2-[[3-[amino-[(E)-cyclohexa-2,4-dien-1-ylideneamino]amino]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-(benzotriazol-2-yl)-4-tert-butylphenol

C37H46N6O2 — CID 142152527

About 2-[[3-[amino-[(E)-cyclohexa-2,4-dien-1-ylideneamino]amino]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-(benzotriazol-2-yl)-4-tert-butylphenol

2-[[3-[amino-[(E)-cyclohexa-2,4-dien-1-ylideneamino]amino]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-(benzotriazol-2-yl)-4-tert-butylphenol (PubChem CID 142152527) has the molecular formula C37H46N6O2 and a molecular weight of 606.82 g/mol. Its IUPAC name is 2-[[3-[amino-[(E)-cyclohexa-2,4-dien-1-ylideneamino]amino]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-(benzotriazol-2-yl)-4-tert-butylphenol.

Molecular Properties

• Compound Name: 2-[[3-[amino-[(E)-cyclohexa-2,4-dien-1-ylideneamino]amino]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-(benzotriazol-2-yl)-4-tert-butylphenol
• PubChem CID: 142152527
• Molecular Formula: C37H46N6O2
• Molecular Weight: 606.82 g/mol
• Exact Mass: 606.37
• IUPAC Name: 2-[[3-[amino-[(E)-cyclohexa-2,4-dien-1-ylideneamino]amino]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-(benzotriazol-2-yl)-4-tert-butylphenol
• SMILES: CC(C)(C)CC(C)(C)c1cc(Cc2cc(C(C)(C)C)cc(-n3nc4ccccc4n3)c2O)c(O)c(N(N)/N=C2/C=CC=CC2)c1
• InChI: InChI=1S/C37H46N6O2/c1-35(2,3)23-37(7,8)27-20-25(33(44)31(22-27)42(38)39-28-14-10-9-11-15-28)18-24-19-26(36(4,5)6)21-32(34(24)45)43-40-29-16-12-13-17-30(29)41-43/h9-14,16-17,19-22,44-45H,15,18,23,38H2,1-8H3/b39-28-
• InChIKey: OCYFHBGEGPYUKW-WGSLGHPRSA-N
• XLogP: 7.99
• TPSA: 112.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.82
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[amino-[(E)-cyclohexa-2,4-dien-1-ylideneamino]amino]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-(benzotriazol-2-yl)-4-tert-butylphenol?

The IUPAC name of 2-[[3-[amino-[(E)-cyclohexa-2,4-dien-1-ylideneamino]amino]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-(benzotriazol-2-yl)-4-tert-butylphenol (CID 142152527) is 2-[[3-[amino-[(E)-cyclohexa-2,4-dien-1-ylideneamino]amino]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-(benzotriazol-2-yl)-4-tert-butylphenol.

What is the SMILES notation for 2-[[3-[amino-[(E)-cyclohexa-2,4-dien-1-ylideneamino]amino]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-(benzotriazol-2-yl)-4-tert-butylphenol?

The canonical SMILES for 2-[[3-[amino-[(E)-cyclohexa-2,4-dien-1-ylideneamino]amino]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-(benzotriazol-2-yl)-4-tert-butylphenol is CC(C)(C)CC(C)(C)c1cc(Cc2cc(C(C)(C)C)cc(-n3nc4ccccc4n3)c2O)c(O)c(N(N)/N=C2/C=CC=CC2)c1.

What is the InChIKey of 2-[[3-[amino-[(E)-cyclohexa-2,4-dien-1-ylideneamino]amino]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-(benzotriazol-2-yl)-4-tert-butylphenol?

The InChIKey is OCYFHBGEGPYUKW-WGSLGHPRSA-N. The full InChI is InChI=1S/C37H46N6O2/c1-35(2,3)23-37(7,8)27-20-25(33(44)31(22-27)42(38)39-28-14-10-9-11-15-28)18-24-19-26(36(4,5)6)21-32(34(24)45)43-40-29-16-12-13-17-30(29)41-43/h9-14,16-17,19-22,44-45H,15,18,23,38H2,1-8H3/b39-28-.

What are the key properties of 2-[[3-[amino-[(E)-cyclohexa-2,4-dien-1-ylideneamino]amino]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-(benzotriazol-2-yl)-4-tert-butylphenol?

2-[[3-[amino-[(E)-cyclohexa-2,4-dien-1-ylideneamino]amino]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-(benzotriazol-2-yl)-4-tert-butylphenol has a molecular weight of 606.82 g/mol, XLogP of 7.99, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[amino-[(E)-cyclohexa-2,4-dien-1-ylideneamino]amino]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-(benzotriazol-2-yl)-4-tert-butylphenol is sourced from PubChem (CID 142152527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).