3-[4-[9-[4-(3-amino-2-propan-2-ylphenoxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-2-propan-2-ylaniline

C45H44N2O2 — CID 67408872

IUPAC3-[4-[9-[4-(3-amino-2-propan-2-ylphenoxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-2-propan-2-ylaniline
SMILESCc1cc(C2(c3ccc(Oc4cccc(N)c4C(C)C)c(C)c3)c3ccccc3-c3ccccc32)ccc1Oc1cccc(N)c1C(C)C
InChIInChI=1S/C45H44N2O2/c1-27(2)43-37(46)17-11-19-41(43)48-39-23-21-31(25-29(39)5)45(35-15-9-7-13-33(35)34-14-8-10-16-36(34)45)32-22-24-40(30(6)26-32)49-42-20-12-18-38(47)44(42)28(3)4/h7-28H,46-47H2,1-6H3
InChIKeyIFXUCTPFVGHTSV-UHFFFAOYSA-N
MW644.86 g/mol
LogP11.66
Rot. Bonds8

About 3-[4-[9-[4-(3-amino-2-propan-2-ylphenoxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-2-propan-2-ylaniline

3-[4-[9-[4-(3-amino-2-propan-2-ylphenoxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-2-propan-2-ylaniline (PubChem CID 67408872) has the molecular formula C45H44N2O2 and a molecular weight of 644.86 g/mol. Its IUPAC name is 3-[4-[9-[4-(3-amino-2-propan-2-ylphenoxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-2-propan-2-ylaniline.

Molecular Properties

Compound Name3-[4-[9-[4-(3-amino-2-propan-2-ylphenoxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-2-propan-2-ylaniline
PubChem CID67408872
Molecular FormulaC45H44N2O2
Molecular Weight644.86 g/mol
Exact Mass644.34
IUPAC Name3-[4-[9-[4-(3-amino-2-propan-2-ylphenoxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-2-propan-2-ylaniline
SMILESCc1cc(C2(c3ccc(Oc4cccc(N)c4C(C)C)c(C)c3)c3ccccc3-c3ccccc32)ccc1Oc1cccc(N)c1C(C)C
InChIInChI=1S/C45H44N2O2/c1-27(2)43-37(46)17-11-19-41(43)48-39-23-21-31(25-29(39)5)45(35-15-9-7-13-33(35)34-14-8-10-16-36(34)45)32-22-24-40(30(6)26-32)49-42-20-12-18-38(47)44(42)28(3)4/h7-28H,46-47H2,1-6H3
InChIKeyIFXUCTPFVGHTSV-UHFFFAOYSA-N
XLogP11.66
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.86
LogP ≤ 511.66
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 3-[4-[9-[4-(3-amino-2-propan-2-ylphenoxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-2-propan-2-ylaniline?
The IUPAC name of 3-[4-[9-[4-(3-amino-2-propan-2-ylphenoxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-2-propan-2-ylaniline (CID 67408872) is 3-[4-[9-[4-(3-amino-2-propan-2-ylphenoxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-2-propan-2-ylaniline.
What is the SMILES notation for 3-[4-[9-[4-(3-amino-2-propan-2-ylphenoxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-2-propan-2-ylaniline?
The canonical SMILES for 3-[4-[9-[4-(3-amino-2-propan-2-ylphenoxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-2-propan-2-ylaniline is Cc1cc(C2(c3ccc(Oc4cccc(N)c4C(C)C)c(C)c3)c3ccccc3-c3ccccc32)ccc1Oc1cccc(N)c1C(C)C.
What is the InChIKey of 3-[4-[9-[4-(3-amino-2-propan-2-ylphenoxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-2-propan-2-ylaniline?
The InChIKey is IFXUCTPFVGHTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44N2O2/c1-27(2)43-37(46)17-11-19-41(43)48-39-23-21-31(25-29(39)5)45(35-15-9-7-13-33(35)34-14-8-10-16-36(34)45)32-22-24-40(30(6)26-32)49-42-20-12-18-38(47)44(42)28(3)4/h7-28H,46-47H2,1-6H3.
What are the key properties of 3-[4-[9-[4-(3-amino-2-propan-2-ylphenoxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-2-propan-2-ylaniline?
3-[4-[9-[4-(3-amino-2-propan-2-ylphenoxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-2-propan-2-ylaniline has a molecular weight of 644.86 g/mol, XLogP of 11.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[9-[4-(3-amino-2-propan-2-ylphenoxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-2-propan-2-ylaniline is sourced from PubChem (CID 67408872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).