4-[bis(4-aminophenyl)-(4-fluorophenyl)methyl]aniline;4-[(4-fluorophenyl)-bis(4-hydroxyphenyl)methyl]phenol

C50H41F2N3O3 — CID 161324923

IUPAC4-[bis(4-aminophenyl)-(4-fluorophenyl)methyl]aniline;4-[(4-fluorophenyl)-bis(4-hydroxyphenyl)methyl]phenol
SMILESNc1ccc(C(c2ccc(N)cc2)(c2ccc(N)cc2)c2ccc(F)cc2)cc1.Oc1ccc(C(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H22FN3.C25H19FO3/c2*26-21-9-1-17(2-10-21)25(18-3-11-22(27)12-4-18,19-5-13-23(28)14-6-19)20-7-15-24(29)16-8-20/h1-16H,27-29H2;1-16,27-29H
InChIKeyVKQIMACCQRSJFM-UHFFFAOYSA-N
MW769.89 g/mol
LogP10.28
Rot. Bonds8

About 4-[bis(4-aminophenyl)-(4-fluorophenyl)methyl]aniline;4-[(4-fluorophenyl)-bis(4-hydroxyphenyl)methyl]phenol

4-[bis(4-aminophenyl)-(4-fluorophenyl)methyl]aniline;4-[(4-fluorophenyl)-bis(4-hydroxyphenyl)methyl]phenol (PubChem CID 161324923) has the molecular formula C50H41F2N3O3 and a molecular weight of 769.89 g/mol. Its IUPAC name is 4-[bis(4-aminophenyl)-(4-fluorophenyl)methyl]aniline;4-[(4-fluorophenyl)-bis(4-hydroxyphenyl)methyl]phenol.

Molecular Properties

Compound Name4-[bis(4-aminophenyl)-(4-fluorophenyl)methyl]aniline;4-[(4-fluorophenyl)-bis(4-hydroxyphenyl)methyl]phenol
PubChem CID161324923
Molecular FormulaC50H41F2N3O3
Molecular Weight769.89 g/mol
Exact Mass769.31
IUPAC Name4-[bis(4-aminophenyl)-(4-fluorophenyl)methyl]aniline;4-[(4-fluorophenyl)-bis(4-hydroxyphenyl)methyl]phenol
SMILESNc1ccc(C(c2ccc(N)cc2)(c2ccc(N)cc2)c2ccc(F)cc2)cc1.Oc1ccc(C(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H22FN3.C25H19FO3/c2*26-21-9-1-17(2-10-21)25(18-3-11-22(27)12-4-18,19-5-13-23(28)14-6-19)20-7-15-24(29)16-8-20/h1-16H,27-29H2;1-16,27-29H
InChIKeyVKQIMACCQRSJFM-UHFFFAOYSA-N
XLogP10.28
TPSA138.75 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.89
LogP ≤ 510.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-[bis(4-aminophenyl)-(4-iodophenyl)methyl]aniline;1-[bis(4-bromophenyl)-(4-iodophenyl)methyl]-4-bromobenzene;4-[bis(4-hydroxyphenyl)-(4-iodophenyl)methyl]phenol;4-[tris(4-aminophenyl)methyl]phenol
CID 157353054
4-fluorophenol;zirconium
CID 74015831
4-fluorophenol;dihydrofluoride
CID 174753793
4-fluorophenol;hydroxylamine;molecular hydrogen
CID 153362949
lithium;4-fluoroaniline;hydride
CID 173323574
lithium;4-aminophenol;hydride
CID 173115053
sodium;4-aminophenol;hydride
CID 173115063
4-[1-(4-fluorophenyl)-1-(4-hydroxyphenyl)propyl]phenol
CID 59267008
4-[(1,2,3,4,5,6-13C6)cyclohexatrienyl-(4-hydroxyphenyl)-phenylmethyl]phenol
CID 171380903
4-[bis(4-aminophenyl)-(4-chlorophenyl)methyl]aniline;1-[bis(4-bromophenyl)-(4-chlorophenyl)methyl]-4-bromobenzene;4-[(4-chlorophenyl)-bis(4-hydroxyphenyl)methyl]phenol;1-chloro-4-[tris(4-iodophenyl)methyl]benzene
CID 159702219
carbamic acid;4-fluorophenol
CID 67037635
4-fluoro-2-[(5-fluoro-2-hydroxyphenyl)-bis(4-fluorophenyl)methyl]phenol
CID 139945833

Frequently Asked Questions

What is the IUPAC name of 4-[bis(4-aminophenyl)-(4-fluorophenyl)methyl]aniline;4-[(4-fluorophenyl)-bis(4-hydroxyphenyl)methyl]phenol?
The IUPAC name of 4-[bis(4-aminophenyl)-(4-fluorophenyl)methyl]aniline;4-[(4-fluorophenyl)-bis(4-hydroxyphenyl)methyl]phenol (CID 161324923) is 4-[bis(4-aminophenyl)-(4-fluorophenyl)methyl]aniline;4-[(4-fluorophenyl)-bis(4-hydroxyphenyl)methyl]phenol.
What is the SMILES notation for 4-[bis(4-aminophenyl)-(4-fluorophenyl)methyl]aniline;4-[(4-fluorophenyl)-bis(4-hydroxyphenyl)methyl]phenol?
The canonical SMILES for 4-[bis(4-aminophenyl)-(4-fluorophenyl)methyl]aniline;4-[(4-fluorophenyl)-bis(4-hydroxyphenyl)methyl]phenol is Nc1ccc(C(c2ccc(N)cc2)(c2ccc(N)cc2)c2ccc(F)cc2)cc1.Oc1ccc(C(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[bis(4-aminophenyl)-(4-fluorophenyl)methyl]aniline;4-[(4-fluorophenyl)-bis(4-hydroxyphenyl)methyl]phenol?
The InChIKey is VKQIMACCQRSJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3.C25H19FO3/c2*26-21-9-1-17(2-10-21)25(18-3-11-22(27)12-4-18,19-5-13-23(28)14-6-19)20-7-15-24(29)16-8-20/h1-16H,27-29H2;1-16,27-29H.
What are the key properties of 4-[bis(4-aminophenyl)-(4-fluorophenyl)methyl]aniline;4-[(4-fluorophenyl)-bis(4-hydroxyphenyl)methyl]phenol?
4-[bis(4-aminophenyl)-(4-fluorophenyl)methyl]aniline;4-[(4-fluorophenyl)-bis(4-hydroxyphenyl)methyl]phenol has a molecular weight of 769.89 g/mol, XLogP of 10.28, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(4-aminophenyl)-(4-fluorophenyl)methyl]aniline;4-[(4-fluorophenyl)-bis(4-hydroxyphenyl)methyl]phenol is sourced from PubChem (CID 161324923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).