[2,6-bis[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-4-tert-butylphenyl]imino-oxido-pyridin-4-ylazanium

C61H61N3O — CID 177470514

About [2,6-bis[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-4-tert-butylphenyl]imino-oxido-pyridin-4-ylazanium

[2,6-bis[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-4-tert-butylphenyl]imino-oxido-pyridin-4-ylazanium (PubChem CID 177470514) has the molecular formula C61H61N3O and a molecular weight of 852.18 g/mol. Its IUPAC name is [2,6-bis[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-4-tert-butylphenyl]imino-oxido-pyridin-4-ylazanium.

Molecular Properties

• Compound Name: [2,6-bis[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-4-tert-butylphenyl]imino-oxido-pyridin-4-ylazanium
• PubChem CID: 177470514
• Molecular Formula: C61H61N3O
• Molecular Weight: 852.18 g/mol
• Exact Mass: 851.48
• IUPAC Name: [2,6-bis[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-4-tert-butylphenyl]imino-oxido-pyridin-4-ylazanium
• SMILES: Cc1cccc(C)c1-c1cccc(-c2c(C)cccc2C)c1Cc1cc(C(C)(C)C)cc(Cc2c(-c3c(C)cccc3C)cccc2-c2c(C)cccc2C)c1/N=[N+](\[O-])c1ccncc1
• InChI: InChI=1S/C61H61N3O/c1-38-18-12-19-39(2)56(38)50-26-16-27-51(57-40(3)20-13-21-41(57)4)54(50)36-46-34-48(61(9,10)11)35-47(60(46)63-64(65)49-30-32-62-33-31-49)37-55-52(58-42(5)22-14-23-43(58)6)28-17-29-53(55)59-44(7)24-15-25-45(59)8/h12-35H,36-37H2,1-11H3/b64-63-
• InChIKey: DIHIVSFHYXQNDK-MJGXADGJSA-N
• XLogP: 16.62
• TPSA: 51.32 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.18
LogP ≤ 5	16.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,6-bis[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-4-tert-butylphenyl]imino-oxido-pyridin-4-ylazanium?

The IUPAC name of [2,6-bis[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-4-tert-butylphenyl]imino-oxido-pyridin-4-ylazanium (CID 177470514) is [2,6-bis[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-4-tert-butylphenyl]imino-oxido-pyridin-4-ylazanium.

What is the SMILES notation for [2,6-bis[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-4-tert-butylphenyl]imino-oxido-pyridin-4-ylazanium?

The canonical SMILES for [2,6-bis[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-4-tert-butylphenyl]imino-oxido-pyridin-4-ylazanium is Cc1cccc(C)c1-c1cccc(-c2c(C)cccc2C)c1Cc1cc(C(C)(C)C)cc(Cc2c(-c3c(C)cccc3C)cccc2-c2c(C)cccc2C)c1/N=[N+](\[O-])c1ccncc1.

What is the InChIKey of [2,6-bis[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-4-tert-butylphenyl]imino-oxido-pyridin-4-ylazanium?

The InChIKey is DIHIVSFHYXQNDK-MJGXADGJSA-N. The full InChI is InChI=1S/C61H61N3O/c1-38-18-12-19-39(2)56(38)50-26-16-27-51(57-40(3)20-13-21-41(57)4)54(50)36-46-34-48(61(9,10)11)35-47(60(46)63-64(65)49-30-32-62-33-31-49)37-55-52(58-42(5)22-14-23-43(58)6)28-17-29-53(55)59-44(7)24-15-25-45(59)8/h12-35H,36-37H2,1-11H3/b64-63-.

What are the key properties of [2,6-bis[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-4-tert-butylphenyl]imino-oxido-pyridin-4-ylazanium?

[2,6-bis[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-4-tert-butylphenyl]imino-oxido-pyridin-4-ylazanium has a molecular weight of 852.18 g/mol, XLogP of 16.62, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-bis[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-4-tert-butylphenyl]imino-oxido-pyridin-4-ylazanium is sourced from PubChem (CID 177470514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).