6-anilino-2-[[2-methoxy-4-[[4-[(2-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-ol

C44H33N7O2 — CID 140963156

About 6-anilino-2-[[2-methoxy-4-[[4-[(2-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-ol

6-anilino-2-[[2-methoxy-4-[[4-[(2-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-ol (PubChem CID 140963156) has the molecular formula C44H33N7O2 and a molecular weight of 691.80 g/mol. Its IUPAC name is 6-anilino-2-[[2-methoxy-4-[[4-[(2-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-ol.

Molecular Properties

• Compound Name: 6-anilino-2-[[2-methoxy-4-[[4-[(2-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-ol
• PubChem CID: 140963156
• Molecular Formula: C44H33N7O2
• Molecular Weight: 691.80 g/mol
• Exact Mass: 691.27
• IUPAC Name: 6-anilino-2-[[2-methoxy-4-[[4-[(2-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-ol
• SMILES: COc1cc(/N=N/c2ccc(/N=N/c3ccccc3C)c3ccccc23)c2ccccc2c1/N=N/c1ccc2cc(Nc3ccccc3)ccc2c1O
• InChI: InChI=1S/C44H33N7O2/c1-28-12-6-11-19-37(28)46-47-38-24-25-39(34-16-8-7-15-33(34)38)48-50-41-27-42(53-2)43(36-18-10-9-17-35(36)41)51-49-40-23-20-29-26-31(21-22-32(29)44(40)52)45-30-13-4-3-5-14-30/h3-27,45,52H,1-2H3/b47-46+,50-48+,51-49+
• InChIKey: JSMBJJAYIXERBK-QGRPUDRPSA-N
• XLogP: 14.16
• TPSA: 115.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.80
LogP ≤ 5	14.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-anilino-2-[[2-methoxy-4-[[4-[(2-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-ol?

The IUPAC name of 6-anilino-2-[[2-methoxy-4-[[4-[(2-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-ol (CID 140963156) is 6-anilino-2-[[2-methoxy-4-[[4-[(2-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-ol.

What is the SMILES notation for 6-anilino-2-[[2-methoxy-4-[[4-[(2-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-ol?

The canonical SMILES for 6-anilino-2-[[2-methoxy-4-[[4-[(2-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-ol is COc1cc(/N=N/c2ccc(/N=N/c3ccccc3C)c3ccccc23)c2ccccc2c1/N=N/c1ccc2cc(Nc3ccccc3)ccc2c1O.

What is the InChIKey of 6-anilino-2-[[2-methoxy-4-[[4-[(2-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-ol?

The InChIKey is JSMBJJAYIXERBK-QGRPUDRPSA-N. The full InChI is InChI=1S/C44H33N7O2/c1-28-12-6-11-19-37(28)46-47-38-24-25-39(34-16-8-7-15-33(34)38)48-50-41-27-42(53-2)43(36-18-10-9-17-35(36)41)51-49-40-23-20-29-26-31(21-22-32(29)44(40)52)45-30-13-4-3-5-14-30/h3-27,45,52H,1-2H3/b47-46+,50-48+,51-49+.

What are the key properties of 6-anilino-2-[[2-methoxy-4-[[4-[(2-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-ol?

6-anilino-2-[[2-methoxy-4-[[4-[(2-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-ol has a molecular weight of 691.80 g/mol, XLogP of 14.16, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-anilino-2-[[2-methoxy-4-[[4-[(2-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-ol is sourced from PubChem (CID 140963156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).