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

C88H62F12N8O6 — CID 121472987

IUPAC4-[2,6-bis[3-(3,5-difluorophenoxy)-2,2-bis[(3,5-difluorophenoxy)methyl]propyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline
SMILESFc1cc(F)cc(OCC(COc2cc(F)cc(F)c2)(COc2cc(F)cc(F)c2)Cn2nc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4n[n+](CC(COc5cc(F)cc(F)c5)(COc5cc(F)cc(F)c5)COc5cc(F)cc(F)c5)[n-]c4c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c3n2)c1
InChIInChI=1S/C88H62F12N8O6/c89-57-29-58(90)36-75(35-57)109-49-87(50-110-76-37-59(91)30-60(92)38-76,51-111-77-39-61(93)31-62(94)40-77)47-105-101-83-81(55-21-25-73(26-22-55)107(69-13-5-1-6-14-69)70-15-7-2-8-16-70)84-86(82(85(83)103-105)56-23-27-74(28-24-56)108(71-17-9-3-10-18-71)72-19-11-4-12-20-72)104-106(102-84)48-88(52-112-78-41-63(95)32-64(96)42-78,53-113-79-43-65(97)33-66(98)44-79)54-114-80-45-67(99)34-68(100)46-80/h1-46H,47-54H2
InChIKeyFEMSDYATPCFFRM-UHFFFAOYSA-N
MW1555.49 g/mol
LogP20.61
Rot. Bonds30

About 4-[2,6-bis[3-(3,5-difluorophenoxy)-2,2-bis[(3,5-difluorophenoxy)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-(3,5-difluorophenoxy)-2,2-bis[(3,5-difluorophenoxy)methyl]propyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline (PubChem CID 121472987) has the molecular formula C88H62F12N8O6 and a molecular weight of 1555.49 g/mol. Its IUPAC name is 4-[2,6-bis[3-(3,5-difluorophenoxy)-2,2-bis[(3,5-difluorophenoxy)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-(3,5-difluorophenoxy)-2,2-bis[(3,5-difluorophenoxy)methyl]propyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline
PubChem CID121472987
Molecular FormulaC88H62F12N8O6
Molecular Weight1555.49 g/mol
Exact Mass1554.46
IUPAC Name4-[2,6-bis[3-(3,5-difluorophenoxy)-2,2-bis[(3,5-difluorophenoxy)methyl]propyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline
SMILESFc1cc(F)cc(OCC(COc2cc(F)cc(F)c2)(COc2cc(F)cc(F)c2)Cn2nc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4n[n+](CC(COc5cc(F)cc(F)c5)(COc5cc(F)cc(F)c5)COc5cc(F)cc(F)c5)[n-]c4c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c3n2)c1
InChIInChI=1S/C88H62F12N8O6/c89-57-29-58(90)36-75(35-57)109-49-87(50-110-76-37-59(91)30-60(92)38-76,51-111-77-39-61(93)31-62(94)40-77)47-105-101-83-81(55-21-25-73(26-22-55)107(69-13-5-1-6-14-69)70-15-7-2-8-16-70)84-86(82(85(83)103-105)56-23-27-74(28-24-56)108(71-17-9-3-10-18-71)72-19-11-4-12-20-72)104-106(102-84)48-88(52-112-78-41-63(95)32-64(96)42-78,53-113-79-43-65(97)33-66(98)44-79)54-114-80-45-67(99)34-68(100)46-80/h1-46H,47-54H2
InChIKeyFEMSDYATPCFFRM-UHFFFAOYSA-N
XLogP20.61
TPSA123.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001555.49
LogP ≤ 520.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2,6-bis[3-(3,5-difluorophenoxy)-2,2-bis[(3,5-difluorophenoxy)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-(3,5-difluorophenoxy)-2,2-bis[(3,5-difluorophenoxy)methyl]propyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline (CID 121472987) is 4-[2,6-bis[3-(3,5-difluorophenoxy)-2,2-bis[(3,5-difluorophenoxy)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-(3,5-difluorophenoxy)-2,2-bis[(3,5-difluorophenoxy)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-(3,5-difluorophenoxy)-2,2-bis[(3,5-difluorophenoxy)methyl]propyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline is Fc1cc(F)cc(OCC(COc2cc(F)cc(F)c2)(COc2cc(F)cc(F)c2)Cn2nc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4n[n+](CC(COc5cc(F)cc(F)c5)(COc5cc(F)cc(F)c5)COc5cc(F)cc(F)c5)[n-]c4c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c3n2)c1.
What is the InChIKey of 4-[2,6-bis[3-(3,5-difluorophenoxy)-2,2-bis[(3,5-difluorophenoxy)methyl]propyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline?
The InChIKey is FEMSDYATPCFFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H62F12N8O6/c89-57-29-58(90)36-75(35-57)109-49-87(50-110-76-37-59(91)30-60(92)38-76,51-111-77-39-61(93)31-62(94)40-77)47-105-101-83-81(55-21-25-73(26-22-55)107(69-13-5-1-6-14-69)70-15-7-2-8-16-70)84-86(82(85(83)103-105)56-23-27-74(28-24-56)108(71-17-9-3-10-18-71)72-19-11-4-12-20-72)104-106(102-84)48-88(52-112-78-41-63(95)32-64(96)42-78,53-113-79-43-65(97)33-66(98)44-79)54-114-80-45-67(99)34-68(100)46-80/h1-46H,47-54H2.
What are the key properties of 4-[2,6-bis[3-(3,5-difluorophenoxy)-2,2-bis[(3,5-difluorophenoxy)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-(3,5-difluorophenoxy)-2,2-bis[(3,5-difluorophenoxy)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 1555.49 g/mol, XLogP of 20.61, 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-(3,5-difluorophenoxy)-2,2-bis[(3,5-difluorophenoxy)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 121472987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).