7-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid;bis(sulfur trioxide)

C50H43N9O15S4 — CID 159130831

About 7-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid;bis(sulfur trioxide)

7-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid;bis(sulfur trioxide) (PubChem CID 159130831) has the molecular formula C50H43N9O15S4 and a molecular weight of 1138.21 g/mol. Its IUPAC name is 7-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid;bis(sulfur trioxide).

Molecular Properties

• Compound Name: 7-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid;bis(sulfur trioxide)
• PubChem CID: 159130831
• Molecular Formula: C50H43N9O15S4
• Molecular Weight: 1138.21 g/mol
• Exact Mass: 1137.18
• IUPAC Name: 7-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid;bis(sulfur trioxide)
• SMILES: COc1cc(/N=N/c2cc(C)c(/N=N/c3cc4c(S(=O)(=O)O)cccc4cc3S(=O)(=O)O)cc2OC)c(C)cc1/N=N/c1cc(C)c(/N=N/c2ccc3cc(Nc4ccccc4)ccc3c2O)cc1C.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C50H43N9O9S2.2O3S/c1-28-20-40(29(2)19-39(28)53-52-38-18-15-33-23-35(16-17-36(33)50(38)60)51-34-12-8-7-9-13-34)54-57-43-21-30(3)41(26-46(43)67-5)55-58-44-22-31(4)42(27-47(44)68-6)56-59-45-25-37-32(24-49(45)70(64,65)66)11-10-14-48(37)69(61,62)63;2*1-4(2)3/h7-27,51,60H,1-6H3,(H,61,62,63)(H,64,65,66);;/b53-52+,57-54+,58-55+,59-56+
• InChIKey: KGWGKDDRJZSOCG-BTKZWOOJSA-N
• XLogP: 12.84
• TPSA: 360.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1138.21
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid;bis(sulfur trioxide)?

The IUPAC name of 7-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid;bis(sulfur trioxide) (CID 159130831) is 7-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid;bis(sulfur trioxide).

What is the SMILES notation for 7-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid;bis(sulfur trioxide)?

The canonical SMILES for 7-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid;bis(sulfur trioxide) is COc1cc(/N=N/c2cc(C)c(/N=N/c3cc4c(S(=O)(=O)O)cccc4cc3S(=O)(=O)O)cc2OC)c(C)cc1/N=N/c1cc(C)c(/N=N/c2ccc3cc(Nc4ccccc4)ccc3c2O)cc1C.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of 7-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid;bis(sulfur trioxide)?

The InChIKey is KGWGKDDRJZSOCG-BTKZWOOJSA-N. The full InChI is InChI=1S/C50H43N9O9S2.2O3S/c1-28-20-40(29(2)19-39(28)53-52-38-18-15-33-23-35(16-17-36(33)50(38)60)51-34-12-8-7-9-13-34)54-57-43-21-30(3)41(26-46(43)67-5)55-58-44-22-31(4)42(27-47(44)68-6)56-59-45-25-37-32(24-49(45)70(64,65)66)11-10-14-48(37)69(61,62)63;2*1-4(2)3/h7-27,51,60H,1-6H3,(H,61,62,63)(H,64,65,66);;/b53-52+,57-54+,58-55+,59-56+;;.

What are the key properties of 7-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid;bis(sulfur trioxide)?

7-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid;bis(sulfur trioxide) has a molecular weight of 1138.21 g/mol, XLogP of 12.84, 14 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid;bis(sulfur trioxide) is sourced from PubChem (CID 159130831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).