2-[(2-nitrophenyl)diazenyl]-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol

C29H35N3O3 — CID 135508499

About 2-[(2-nitrophenyl)diazenyl]-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol

2-[(2-nitrophenyl)diazenyl]-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 135508499) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is 2-[(2-nitrophenyl)diazenyl]-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

• Compound Name: 2-[(2-nitrophenyl)diazenyl]-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
• PubChem CID: 135508499
• Molecular Formula: C29H35N3O3
• Molecular Weight: 473.62 g/mol
• Exact Mass: 473.27
• IUPAC Name: 2-[(2-nitrophenyl)diazenyl]-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
• SMILES: CC(C)(C)CC(C)(C)c1cc(/N=N/c2ccccc2[N+](=O)[O-])c(O)c(C(C)(C)c2ccccc2)c1
• InChI: InChI=1S/C29H35N3O3/c1-27(2,3)19-28(4,5)21-17-22(29(6,7)20-13-9-8-10-14-20)26(33)24(18-21)31-30-23-15-11-12-16-25(23)32(34)35/h8-18,33H,19H2,1-7H3/b31-30+
• InChIKey: AUVLKOXFZKMLRL-NVQSTNCTSA-N
• XLogP: 8.76
• TPSA: 88.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.62
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-nitrophenyl)diazenyl]-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?

The IUPAC name of 2-[(2-nitrophenyl)diazenyl]-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 135508499) is 2-[(2-nitrophenyl)diazenyl]-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol.

What is the SMILES notation for 2-[(2-nitrophenyl)diazenyl]-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?

The canonical SMILES for 2-[(2-nitrophenyl)diazenyl]-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol is CC(C)(C)CC(C)(C)c1cc(/N=N/c2ccccc2[N+](=O)[O-])c(O)c(C(C)(C)c2ccccc2)c1.

What is the InChIKey of 2-[(2-nitrophenyl)diazenyl]-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?

The InChIKey is AUVLKOXFZKMLRL-NVQSTNCTSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-27(2,3)19-28(4,5)21-17-22(29(6,7)20-13-9-8-10-14-20)26(33)24(18-21)31-30-23-15-11-12-16-25(23)32(34)35/h8-18,33H,19H2,1-7H3/b31-30+.

What are the key properties of 2-[(2-nitrophenyl)diazenyl]-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?

2-[(2-nitrophenyl)diazenyl]-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 473.62 g/mol, XLogP of 8.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-nitrophenyl)diazenyl]-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 135508499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).