5-amino-3-[[4-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid;2,6-difluoro-N-[3-(methyldiazenyl)phenyl]pyrimidin-4-amine;sulfur trioxide

C45H36F2N16O14S4 — CID 136595001

About 5-amino-3-[[4-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid;2,6-difluoro-N-[3-(methyldiazenyl)phenyl]pyrimidin-4-amine;sulfur trioxide

5-amino-3-[[4-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid;2,6-difluoro-N-[3-(methyldiazenyl)phenyl]pyrimidin-4-amine;sulfur trioxide (PubChem CID 136595001) has the molecular formula C45H36F2N16O14S4 and a molecular weight of 1191.14 g/mol. Its IUPAC name is 5-amino-3-[[4-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid;2,6-difluoro-N-[3-(methyldiazenyl)phenyl]pyrimidin-4-amine;sulfur trioxide.

Molecular Properties

• Compound Name: 5-amino-3-[[4-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid;2,6-difluoro-N-[3-(methyldiazenyl)phenyl]pyrimidin-4-amine;sulfur trioxide
• PubChem CID: 136595001
• Molecular Formula: C45H36F2N16O14S4
• Molecular Weight: 1191.14 g/mol
• Exact Mass: 1190.14
• IUPAC Name: 5-amino-3-[[4-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid;2,6-difluoro-N-[3-(methyldiazenyl)phenyl]pyrimidin-4-amine;sulfur trioxide
• SMILES: C/N=N/c1cccc(Nc2cc(F)nc(F)n2)c1.Nc1ccc(/N=N/c2ccc(NS(=O)(=O)c3ccc(/N=N/c4c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(/N=N/c6ccc([N+](=O)[O-])cc6)c(N)c5c4O)cc3)cc2)c(N)c1.O=S(=O)=O
• InChI: InChI=1S/C34H27N11O11S3.C11H9F2N5.O3S/c35-19-1-14-27(26(36)17-19)41-38-20-2-4-23(5-3-20)44-57(49,50)25-12-8-22(9-13-25)40-43-33-29(59(54,55)56)16-18-15-28(58(51,52)53)32(31(37)30(18)34(33)46)42-39-21-6-10-24(11-7-21)45(47)48;1-14-18-8-4-2-3-7(5-8)15-10-6-9(12)16-11(13)17-10;1-4(2)3/h1-17,44,46H,35-37H2,(H,51,52,53)(H,54,55,56);2-6H,1H3,(H,15,16,17);/b41-38+,42-39+,43-40+;18-14+
• InChIKey: CGRLXYYYWZEDFG-UOYXPVKXSA-N
• XLogP: 9.95
• TPSA: 484.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 15
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1191.14
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 5-amino-3-[[4-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid;2,6-difluoro-N-[3-(methyldiazenyl)phenyl]pyrimidin-4-amine;sulfur trioxide?

The IUPAC name of 5-amino-3-[[4-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid;2,6-difluoro-N-[3-(methyldiazenyl)phenyl]pyrimidin-4-amine;sulfur trioxide (CID 136595001) is 5-amino-3-[[4-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid;2,6-difluoro-N-[3-(methyldiazenyl)phenyl]pyrimidin-4-amine;sulfur trioxide.

What is the SMILES notation for 5-amino-3-[[4-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid;2,6-difluoro-N-[3-(methyldiazenyl)phenyl]pyrimidin-4-amine;sulfur trioxide?

The canonical SMILES for 5-amino-3-[[4-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid;2,6-difluoro-N-[3-(methyldiazenyl)phenyl]pyrimidin-4-amine;sulfur trioxide is C/N=N/c1cccc(Nc2cc(F)nc(F)n2)c1.Nc1ccc(/N=N/c2ccc(NS(=O)(=O)c3ccc(/N=N/c4c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(/N=N/c6ccc([N+](=O)[O-])cc6)c(N)c5c4O)cc3)cc2)c(N)c1.O=S(=O)=O.

What is the InChIKey of 5-amino-3-[[4-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid;2,6-difluoro-N-[3-(methyldiazenyl)phenyl]pyrimidin-4-amine;sulfur trioxide?

The InChIKey is CGRLXYYYWZEDFG-UOYXPVKXSA-N. The full InChI is InChI=1S/C34H27N11O11S3.C11H9F2N5.O3S/c35-19-1-14-27(26(36)17-19)41-38-20-2-4-23(5-3-20)44-57(49,50)25-12-8-22(9-13-25)40-43-33-29(59(54,55)56)16-18-15-28(58(51,52)53)32(31(37)30(18)34(33)46)42-39-21-6-10-24(11-7-21)45(47)48;1-14-18-8-4-2-3-7(5-8)15-10-6-9(12)16-11(13)17-10;1-4(2)3/h1-17,44,46H,35-37H2,(H,51,52,53)(H,54,55,56);2-6H,1H3,(H,15,16,17);/b41-38+,42-39+,43-40+;18-14+;.

What are the key properties of 5-amino-3-[[4-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid;2,6-difluoro-N-[3-(methyldiazenyl)phenyl]pyrimidin-4-amine;sulfur trioxide?

5-amino-3-[[4-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid;2,6-difluoro-N-[3-(methyldiazenyl)phenyl]pyrimidin-4-amine;sulfur trioxide has a molecular weight of 1191.14 g/mol, XLogP of 9.95, 15 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[[4-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid;2,6-difluoro-N-[3-(methyldiazenyl)phenyl]pyrimidin-4-amine;sulfur trioxide is sourced from PubChem (CID 136595001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).