bis(2-ethylhexyl) 5-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)-5-heptan-3-yloxycarbonylphenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzene-1,3-dicarboxylate

C65H96N12O8 — CID 136969068

About bis(2-ethylhexyl) 5-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)-5-heptan-3-yloxycarbonylphenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzene-1,3-dicarboxylate

bis(2-ethylhexyl) 5-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)-5-heptan-3-yloxycarbonylphenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzene-1,3-dicarboxylate (PubChem CID 136969068) has the molecular formula C65H96N12O8 and a molecular weight of 1173.56 g/mol. Its IUPAC name is bis(2-ethylhexyl) 5-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)-5-heptan-3-yloxycarbonylphenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: bis(2-ethylhexyl) 5-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)-5-heptan-3-yloxycarbonylphenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzene-1,3-dicarboxylate
• PubChem CID: 136969068
• Molecular Formula: C65H96N12O8
• Molecular Weight: 1173.56 g/mol
• Exact Mass: 1172.75
• IUPAC Name: bis(2-ethylhexyl) 5-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)-5-heptan-3-yloxycarbonylphenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzene-1,3-dicarboxylate
• SMILES: CCCCC(CC)COC(=O)c1cc(/N=N/c2c(C(C)(C)C)nn(-c3cc(-n4nc(C(C)(C)C)c(/N=N/c5cc(C(=O)OCC(CC)CCCC)cc(C(=O)OC(CC)CCCC)c5)c4N)ncn3)c2N)cc(C(=O)OCC(CC)CCCC)c1
• InChI: InChI=1S/C65H96N12O8/c1-15-23-27-42(19-5)38-82-60(78)45-31-46(61(79)83-39-43(20-6)28-24-16-2)34-49(33-45)70-72-54-56(64(9,10)11)74-76(58(54)66)52-37-53(69-41-68-52)77-59(67)55(57(75-77)65(12,13)14)73-71-50-35-47(62(80)84-40-44(21-7)29-25-17-3)32-48(36-50)63(81)85-51(22-8)30-26-18-4/h31-37,41-44,51H,15-30,38-40,66-67H2,1-14H3/b72-70+,73-71+
• InChIKey: RTKFNPZCUZLCQU-KNEXNFFJSA-N
• XLogP: 16.68
• TPSA: 268.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 33
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1173.56
LogP ≤ 5	16.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) 5-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)-5-heptan-3-yloxycarbonylphenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzene-1,3-dicarboxylate?

The IUPAC name of bis(2-ethylhexyl) 5-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)-5-heptan-3-yloxycarbonylphenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzene-1,3-dicarboxylate (CID 136969068) is bis(2-ethylhexyl) 5-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)-5-heptan-3-yloxycarbonylphenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzene-1,3-dicarboxylate.

What is the SMILES notation for bis(2-ethylhexyl) 5-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)-5-heptan-3-yloxycarbonylphenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzene-1,3-dicarboxylate?

The canonical SMILES for bis(2-ethylhexyl) 5-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)-5-heptan-3-yloxycarbonylphenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzene-1,3-dicarboxylate is CCCCC(CC)COC(=O)c1cc(/N=N/c2c(C(C)(C)C)nn(-c3cc(-n4nc(C(C)(C)C)c(/N=N/c5cc(C(=O)OCC(CC)CCCC)cc(C(=O)OC(CC)CCCC)c5)c4N)ncn3)c2N)cc(C(=O)OCC(CC)CCCC)c1.

What is the InChIKey of bis(2-ethylhexyl) 5-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)-5-heptan-3-yloxycarbonylphenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzene-1,3-dicarboxylate?

The InChIKey is RTKFNPZCUZLCQU-KNEXNFFJSA-N. The full InChI is InChI=1S/C65H96N12O8/c1-15-23-27-42(19-5)38-82-60(78)45-31-46(61(79)83-39-43(20-6)28-24-16-2)34-49(33-45)70-72-54-56(64(9,10)11)74-76(58(54)66)52-37-53(69-41-68-52)77-59(67)55(57(75-77)65(12,13)14)73-71-50-35-47(62(80)84-40-44(21-7)29-25-17-3)32-48(36-50)63(81)85-51(22-8)30-26-18-4/h31-37,41-44,51H,15-30,38-40,66-67H2,1-14H3/b72-70+,73-71+.

What are the key properties of bis(2-ethylhexyl) 5-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)-5-heptan-3-yloxycarbonylphenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzene-1,3-dicarboxylate?

bis(2-ethylhexyl) 5-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)-5-heptan-3-yloxycarbonylphenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzene-1,3-dicarboxylate has a molecular weight of 1173.56 g/mol, XLogP of 16.68, 33 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-ethylhexyl) 5-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)-5-heptan-3-yloxycarbonylphenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 136969068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).