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

C61H75N19O9 — CID 136632075

IUPACdibutyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(butoxycarbonyl)phenyl]-4-cyano-3-methylpyrazol-5-yl]diazenyl]-3-propan-2-ylpyrazol-1-yl]-6-butoxy-1,3,5-triazin-2-yl]-3-propan-2-ylpyrazol-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)nn(-c3nc(OCCCC)nc(-n4nc(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/C61H75N19O9/c1-12-17-22-85-55(81)39-27-40(56(82)86-23-18-13-2)30-43(29-39)77-53(45(33-62)37(10)73-77)71-69-49-47(35(6)7)75-79(51(49)64)59-66-60(68-61(67-59)89-26-21-16-5)80-52(65)50(48(76-80)36(8)9)70-72-54-46(34-63)38(11)74-78(54)44-31-41(57(83)87-24-19-14-3)28-42(32-44)58(84)88-25-20-15-4/h27-32,35-36H,12-26,64-65H2,1-11H3/b71-69+,72-70+
InChIKeyMAJHRYTXXPINJA-WGMFIIQRSA-N
MW1218.39 g/mol
LogP12.22
Rot. Bonds30

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-propan-2-ylpyrazol-1-yl]-6-butoxy-1,3,5-triazin-2-yl]-3-propan-2-ylpyrazol-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-propan-2-ylpyrazol-1-yl]-6-butoxy-1,3,5-triazin-2-yl]-3-propan-2-ylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylate (PubChem CID 136632075) has the molecular formula C61H75N19O9 and a molecular weight of 1218.39 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-propan-2-ylpyrazol-1-yl]-6-butoxy-1,3,5-triazin-2-yl]-3-propan-2-ylpyrazol-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-propan-2-ylpyrazol-1-yl]-6-butoxy-1,3,5-triazin-2-yl]-3-propan-2-ylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylate
PubChem CID136632075
Molecular FormulaC61H75N19O9
Molecular Weight1218.39 g/mol
Exact Mass1217.60
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-propan-2-ylpyrazol-1-yl]-6-butoxy-1,3,5-triazin-2-yl]-3-propan-2-ylpyrazol-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)nn(-c3nc(OCCCC)nc(-n4nc(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/C61H75N19O9/c1-12-17-22-85-55(81)39-27-40(56(82)86-23-18-13-2)30-43(29-39)77-53(45(33-62)37(10)73-77)71-69-49-47(35(6)7)75-79(51(49)64)59-66-60(68-61(67-59)89-26-21-16-5)80-52(65)50(48(76-80)36(8)9)70-72-54-46(34-63)38(11)74-78(54)44-31-41(57(83)87-24-19-14-3)28-42(32-44)58(84)88-25-20-15-4/h27-32,35-36H,12-26,64-65H2,1-11H3/b71-69+,72-70+
InChIKeyMAJHRYTXXPINJA-WGMFIIQRSA-N
XLogP12.22
TPSA373.44 Ų
H-Bond Donors2
H-Bond Acceptors28
Rotatable Bonds30
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001218.39
LogP ≤ 512.22
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-propan-2-ylpyrazol-1-yl]-6-butoxy-1,3,5-triazin-2-yl]-3-propan-2-ylpyrazol-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-propan-2-ylpyrazol-1-yl]-6-butoxy-1,3,5-triazin-2-yl]-3-propan-2-ylpyrazol-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-propan-2-ylpyrazol-1-yl]-6-butoxy-1,3,5-triazin-2-yl]-3-propan-2-ylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylate (CID 136632075) 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-propan-2-ylpyrazol-1-yl]-6-butoxy-1,3,5-triazin-2-yl]-3-propan-2-ylpyrazol-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-propan-2-ylpyrazol-1-yl]-6-butoxy-1,3,5-triazin-2-yl]-3-propan-2-ylpyrazol-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-propan-2-ylpyrazol-1-yl]-6-butoxy-1,3,5-triazin-2-yl]-3-propan-2-ylpyrazol-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)nn(-c3nc(OCCCC)nc(-n4nc(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-propan-2-ylpyrazol-1-yl]-6-butoxy-1,3,5-triazin-2-yl]-3-propan-2-ylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylate?
The InChIKey is MAJHRYTXXPINJA-WGMFIIQRSA-N. The full InChI is InChI=1S/C61H75N19O9/c1-12-17-22-85-55(81)39-27-40(56(82)86-23-18-13-2)30-43(29-39)77-53(45(33-62)37(10)73-77)71-69-49-47(35(6)7)75-79(51(49)64)59-66-60(68-61(67-59)89-26-21-16-5)80-52(65)50(48(76-80)36(8)9)70-72-54-46(34-63)38(11)74-78(54)44-31-41(57(83)87-24-19-14-3)28-42(32-44)58(84)88-25-20-15-4/h27-32,35-36H,12-26,64-65H2,1-11H3/b71-69+,72-70+.
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-propan-2-ylpyrazol-1-yl]-6-butoxy-1,3,5-triazin-2-yl]-3-propan-2-ylpyrazol-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-propan-2-ylpyrazol-1-yl]-6-butoxy-1,3,5-triazin-2-yl]-3-propan-2-ylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylate has a molecular weight of 1218.39 g/mol, XLogP of 12.22, 30 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-propan-2-ylpyrazol-1-yl]-6-butoxy-1,3,5-triazin-2-yl]-3-propan-2-ylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 136632075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).