4-[2,6-bis[3-(4-fluorophenoxy)-2,2-bis[(4-fluorophenoxy)methyl]propyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline

C88H68F6N8O6 — CID 121472984

IUPAC4-[2,6-bis[3-(4-fluorophenoxy)-2,2-bis[(4-fluorophenoxy)methyl]propyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline
SMILESFc1ccc(OCC(COc2ccc(F)cc2)(COc2ccc(F)cc2)Cn2nc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4n[n+](CC(COc5ccc(F)cc5)(COc5ccc(F)cc5)COc5ccc(F)cc5)[n-]c4c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c3n2)cc1
InChIInChI=1S/C88H68F6N8O6/c89-63-25-41-75(42-26-63)103-55-87(56-104-76-43-27-64(90)28-44-76,57-105-77-45-29-65(91)30-46-77)53-99-95-83-81(61-21-37-73(38-22-61)101(69-13-5-1-6-14-69)70-15-7-2-8-16-70)84-86(82(85(83)97-99)62-23-39-74(40-24-62)102(71-17-9-3-10-18-71)72-19-11-4-12-20-72)98-100(96-84)54-88(58-106-78-47-31-66(92)32-48-78,59-107-79-49-33-67(93)34-50-79)60-108-80-51-35-68(94)36-52-80/h1-52H,53-60H2
InChIKeyQWCMRMIFYZELQM-UHFFFAOYSA-N
MW1447.55 g/mol
LogP19.78
Rot. Bonds30

About 4-[2,6-bis[3-(4-fluorophenoxy)-2,2-bis[(4-fluorophenoxy)methyl]propyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline

4-[2,6-bis[3-(4-fluorophenoxy)-2,2-bis[(4-fluorophenoxy)methyl]propyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline (PubChem CID 121472984) has the molecular formula C88H68F6N8O6 and a molecular weight of 1447.55 g/mol. Its IUPAC name is 4-[2,6-bis[3-(4-fluorophenoxy)-2,2-bis[(4-fluorophenoxy)methyl]propyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[2,6-bis[3-(4-fluorophenoxy)-2,2-bis[(4-fluorophenoxy)methyl]propyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline
PubChem CID121472984
Molecular FormulaC88H68F6N8O6
Molecular Weight1447.55 g/mol
Exact Mass1446.52
IUPAC Name4-[2,6-bis[3-(4-fluorophenoxy)-2,2-bis[(4-fluorophenoxy)methyl]propyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline
SMILESFc1ccc(OCC(COc2ccc(F)cc2)(COc2ccc(F)cc2)Cn2nc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4n[n+](CC(COc5ccc(F)cc5)(COc5ccc(F)cc5)COc5ccc(F)cc5)[n-]c4c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c3n2)cc1
InChIInChI=1S/C88H68F6N8O6/c89-63-25-41-75(42-26-63)103-55-87(56-104-76-43-27-64(90)28-44-76,57-105-77-45-29-65(91)30-46-77)53-99-95-83-81(61-21-37-73(38-22-61)101(69-13-5-1-6-14-69)70-15-7-2-8-16-70)84-86(82(85(83)97-99)62-23-39-74(40-24-62)102(71-17-9-3-10-18-71)72-19-11-4-12-20-72)98-100(96-84)54-88(58-106-78-47-31-66(92)32-48-78,59-107-79-49-33-67(93)34-50-79)60-108-80-51-35-68(94)36-52-80/h1-52H,53-60H2
InChIKeyQWCMRMIFYZELQM-UHFFFAOYSA-N
XLogP19.78
TPSA123.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001447.55
LogP ≤ 519.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[2,6-bis[3-(4-fluorophenoxy)-2,2-bis[(4-fluorophenoxy)methyl]propyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-bis[3-(4-fluorophenoxy)-2,2-bis[(4-fluorophenoxy)methyl]propyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[2,6-bis[3-(4-fluorophenoxy)-2,2-bis[(4-fluorophenoxy)methyl]propyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline (CID 121472984) is 4-[2,6-bis[3-(4-fluorophenoxy)-2,2-bis[(4-fluorophenoxy)methyl]propyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[2,6-bis[3-(4-fluorophenoxy)-2,2-bis[(4-fluorophenoxy)methyl]propyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[2,6-bis[3-(4-fluorophenoxy)-2,2-bis[(4-fluorophenoxy)methyl]propyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline is Fc1ccc(OCC(COc2ccc(F)cc2)(COc2ccc(F)cc2)Cn2nc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4n[n+](CC(COc5ccc(F)cc5)(COc5ccc(F)cc5)COc5ccc(F)cc5)[n-]c4c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c3n2)cc1.
What is the InChIKey of 4-[2,6-bis[3-(4-fluorophenoxy)-2,2-bis[(4-fluorophenoxy)methyl]propyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline?
The InChIKey is QWCMRMIFYZELQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H68F6N8O6/c89-63-25-41-75(42-26-63)103-55-87(56-104-76-43-27-64(90)28-44-76,57-105-77-45-29-65(91)30-46-77)53-99-95-83-81(61-21-37-73(38-22-61)101(69-13-5-1-6-14-69)70-15-7-2-8-16-70)84-86(82(85(83)97-99)62-23-39-74(40-24-62)102(71-17-9-3-10-18-71)72-19-11-4-12-20-72)98-100(96-84)54-88(58-106-78-47-31-66(92)32-48-78,59-107-79-49-33-67(93)34-50-79)60-108-80-51-35-68(94)36-52-80/h1-52H,53-60H2.
What are the key properties of 4-[2,6-bis[3-(4-fluorophenoxy)-2,2-bis[(4-fluorophenoxy)methyl]propyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline?
4-[2,6-bis[3-(4-fluorophenoxy)-2,2-bis[(4-fluorophenoxy)methyl]propyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline has a molecular weight of 1447.55 g/mol, XLogP of 19.78, 30 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-bis[3-(4-fluorophenoxy)-2,2-bis[(4-fluorophenoxy)methyl]propyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline is sourced from PubChem (CID 121472984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).