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

C58H62N8 — CID 140829073

IUPAC4-[2,6-bis(2-ethylhexyl)-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline
SMILESCCCCC(CC)Cn1nc2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3n[n+](CC(CC)CCCC)[n-]c3c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c2n1
InChIInChI=1S/C58H62N8/c1-5-9-23-43(7-3)41-63-59-55-53(45-33-37-51(38-34-45)65(47-25-15-11-16-26-47)48-27-17-12-18-28-48)57-58(62-64(61-57)42-44(8-4)24-10-6-2)54(56(55)60-63)46-35-39-52(40-36-46)66(49-29-19-13-20-30-49)50-31-21-14-22-32-50/h11-22,25-40,43-44H,5-10,23-24,41-42H2,1-4H3
InChIKeyKLLFVRXGWFGJPU-UHFFFAOYSA-N
MW871.19 g/mol
LogP14.93
Rot. Bonds20

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

4-[2,6-bis(2-ethylhexyl)-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline (PubChem CID 140829073) has the molecular formula C58H62N8 and a molecular weight of 871.19 g/mol. Its IUPAC name is 4-[2,6-bis(2-ethylhexyl)-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(2-ethylhexyl)-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline
PubChem CID140829073
Molecular FormulaC58H62N8
Molecular Weight871.19 g/mol
Exact Mass870.51
IUPAC Name4-[2,6-bis(2-ethylhexyl)-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline
SMILESCCCCC(CC)Cn1nc2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3n[n+](CC(CC)CCCC)[n-]c3c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c2n1
InChIInChI=1S/C58H62N8/c1-5-9-23-43(7-3)41-63-59-55-53(45-33-37-51(38-34-45)65(47-25-15-11-16-26-47)48-27-17-12-18-28-48)57-58(62-64(61-57)42-44(8-4)24-10-6-2)54(56(55)60-63)46-35-39-52(40-36-46)66(49-29-19-13-20-30-49)50-31-21-14-22-32-50/h11-22,25-40,43-44H,5-10,23-24,41-42H2,1-4H3
InChIKeyKLLFVRXGWFGJPU-UHFFFAOYSA-N
XLogP14.93
TPSA68.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.19
LogP ≤ 514.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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(2-ethylhexyl)-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(2-ethylhexyl)-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline (CID 140829073) is 4-[2,6-bis(2-ethylhexyl)-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(2-ethylhexyl)-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(2-ethylhexyl)-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline is CCCCC(CC)Cn1nc2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3n[n+](CC(CC)CCCC)[n-]c3c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c2n1.
What is the InChIKey of 4-[2,6-bis(2-ethylhexyl)-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline?
The InChIKey is KLLFVRXGWFGJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H62N8/c1-5-9-23-43(7-3)41-63-59-55-53(45-33-37-51(38-34-45)65(47-25-15-11-16-26-47)48-27-17-12-18-28-48)57-58(62-64(61-57)42-44(8-4)24-10-6-2)54(56(55)60-63)46-35-39-52(40-36-46)66(49-29-19-13-20-30-49)50-31-21-14-22-32-50/h11-22,25-40,43-44H,5-10,23-24,41-42H2,1-4H3.
What are the key properties of 4-[2,6-bis(2-ethylhexyl)-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline?
4-[2,6-bis(2-ethylhexyl)-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline has a molecular weight of 871.19 g/mol, XLogP of 14.93, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-bis(2-ethylhexyl)-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline is sourced from PubChem (CID 140829073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).