dibutyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(butoxycarbonyl)phenyl]-4-cyano-3-methylpyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-butoxy-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylate

C63H79N19O9 — CID 136632077

IUPACdibutyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(butoxycarbonyl)phenyl]-4-cyano-3-methylpyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-butoxy-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylate
SMILESCCCCOC(=O)c1cc(C(=O)OCCCC)cc(-n2nc(C)c(C#N)c2/N=N/c2c(C(C)(C)C)nn(-c3nc(OCCCC)nc(-n4nc(C(C)(C)C)c(/N=N/c5c(C#N)c(C)nn5-c5cc(C(=O)OCCCC)cc(C(=O)OCCCC)c5)c4N)n3)c2N)c1
InChIInChI=1S/C63H79N19O9/c1-14-19-24-87-55(83)39-29-40(56(84)88-25-20-15-2)32-43(31-39)79-53(45(35-64)37(6)75-79)73-71-47-49(62(8,9)10)77-81(51(47)66)59-68-60(70-61(69-59)91-28-23-18-5)82-52(67)48(50(78-82)63(11,12)13)72-74-54-46(36-65)38(7)76-80(54)44-33-41(57(85)89-26-21-16-3)30-42(34-44)58(86)90-27-22-17-4/h29-34H,14-28,66-67H2,1-13H3/b73-71+,74-72+
InChIKeyJNDQEJIPNBYRTP-SHIROVHISA-N
MW1246.45 g/mol
LogP12.57
Rot. Bonds28

About dibutyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(butoxycarbonyl)phenyl]-4-cyano-3-methylpyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-butoxy-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylate

dibutyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(butoxycarbonyl)phenyl]-4-cyano-3-methylpyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-butoxy-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylate (PubChem CID 136632077) has the molecular formula C63H79N19O9 and a molecular weight of 1246.45 g/mol. Its IUPAC name is dibutyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(butoxycarbonyl)phenyl]-4-cyano-3-methylpyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-butoxy-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedibutyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(butoxycarbonyl)phenyl]-4-cyano-3-methylpyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-butoxy-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylate
PubChem CID136632077
Molecular FormulaC63H79N19O9
Molecular Weight1246.45 g/mol
Exact Mass1245.63
IUPAC Namedibutyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(butoxycarbonyl)phenyl]-4-cyano-3-methylpyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-butoxy-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylate
SMILESCCCCOC(=O)c1cc(C(=O)OCCCC)cc(-n2nc(C)c(C#N)c2/N=N/c2c(C(C)(C)C)nn(-c3nc(OCCCC)nc(-n4nc(C(C)(C)C)c(/N=N/c5c(C#N)c(C)nn5-c5cc(C(=O)OCCCC)cc(C(=O)OCCCC)c5)c4N)n3)c2N)c1
InChIInChI=1S/C63H79N19O9/c1-14-19-24-87-55(83)39-29-40(56(84)88-25-20-15-2)32-43(31-39)79-53(45(35-64)37(6)75-79)73-71-47-49(62(8,9)10)77-81(51(47)66)59-68-60(70-61(69-59)91-28-23-18-5)82-52(67)48(50(78-82)63(11,12)13)72-74-54-46(36-65)38(7)76-80(54)44-33-41(57(85)89-26-21-16-3)30-42(34-44)58(86)90-27-22-17-4/h29-34H,14-28,66-67H2,1-13H3/b73-71+,74-72+
InChIKeyJNDQEJIPNBYRTP-SHIROVHISA-N
XLogP12.57
TPSA373.44 Ų
H-Bond Donors2
H-Bond Acceptors28
Rotatable Bonds28
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001246.45
LogP ≤ 512.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze dibutyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(butoxycarbonyl)phenyl]-4-cyano-3-methylpyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-butoxy-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dibutyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(butoxycarbonyl)phenyl]-4-cyano-3-methylpyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-butoxy-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylate?
The IUPAC name of dibutyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(butoxycarbonyl)phenyl]-4-cyano-3-methylpyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-butoxy-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylate (CID 136632077) is dibutyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(butoxycarbonyl)phenyl]-4-cyano-3-methylpyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-butoxy-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dibutyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(butoxycarbonyl)phenyl]-4-cyano-3-methylpyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-butoxy-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylate?
The canonical SMILES for dibutyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(butoxycarbonyl)phenyl]-4-cyano-3-methylpyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-butoxy-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylate is CCCCOC(=O)c1cc(C(=O)OCCCC)cc(-n2nc(C)c(C#N)c2/N=N/c2c(C(C)(C)C)nn(-c3nc(OCCCC)nc(-n4nc(C(C)(C)C)c(/N=N/c5c(C#N)c(C)nn5-c5cc(C(=O)OCCCC)cc(C(=O)OCCCC)c5)c4N)n3)c2N)c1.
What is the InChIKey of dibutyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(butoxycarbonyl)phenyl]-4-cyano-3-methylpyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-butoxy-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylate?
The InChIKey is JNDQEJIPNBYRTP-SHIROVHISA-N. The full InChI is InChI=1S/C63H79N19O9/c1-14-19-24-87-55(83)39-29-40(56(84)88-25-20-15-2)32-43(31-39)79-53(45(35-64)37(6)75-79)73-71-47-49(62(8,9)10)77-81(51(47)66)59-68-60(70-61(69-59)91-28-23-18-5)82-52(67)48(50(78-82)63(11,12)13)72-74-54-46(36-65)38(7)76-80(54)44-33-41(57(85)89-26-21-16-3)30-42(34-44)58(86)90-27-22-17-4/h29-34H,14-28,66-67H2,1-13H3/b73-71+,74-72+.
What are the key properties of dibutyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(butoxycarbonyl)phenyl]-4-cyano-3-methylpyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-butoxy-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylate?
dibutyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(butoxycarbonyl)phenyl]-4-cyano-3-methylpyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-butoxy-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylate has a molecular weight of 1246.45 g/mol, XLogP of 12.57, 28 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(butoxycarbonyl)phenyl]-4-cyano-3-methylpyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-butoxy-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 136632077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).