2-[4-[9-[4-(2-amino-4-methylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-methylaniline

C39H32N2O2 — CID 67411083

IUPAC2-[4-[9-[4-(2-amino-4-methylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-methylaniline
SMILESCc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(C)cc5N)cc4)c4ccccc4-c4ccccc43)cc2)c(N)c1
InChIInChI=1S/C39H32N2O2/c1-25-11-21-37(35(40)23-25)42-29-17-13-27(14-18-29)39(33-9-5-3-7-31(33)32-8-4-6-10-34(32)39)28-15-19-30(20-16-28)43-38-22-12-26(2)24-36(38)41/h3-24H,40-41H2,1-2H3
InChIKeyXVOHBWBLOGYGHR-UHFFFAOYSA-N
MW560.70 g/mol
LogP9.42
Rot. Bonds6

About 2-[4-[9-[4-(2-amino-4-methylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-methylaniline

2-[4-[9-[4-(2-amino-4-methylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-methylaniline (PubChem CID 67411083) has the molecular formula C39H32N2O2 and a molecular weight of 560.70 g/mol. Its IUPAC name is 2-[4-[9-[4-(2-amino-4-methylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-methylaniline.

Molecular Properties

Compound Name2-[4-[9-[4-(2-amino-4-methylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-methylaniline
PubChem CID67411083
Molecular FormulaC39H32N2O2
Molecular Weight560.70 g/mol
Exact Mass560.25
IUPAC Name2-[4-[9-[4-(2-amino-4-methylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-methylaniline
SMILESCc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(C)cc5N)cc4)c4ccccc4-c4ccccc43)cc2)c(N)c1
InChIInChI=1S/C39H32N2O2/c1-25-11-21-37(35(40)23-25)42-29-17-13-27(14-18-29)39(33-9-5-3-7-31(33)32-8-4-6-10-34(32)39)28-15-19-30(20-16-28)43-38-22-12-26(2)24-36(38)41/h3-24H,40-41H2,1-2H3
InChIKeyXVOHBWBLOGYGHR-UHFFFAOYSA-N
XLogP9.42
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.70
LogP ≤ 59.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[9-[4-(2-amino-4-methylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-methylaniline?
The IUPAC name of 2-[4-[9-[4-(2-amino-4-methylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-methylaniline (CID 67411083) is 2-[4-[9-[4-(2-amino-4-methylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-methylaniline.
What is the SMILES notation for 2-[4-[9-[4-(2-amino-4-methylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-methylaniline?
The canonical SMILES for 2-[4-[9-[4-(2-amino-4-methylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-methylaniline is Cc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(C)cc5N)cc4)c4ccccc4-c4ccccc43)cc2)c(N)c1.
What is the InChIKey of 2-[4-[9-[4-(2-amino-4-methylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-methylaniline?
The InChIKey is XVOHBWBLOGYGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32N2O2/c1-25-11-21-37(35(40)23-25)42-29-17-13-27(14-18-29)39(33-9-5-3-7-31(33)32-8-4-6-10-34(32)39)28-15-19-30(20-16-28)43-38-22-12-26(2)24-36(38)41/h3-24H,40-41H2,1-2H3.
What are the key properties of 2-[4-[9-[4-(2-amino-4-methylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-methylaniline?
2-[4-[9-[4-(2-amino-4-methylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-methylaniline has a molecular weight of 560.70 g/mol, XLogP of 9.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[9-[4-(2-amino-4-methylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-methylaniline is sourced from PubChem (CID 67411083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).