4-[6-(2,2-dimethylpropyl)-2-[4-[2-(2,2-dimethylpropyl)-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-7-yl]butyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline

C98H86N16 — CID 90278096

IUPAC4-[6-(2,2-dimethylpropyl)-2-[4-[2-(2,2-dimethylpropyl)-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-7-yl]butyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline
SMILESCC(C)(C)Cn1nc2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3n[n+](CCCCn4nnc5c(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)c6nn(CC(C)(C)C)nc6c(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)c54)[n-]c3c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c2n1
InChIInChI=1S/C98H86N16/c1-97(2,3)67-109-102-91-85(69-49-57-81(58-50-69)111(73-33-15-7-16-34-73)74-35-17-8-18-36-74)89-90(86(92(91)103-109)70-51-59-82(60-52-70)112(75-37-19-9-20-38-75)76-39-21-10-22-40-76)101-108(100-89)66-32-31-65-107-96-88(72-55-63-84(64-56-72)114(79-45-27-13-28-46-79)80-47-29-14-30-48-80)94-93(104-110(105-94)68-98(4,5)6)87(95(96)99-106-107)71-53-61-83(62-54-71)113(77-41-23-11-24-42-77)78-43-25-12-26-44-78/h7-30,33-64H,31-32,65-68H2,1-6H3
InChIKeyZVWAXLRUMGUACG-UHFFFAOYSA-N
MW1487.88 g/mol
LogP23.83
Rot. Bonds23

About 4-[6-(2,2-dimethylpropyl)-2-[4-[2-(2,2-dimethylpropyl)-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-7-yl]butyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline

4-[6-(2,2-dimethylpropyl)-2-[4-[2-(2,2-dimethylpropyl)-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-7-yl]butyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline (PubChem CID 90278096) has the molecular formula C98H86N16 and a molecular weight of 1487.88 g/mol. Its IUPAC name is 4-[6-(2,2-dimethylpropyl)-2-[4-[2-(2,2-dimethylpropyl)-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-7-yl]butyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[6-(2,2-dimethylpropyl)-2-[4-[2-(2,2-dimethylpropyl)-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-7-yl]butyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline
PubChem CID90278096
Molecular FormulaC98H86N16
Molecular Weight1487.88 g/mol
Exact Mass1486.72
IUPAC Name4-[6-(2,2-dimethylpropyl)-2-[4-[2-(2,2-dimethylpropyl)-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-7-yl]butyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline
SMILESCC(C)(C)Cn1nc2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3n[n+](CCCCn4nnc5c(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)c6nn(CC(C)(C)C)nc6c(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)c54)[n-]c3c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c2n1
InChIInChI=1S/C98H86N16/c1-97(2,3)67-109-102-91-85(69-49-57-81(58-50-69)111(73-33-15-7-16-34-73)74-35-17-8-18-36-74)89-90(86(92(91)103-109)70-51-59-82(60-52-70)112(75-37-19-9-20-38-75)76-39-21-10-22-40-76)101-108(100-89)66-32-31-65-107-96-88(72-55-63-84(64-56-72)114(79-45-27-13-28-46-79)80-47-29-14-30-48-80)94-93(104-110(105-94)68-98(4,5)6)87(95(96)99-106-107)71-53-61-83(62-54-71)113(77-41-23-11-24-42-77)78-43-25-12-26-44-78/h7-30,33-64H,31-32,65-68H2,1-6H3
InChIKeyZVWAXLRUMGUACG-UHFFFAOYSA-N
XLogP23.83
TPSA135.96 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001487.88
LogP ≤ 523.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[6-(2,2-dimethylpropyl)-2-[4-[2-(2,2-dimethylpropyl)-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-7-yl]butyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2,2-dimethylpropyl)-2-[4-[2-(2,2-dimethylpropyl)-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-7-yl]butyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[6-(2,2-dimethylpropyl)-2-[4-[2-(2,2-dimethylpropyl)-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-7-yl]butyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline (CID 90278096) is 4-[6-(2,2-dimethylpropyl)-2-[4-[2-(2,2-dimethylpropyl)-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-7-yl]butyl]-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-[6-(2,2-dimethylpropyl)-2-[4-[2-(2,2-dimethylpropyl)-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-7-yl]butyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[6-(2,2-dimethylpropyl)-2-[4-[2-(2,2-dimethylpropyl)-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-7-yl]butyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline is CC(C)(C)Cn1nc2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3n[n+](CCCCn4nnc5c(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)c6nn(CC(C)(C)C)nc6c(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)c54)[n-]c3c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c2n1.
What is the InChIKey of 4-[6-(2,2-dimethylpropyl)-2-[4-[2-(2,2-dimethylpropyl)-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-7-yl]butyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline?
The InChIKey is ZVWAXLRUMGUACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H86N16/c1-97(2,3)67-109-102-91-85(69-49-57-81(58-50-69)111(73-33-15-7-16-34-73)74-35-17-8-18-36-74)89-90(86(92(91)103-109)70-51-59-82(60-52-70)112(75-37-19-9-20-38-75)76-39-21-10-22-40-76)101-108(100-89)66-32-31-65-107-96-88(72-55-63-84(64-56-72)114(79-45-27-13-28-46-79)80-47-29-14-30-48-80)94-93(104-110(105-94)68-98(4,5)6)87(95(96)99-106-107)71-53-61-83(62-54-71)113(77-41-23-11-24-42-77)78-43-25-12-26-44-78/h7-30,33-64H,31-32,65-68H2,1-6H3.
What are the key properties of 4-[6-(2,2-dimethylpropyl)-2-[4-[2-(2,2-dimethylpropyl)-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-7-yl]butyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline?
4-[6-(2,2-dimethylpropyl)-2-[4-[2-(2,2-dimethylpropyl)-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-7-yl]butyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline has a molecular weight of 1487.88 g/mol, XLogP of 23.83, 23 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2,2-dimethylpropyl)-2-[4-[2-(2,2-dimethylpropyl)-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-7-yl]butyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline is sourced from PubChem (CID 90278096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).