4-[4-[2-[4-(4-aminophenoxy)-2-[2-(4-aminophenoxy)phenyl]-3-phenylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline

C45H33F6N3O3 — CID 158382375

IUPAC4-[4-[2-[4-(4-aminophenoxy)-2-[2-(4-aminophenoxy)phenyl]-3-phenylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline
SMILESNc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N)cc4)c(-c4ccccc4)c3-c3ccccc3Oc3ccc(N)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C45H33F6N3O3/c46-44(47,48)43(45(49,50)51,29-10-18-33(19-11-29)55-34-20-12-30(52)13-21-34)38-26-27-40(57-36-24-16-32(54)17-25-36)41(28-6-2-1-3-7-28)42(38)37-8-4-5-9-39(37)56-35-22-14-31(53)15-23-35/h1-27H,52-54H2
InChIKeyGVYLVAMQHCBCSG-UHFFFAOYSA-N
MW777.77 g/mol
LogP12.55
Rot. Bonds10

About 4-[4-[2-[4-(4-aminophenoxy)-2-[2-(4-aminophenoxy)phenyl]-3-phenylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline

4-[4-[2-[4-(4-aminophenoxy)-2-[2-(4-aminophenoxy)phenyl]-3-phenylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline (PubChem CID 158382375) has the molecular formula C45H33F6N3O3 and a molecular weight of 777.77 g/mol. Its IUPAC name is 4-[4-[2-[4-(4-aminophenoxy)-2-[2-(4-aminophenoxy)phenyl]-3-phenylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline.

Molecular Properties

Compound Name4-[4-[2-[4-(4-aminophenoxy)-2-[2-(4-aminophenoxy)phenyl]-3-phenylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline
PubChem CID158382375
Molecular FormulaC45H33F6N3O3
Molecular Weight777.77 g/mol
Exact Mass777.24
IUPAC Name4-[4-[2-[4-(4-aminophenoxy)-2-[2-(4-aminophenoxy)phenyl]-3-phenylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline
SMILESNc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N)cc4)c(-c4ccccc4)c3-c3ccccc3Oc3ccc(N)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C45H33F6N3O3/c46-44(47,48)43(45(49,50)51,29-10-18-33(19-11-29)55-34-20-12-30(52)13-21-34)38-26-27-40(57-36-24-16-32(54)17-25-36)41(28-6-2-1-3-7-28)42(38)37-8-4-5-9-39(37)56-35-22-14-31(53)15-23-35/h1-27H,52-54H2
InChIKeyGVYLVAMQHCBCSG-UHFFFAOYSA-N
XLogP12.55
TPSA105.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.77
LogP ≤ 512.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[2-[4-(4-aminophenoxy)-2-[2-(4-aminophenoxy)phenyl]-3-phenylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline?
The IUPAC name of 4-[4-[2-[4-(4-aminophenoxy)-2-[2-(4-aminophenoxy)phenyl]-3-phenylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline (CID 158382375) is 4-[4-[2-[4-(4-aminophenoxy)-2-[2-(4-aminophenoxy)phenyl]-3-phenylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline.
What is the SMILES notation for 4-[4-[2-[4-(4-aminophenoxy)-2-[2-(4-aminophenoxy)phenyl]-3-phenylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline?
The canonical SMILES for 4-[4-[2-[4-(4-aminophenoxy)-2-[2-(4-aminophenoxy)phenyl]-3-phenylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline is Nc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N)cc4)c(-c4ccccc4)c3-c3ccccc3Oc3ccc(N)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[4-[2-[4-(4-aminophenoxy)-2-[2-(4-aminophenoxy)phenyl]-3-phenylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline?
The InChIKey is GVYLVAMQHCBCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33F6N3O3/c46-44(47,48)43(45(49,50)51,29-10-18-33(19-11-29)55-34-20-12-30(52)13-21-34)38-26-27-40(57-36-24-16-32(54)17-25-36)41(28-6-2-1-3-7-28)42(38)37-8-4-5-9-39(37)56-35-22-14-31(53)15-23-35/h1-27H,52-54H2.
What are the key properties of 4-[4-[2-[4-(4-aminophenoxy)-2-[2-(4-aminophenoxy)phenyl]-3-phenylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline?
4-[4-[2-[4-(4-aminophenoxy)-2-[2-(4-aminophenoxy)phenyl]-3-phenylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline has a molecular weight of 777.77 g/mol, XLogP of 12.55, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-(4-aminophenoxy)-2-[2-(4-aminophenoxy)phenyl]-3-phenylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline is sourced from PubChem (CID 158382375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).