pentapotassium;4-[5-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[1-(4-carboxylatobenzene-5-id-1-yl)-4-cyanopyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]phthalate

C40H30K5N19O7 — CID 58225605

About pentapotassium;4-[5-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[1-(4-carboxylatobenzene-5-id-1-yl)-4-cyanopyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]phthalate

pentapotassium;4-[5-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[1-(4-carboxylatobenzene-5-id-1-yl)-4-cyanopyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]phthalate (PubChem CID 58225605) has the molecular formula C40H30K5N19O7 and a molecular weight of 1084.30 g/mol. Its IUPAC name is pentapotassium;4-[5-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[1-(4-carboxylatobenzene-5-id-1-yl)-4-cyanopyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]phthalate.

Molecular Properties

• Compound Name: pentapotassium;4-[5-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[1-(4-carboxylatobenzene-5-id-1-yl)-4-cyanopyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]phthalate
• PubChem CID: 58225605
• Molecular Formula: C40H30K5N19O7
• Molecular Weight: 1084.30 g/mol
• Exact Mass: 1083.08
• IUPAC Name: pentapotassium;4-[5-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[1-(4-carboxylatobenzene-5-id-1-yl)-4-cyanopyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]phthalate
• SMILES: [C-]#[N+]c1cnn(-c2ccc(C(=O)[O-])c(C(=O)[O-])c2)c1/N=N/c1c(C(C)(C)C)nn(-c2nc([O-])nc(-n3nc(C(C)(C)C)c(/N=N/c4c(C#N)cnn4-c4c[c-]c(C(=O)[O-])cc4)c3N)n2)c1N.[K+].[K+].[K+].[K+].[K+]
• InChI: InChI=1S/C40H34N19O7.5K/c1-39(2,3)27-25(50-52-31-19(15-41)16-45-56(31)20-10-8-18(9-11-20)33(60)61)29(42)58(54-27)36-47-37(49-38(66)48-36)59-30(43)26(28(55-59)40(4,5)6)51-53-32-24(44-7)17-46-57(32)21-12-13-22(34(62)63)23(14-21)35(64)65;;;;;/h8,10-14,16-17H,42-43H2,1-6H3,(H,60,61)(H,62,63)(H,64,65)(H,47,48,49,66);;;;;/q-1;5*+1/p-4/b52-50+,53-51+
• InChIKey: TXZZXCHPUDPQFU-QHFFPOQISA-J
• XLogP: -13.39
• TPSA: 383.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1084.30
LogP ≤ 5	-13.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pentapotassium;4-[5-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[1-(4-carboxylatobenzene-5-id-1-yl)-4-cyanopyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]phthalate?

The IUPAC name of pentapotassium;4-[5-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[1-(4-carboxylatobenzene-5-id-1-yl)-4-cyanopyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]phthalate (CID 58225605) is pentapotassium;4-[5-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[1-(4-carboxylatobenzene-5-id-1-yl)-4-cyanopyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]phthalate.

What is the SMILES notation for pentapotassium;4-[5-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[1-(4-carboxylatobenzene-5-id-1-yl)-4-cyanopyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]phthalate?

The canonical SMILES for pentapotassium;4-[5-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[1-(4-carboxylatobenzene-5-id-1-yl)-4-cyanopyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]phthalate is [C-]#[N+]c1cnn(-c2ccc(C(=O)[O-])c(C(=O)[O-])c2)c1/N=N/c1c(C(C)(C)C)nn(-c2nc([O-])nc(-n3nc(C(C)(C)C)c(/N=N/c4c(C#N)cnn4-c4c[c-]c(C(=O)[O-])cc4)c3N)n2)c1N.[K+].[K+].[K+].[K+].[K+].

What is the InChIKey of pentapotassium;4-[5-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[1-(4-carboxylatobenzene-5-id-1-yl)-4-cyanopyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]phthalate?

The InChIKey is TXZZXCHPUDPQFU-QHFFPOQISA-J. The full InChI is InChI=1S/C40H34N19O7.5K/c1-39(2,3)27-25(50-52-31-19(15-41)16-45-56(31)20-10-8-18(9-11-20)33(60)61)29(42)58(54-27)36-47-37(49-38(66)48-36)59-30(43)26(28(55-59)40(4,5)6)51-53-32-24(44-7)17-46-57(32)21-12-13-22(34(62)63)23(14-21)35(64)65;;;;;/h8,10-14,16-17H,42-43H2,1-6H3,(H,60,61)(H,62,63)(H,64,65)(H,47,48,49,66);;;;;/q-1;5*+1/p-4/b52-50+,53-51+;;;;;.

What are the key properties of pentapotassium;4-[5-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[1-(4-carboxylatobenzene-5-id-1-yl)-4-cyanopyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]phthalate?

pentapotassium;4-[5-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[1-(4-carboxylatobenzene-5-id-1-yl)-4-cyanopyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]phthalate has a molecular weight of 1084.30 g/mol, XLogP of -13.39, 11 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for pentapotassium;4-[5-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[1-(4-carboxylatobenzene-5-id-1-yl)-4-cyanopyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]phthalate is sourced from PubChem (CID 58225605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).