4-[4-[9-[4-(4-amino-2-methylphenoxy)-3-propan-2-ylphenyl]fluoren-9-yl]-2-propan-2-ylphenoxy]-3-methylaniline

C45H44N2O2 — CID 67411542

IUPAC4-[4-[9-[4-(4-amino-2-methylphenoxy)-3-propan-2-ylphenyl]fluoren-9-yl]-2-propan-2-ylphenoxy]-3-methylaniline
SMILESCc1cc(N)ccc1Oc1ccc(C2(c3ccc(Oc4ccc(N)cc4C)c(C(C)C)c3)c3ccccc3-c3ccccc32)cc1C(C)C
InChIInChI=1S/C45H44N2O2/c1-27(2)37-25-31(15-19-43(37)48-41-21-17-33(46)23-29(41)5)45(39-13-9-7-11-35(39)36-12-8-10-14-40(36)45)32-16-20-44(38(26-32)28(3)4)49-42-22-18-34(47)24-30(42)6/h7-28H,46-47H2,1-6H3
InChIKeyTVZGABGMHDEJBM-UHFFFAOYSA-N
MW644.86 g/mol
LogP11.66
Rot. Bonds8

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

4-[4-[9-[4-(4-amino-2-methylphenoxy)-3-propan-2-ylphenyl]fluoren-9-yl]-2-propan-2-ylphenoxy]-3-methylaniline (PubChem CID 67411542) has the molecular formula C45H44N2O2 and a molecular weight of 644.86 g/mol. Its IUPAC name is 4-[4-[9-[4-(4-amino-2-methylphenoxy)-3-propan-2-ylphenyl]fluoren-9-yl]-2-propan-2-ylphenoxy]-3-methylaniline.

Molecular Properties

Compound Name4-[4-[9-[4-(4-amino-2-methylphenoxy)-3-propan-2-ylphenyl]fluoren-9-yl]-2-propan-2-ylphenoxy]-3-methylaniline
PubChem CID67411542
Molecular FormulaC45H44N2O2
Molecular Weight644.86 g/mol
Exact Mass644.34
IUPAC Name4-[4-[9-[4-(4-amino-2-methylphenoxy)-3-propan-2-ylphenyl]fluoren-9-yl]-2-propan-2-ylphenoxy]-3-methylaniline
SMILESCc1cc(N)ccc1Oc1ccc(C2(c3ccc(Oc4ccc(N)cc4C)c(C(C)C)c3)c3ccccc3-c3ccccc32)cc1C(C)C
InChIInChI=1S/C45H44N2O2/c1-27(2)37-25-31(15-19-43(37)48-41-21-17-33(46)23-29(41)5)45(39-13-9-7-11-35(39)36-12-8-10-14-40(36)45)32-16-20-44(38(26-32)28(3)4)49-42-22-18-34(47)24-30(42)6/h7-28H,46-47H2,1-6H3
InChIKeyTVZGABGMHDEJBM-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 4-[4-[9-[4-(4-amino-2-methylphenoxy)-3-propan-2-ylphenyl]fluoren-9-yl]-2-propan-2-ylphenoxy]-3-methylaniline?
The IUPAC name of 4-[4-[9-[4-(4-amino-2-methylphenoxy)-3-propan-2-ylphenyl]fluoren-9-yl]-2-propan-2-ylphenoxy]-3-methylaniline (CID 67411542) is 4-[4-[9-[4-(4-amino-2-methylphenoxy)-3-propan-2-ylphenyl]fluoren-9-yl]-2-propan-2-ylphenoxy]-3-methylaniline.
What is the SMILES notation for 4-[4-[9-[4-(4-amino-2-methylphenoxy)-3-propan-2-ylphenyl]fluoren-9-yl]-2-propan-2-ylphenoxy]-3-methylaniline?
The canonical SMILES for 4-[4-[9-[4-(4-amino-2-methylphenoxy)-3-propan-2-ylphenyl]fluoren-9-yl]-2-propan-2-ylphenoxy]-3-methylaniline is Cc1cc(N)ccc1Oc1ccc(C2(c3ccc(Oc4ccc(N)cc4C)c(C(C)C)c3)c3ccccc3-c3ccccc32)cc1C(C)C.
What is the InChIKey of 4-[4-[9-[4-(4-amino-2-methylphenoxy)-3-propan-2-ylphenyl]fluoren-9-yl]-2-propan-2-ylphenoxy]-3-methylaniline?
The InChIKey is TVZGABGMHDEJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44N2O2/c1-27(2)37-25-31(15-19-43(37)48-41-21-17-33(46)23-29(41)5)45(39-13-9-7-11-35(39)36-12-8-10-14-40(36)45)32-16-20-44(38(26-32)28(3)4)49-42-22-18-34(47)24-30(42)6/h7-28H,46-47H2,1-6H3.
What are the key properties of 4-[4-[9-[4-(4-amino-2-methylphenoxy)-3-propan-2-ylphenyl]fluoren-9-yl]-2-propan-2-ylphenoxy]-3-methylaniline?
4-[4-[9-[4-(4-amino-2-methylphenoxy)-3-propan-2-ylphenyl]fluoren-9-yl]-2-propan-2-ylphenoxy]-3-methylaniline 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 4-[4-[9-[4-(4-amino-2-methylphenoxy)-3-propan-2-ylphenyl]fluoren-9-yl]-2-propan-2-ylphenoxy]-3-methylaniline is sourced from PubChem (CID 67411542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).