecular weight of 652.75 g/mol. Its IUPAC name is 4-[4-[9-[4-(4-aminophenoxy)-3,5-dimethoxyphenyl]fluoren-9-yl]-2,6-dimethoxyphenoxy]aniline.

Molecular Properties

Compound Name4-[4-[9-[4-(4-aminophenoxy)-3,5-dimethoxyphenyl]fluoren-9-yl]-2,6-dimethoxyphenoxy]aniline
PubChem CID167440366
Molecular FormulaC41H36N2O6
Molecular Weight652.75 g/mol
Exact Mass652.26
IUPAC Name4-[4-[9-[4-(4-aminophenoxy)-3,5-dimethoxyphenyl]fluoren-9-yl]-2,6-dimethoxyphenoxy]aniline
SMILESCOc1cc(C2(c3cc(OC)c(Oc4ccc(N)cc4)c(OC)c3)c3ccccc3-c3ccccc32)cc(OC)c1Oc1ccc(N)cc1
InChIInChI=1S/C41H36N2O6/c1-44-35-21-25(22-36(45-2)39(35)48-29-17-13-27(42)14-18-29)41(33-11-7-5-9-31(33)32-10-6-8-12-34(32)41)26-23-37(46-3)40(38(24-26)47-4)49-30-19-15-28(43)16-20-30/h5-24H,42-43H2,1-4H3
InChIKeyKCTRGRUSEVUSGS-UHFFFAOYSA-N
XLogP8.83
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.75
LogP ≤ 58.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[9-[4-(4-aminophenoxy)-3,5-dimethoxyphenyl]fluoren-9-yl]-2,6-dimethoxyphenoxy]aniline?
The IUPAC name of 4-[4-[9-[4-(4-aminophenoxy)-3,5-dimethoxyphenyl]fluoren-9-yl]-2,6-dimethoxyphenoxy]aniline (CID 167440366) is 4-[4-[9-[4-(4-aminophenoxy)-3,5-dimethoxyphenyl]fluoren-9-yl]-2,6-dimethoxyphenoxy]aniline.
What is the SMILES notation for 4-[4-[9-[4-(4-aminophenoxy)-3,5-dimethoxyphenyl]fluoren-9-yl]-2,6-dimethoxyphenoxy]aniline?
The canonical SMILES for 4-[4-[9-[4-(4-aminophenoxy)-3,5-dimethoxyphenyl]fluoren-9-yl]-2,6-dimethoxyphenoxy]aniline is COc1cc(C2(c3cc(OC)c(Oc4ccc(N)cc4)c(OC)c3)c3ccccc3-c3ccccc32)cc(OC)c1Oc1ccc(N)cc1.
What is the InChIKey of 4-[4-[9-[4-(4-aminophenoxy)-3,5-dimethoxyphenyl]fluoren-9-yl]-2,6-dimethoxyphenoxy]aniline?
The InChIKey is KCTRGRUSEVUSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36N2O6/c1-44-35-21-25(22-36(45-2)39(35)48-29-17-13-27(42)14-18-29)41(33-11-7-5-9-31(33)32-10-6-8-12-34(32)41)26-23-37(46-3)40(38(24-26)47-4)49-30-19-15-28(43)16-20-30/h5-24H,42-43H2,1-4H3.
What are the key properties of 4-[4-[9-[4-(4-aminophenoxy)-3,5-dimethoxyphenyl]fluoren-9-yl]-2,6-dimethoxyphenoxy]aniline?
4-[4-[9-[4-(4-aminophenoxy)-3,5-dimethoxyphenyl]fluoren-9-yl]-2,6-dimethoxyphenoxy]aniline has a molecular weight of 652.75 g/mol, XLogP of 8.83, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[9-[4-(4-aminophenoxy)-3,5-dimethoxyphenyl]fluoren-9-yl]-2,6-dimethoxyphenoxy]aniline is sourced from PubChem (CID 167440366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).