[4-[[[4-[[2,5-dimethyl-4-[[4-(methyldiazenyl)phenyl]diazenyl]phenyl]diazenyl]naphthalen-1-yl]amino]methyl]phenyl] 4-(7-prop-2-enoyloxyheptyl)benzoate

C49H49N7O4 — CID 58693234

About [4-[[[4-[[2,5-dimethyl-4-[[4-(methyldiazenyl)phenyl]diazenyl]phenyl]diazenyl]naphthalen-1-yl]amino]methyl]phenyl] 4-(7-prop-2-enoyloxyheptyl)benzoate

[4-[[[4-[[2,5-dimethyl-4-[[4-(methyldiazenyl)phenyl]diazenyl]phenyl]diazenyl]naphthalen-1-yl]amino]methyl]phenyl] 4-(7-prop-2-enoyloxyheptyl)benzoate (PubChem CID 58693234) has the molecular formula C49H49N7O4 and a molecular weight of 799.98 g/mol. Its IUPAC name is [4-[[[4-[[2,5-dimethyl-4-[[4-(methyldiazenyl)phenyl]diazenyl]phenyl]diazenyl]naphthalen-1-yl]amino]methyl]phenyl] 4-(7-prop-2-enoyloxyheptyl)benzoate.

Molecular Properties

• Compound Name: [4-[[[4-[[2,5-dimethyl-4-[[4-(methyldiazenyl)phenyl]diazenyl]phenyl]diazenyl]naphthalen-1-yl]amino]methyl]phenyl] 4-(7-prop-2-enoyloxyheptyl)benzoate
• PubChem CID: 58693234
• Molecular Formula: C49H49N7O4
• Molecular Weight: 799.98 g/mol
• Exact Mass: 799.38
• IUPAC Name: [4-[[[4-[[2,5-dimethyl-4-[[4-(methyldiazenyl)phenyl]diazenyl]phenyl]diazenyl]naphthalen-1-yl]amino]methyl]phenyl] 4-(7-prop-2-enoyloxyheptyl)benzoate
• SMILES: C=CC(=O)OCCCCCCCc1ccc(C(=O)Oc2ccc(CNc3ccc(/N=N/c4cc(C)c(/N=N/c5ccc(/N=N/C)cc5)cc4C)c4ccccc34)cc2)cc1
• InChI: InChI=1S/C49H49N7O4/c1-5-48(57)59-30-12-8-6-7-9-13-36-16-20-38(21-17-36)49(58)60-41-26-18-37(19-27-41)33-51-44-28-29-45(43-15-11-10-14-42(43)44)54-56-47-32-34(2)46(31-35(47)3)55-53-40-24-22-39(23-25-40)52-50-4/h5,10-11,14-29,31-32,51H,1,6-9,12-13,30,33H2,2-4H3/b52-50+,55-53+,56-54+
• InChIKey: MXYOPVZRJSKYIS-PKHQUVCRSA-N
• XLogP: 14.05
• TPSA: 138.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.98
LogP ≤ 5	14.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[[4-[[2,5-dimethyl-4-[[4-(methyldiazenyl)phenyl]diazenyl]phenyl]diazenyl]naphthalen-1-yl]amino]methyl]phenyl] 4-(7-prop-2-enoyloxyheptyl)benzoate?

The IUPAC name of [4-[[[4-[[2,5-dimethyl-4-[[4-(methyldiazenyl)phenyl]diazenyl]phenyl]diazenyl]naphthalen-1-yl]amino]methyl]phenyl] 4-(7-prop-2-enoyloxyheptyl)benzoate (CID 58693234) is [4-[[[4-[[2,5-dimethyl-4-[[4-(methyldiazenyl)phenyl]diazenyl]phenyl]diazenyl]naphthalen-1-yl]amino]methyl]phenyl] 4-(7-prop-2-enoyloxyheptyl)benzoate.

What is the SMILES notation for [4-[[[4-[[2,5-dimethyl-4-[[4-(methyldiazenyl)phenyl]diazenyl]phenyl]diazenyl]naphthalen-1-yl]amino]methyl]phenyl] 4-(7-prop-2-enoyloxyheptyl)benzoate?

The canonical SMILES for [4-[[[4-[[2,5-dimethyl-4-[[4-(methyldiazenyl)phenyl]diazenyl]phenyl]diazenyl]naphthalen-1-yl]amino]methyl]phenyl] 4-(7-prop-2-enoyloxyheptyl)benzoate is C=CC(=O)OCCCCCCCc1ccc(C(=O)Oc2ccc(CNc3ccc(/N=N/c4cc(C)c(/N=N/c5ccc(/N=N/C)cc5)cc4C)c4ccccc34)cc2)cc1.

What is the InChIKey of [4-[[[4-[[2,5-dimethyl-4-[[4-(methyldiazenyl)phenyl]diazenyl]phenyl]diazenyl]naphthalen-1-yl]amino]methyl]phenyl] 4-(7-prop-2-enoyloxyheptyl)benzoate?

The InChIKey is MXYOPVZRJSKYIS-PKHQUVCRSA-N. The full InChI is InChI=1S/C49H49N7O4/c1-5-48(57)59-30-12-8-6-7-9-13-36-16-20-38(21-17-36)49(58)60-41-26-18-37(19-27-41)33-51-44-28-29-45(43-15-11-10-14-42(43)44)54-56-47-32-34(2)46(31-35(47)3)55-53-40-24-22-39(23-25-40)52-50-4/h5,10-11,14-29,31-32,51H,1,6-9,12-13,30,33H2,2-4H3/b52-50+,55-53+,56-54+.

What are the key properties of [4-[[[4-[[2,5-dimethyl-4-[[4-(methyldiazenyl)phenyl]diazenyl]phenyl]diazenyl]naphthalen-1-yl]amino]methyl]phenyl] 4-(7-prop-2-enoyloxyheptyl)benzoate?

[4-[[[4-[[2,5-dimethyl-4-[[4-(methyldiazenyl)phenyl]diazenyl]phenyl]diazenyl]naphthalen-1-yl]amino]methyl]phenyl] 4-(7-prop-2-enoyloxyheptyl)benzoate has a molecular weight of 799.98 g/mol, XLogP of 14.05, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[4-[[2,5-dimethyl-4-[[4-(methyldiazenyl)phenyl]diazenyl]phenyl]diazenyl]naphthalen-1-yl]amino]methyl]phenyl] 4-(7-prop-2-enoyloxyheptyl)benzoate is sourced from PubChem (CID 58693234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).