2-[2,5-bis[(4-nitrobenzoyl)oxy]-4-[8-sulfo-6-(trioxidanylsulfanyl)benzo[e]benzotriazol-2-yl]phenyl]benzo[e]benzotriazole-6,8-disulfonic acid

C40H22N8O20S4 — CID 59449362

About 2-[2,5-bis[(4-nitrobenzoyl)oxy]-4-[8-sulfo-6-(trioxidanylsulfanyl)benzo[e]benzotriazol-2-yl]phenyl]benzo[e]benzotriazole-6,8-disulfonic acid

2-[2,5-bis[(4-nitrobenzoyl)oxy]-4-[8-sulfo-6-(trioxidanylsulfanyl)benzo[e]benzotriazol-2-yl]phenyl]benzo[e]benzotriazole-6,8-disulfonic acid (PubChem CID 59449362) has the molecular formula C40H22N8O20S4 and a molecular weight of 1062.92 g/mol. Its IUPAC name is 2-[2,5-bis[(4-nitrobenzoyl)oxy]-4-[8-sulfo-6-(trioxidanylsulfanyl)benzo[e]benzotriazol-2-yl]phenyl]benzo[e]benzotriazole-6,8-disulfonic acid.

Molecular Properties

• Compound Name: 2-[2,5-bis[(4-nitrobenzoyl)oxy]-4-[8-sulfo-6-(trioxidanylsulfanyl)benzo[e]benzotriazol-2-yl]phenyl]benzo[e]benzotriazole-6,8-disulfonic acid
• PubChem CID: 59449362
• Molecular Formula: C40H22N8O20S4
• Molecular Weight: 1062.92 g/mol
• Exact Mass: 1061.98
• IUPAC Name: 2-[2,5-bis[(4-nitrobenzoyl)oxy]-4-[8-sulfo-6-(trioxidanylsulfanyl)benzo[e]benzotriazol-2-yl]phenyl]benzo[e]benzotriazole-6,8-disulfonic acid
• SMILES: O=C(Oc1cc(-n2nc3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3n2)c(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1-n1nc2ccc3c(SOOO)cc(S(=O)(=O)O)cc3c2n1)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C40H22N8O20S4/c49-39(19-1-5-21(6-2-19)47(51)52)65-33-18-32(46-42-30-12-10-26-28(38(30)44-46)14-24(71(59,60)61)16-36(26)72(62,63)64)34(66-40(50)20-3-7-22(8-4-20)48(53)54)17-31(33)45-41-29-11-9-25-27(37(29)43-45)13-23(70(56,57)58)15-35(25)69-68-67-55/h1-18,55H,(H,56,57,58)(H,59,60,61)(H,62,63,64)
• InChIKey: LQBRSGWFXQKJRK-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 402.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1062.92
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-bis[(4-nitrobenzoyl)oxy]-4-[8-sulfo-6-(trioxidanylsulfanyl)benzo[e]benzotriazol-2-yl]phenyl]benzo[e]benzotriazole-6,8-disulfonic acid?

The IUPAC name of 2-[2,5-bis[(4-nitrobenzoyl)oxy]-4-[8-sulfo-6-(trioxidanylsulfanyl)benzo[e]benzotriazol-2-yl]phenyl]benzo[e]benzotriazole-6,8-disulfonic acid (CID 59449362) is 2-[2,5-bis[(4-nitrobenzoyl)oxy]-4-[8-sulfo-6-(trioxidanylsulfanyl)benzo[e]benzotriazol-2-yl]phenyl]benzo[e]benzotriazole-6,8-disulfonic acid.

What is the SMILES notation for 2-[2,5-bis[(4-nitrobenzoyl)oxy]-4-[8-sulfo-6-(trioxidanylsulfanyl)benzo[e]benzotriazol-2-yl]phenyl]benzo[e]benzotriazole-6,8-disulfonic acid?

The canonical SMILES for 2-[2,5-bis[(4-nitrobenzoyl)oxy]-4-[8-sulfo-6-(trioxidanylsulfanyl)benzo[e]benzotriazol-2-yl]phenyl]benzo[e]benzotriazole-6,8-disulfonic acid is O=C(Oc1cc(-n2nc3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3n2)c(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1-n1nc2ccc3c(SOOO)cc(S(=O)(=O)O)cc3c2n1)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 2-[2,5-bis[(4-nitrobenzoyl)oxy]-4-[8-sulfo-6-(trioxidanylsulfanyl)benzo[e]benzotriazol-2-yl]phenyl]benzo[e]benzotriazole-6,8-disulfonic acid?

The InChIKey is LQBRSGWFXQKJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N8O20S4/c49-39(19-1-5-21(6-2-19)47(51)52)65-33-18-32(46-42-30-12-10-26-28(38(30)44-46)14-24(71(59,60)61)16-36(26)72(62,63)64)34(66-40(50)20-3-7-22(8-4-20)48(53)54)17-31(33)45-41-29-11-9-25-27(37(29)43-45)13-23(70(56,57)58)15-35(25)69-68-67-55/h1-18,55H,(H,56,57,58)(H,59,60,61)(H,62,63,64).

What are the key properties of 2-[2,5-bis[(4-nitrobenzoyl)oxy]-4-[8-sulfo-6-(trioxidanylsulfanyl)benzo[e]benzotriazol-2-yl]phenyl]benzo[e]benzotriazole-6,8-disulfonic acid?

2-[2,5-bis[(4-nitrobenzoyl)oxy]-4-[8-sulfo-6-(trioxidanylsulfanyl)benzo[e]benzotriazol-2-yl]phenyl]benzo[e]benzotriazole-6,8-disulfonic acid has a molecular weight of 1062.92 g/mol, XLogP of 5.88, 14 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,5-bis[(4-nitrobenzoyl)oxy]-4-[8-sulfo-6-(trioxidanylsulfanyl)benzo[e]benzotriazol-2-yl]phenyl]benzo[e]benzotriazole-6,8-disulfonic acid is sourced from PubChem (CID 59449362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).