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

C67H55N19O9 — CID 88910133

IUPACdiphenyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(phenoxycarbonyl)phenyl]-4-cyano-3-methylpyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylate
SMILESCc1nn(-c2cc(C(=O)Oc3ccccc3)cc(C(=O)Oc3ccccc3)c2)c(/N=N/c2c(C(C)(C)C)nn(-c3nc(O)nc(-n4nc(C(C)(C)C)c(/N=N/c5c(C#N)c(C)nn5-c5cc(C(=O)Oc6ccccc6)cc(C(=O)Oc6ccccc6)c5)c4N)n3)c2N)c1C#N
InChIInChI=1S/C67H55N19O9/c1-37-49(35-68)57(83(79-37)43-31-39(59(87)92-45-21-13-9-14-22-45)29-40(32-43)60(88)93-46-23-15-10-16-24-46)77-75-51-53(66(3,4)5)81-85(55(51)70)63-72-64(74-65(91)73-63)86-56(71)52(54(82-86)67(6,7)8)76-78-58-50(36-69)38(2)80-84(58)44-33-41(61(89)94-47-25-17-11-18-26-47)30-42(34-44)62(90)95-48-27-19-12-20-28-48/h9-34H,70-71H2,1-8H3,(H,72,73,74,91)/b77-75+,78-76+
InChIKeySRAGZZSJRLOPCK-VGWDHYGUSA-N
MW1270.30 g/mol
LogP12.15
Rot. Bonds16

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

diphenyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(phenoxycarbonyl)phenyl]-4-cyano-3-methylpyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylate (PubChem CID 88910133) has the molecular formula C67H55N19O9 and a molecular weight of 1270.30 g/mol. Its IUPAC name is diphenyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(phenoxycarbonyl)phenyl]-4-cyano-3-methylpyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-hydroxy-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 Namediphenyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(phenoxycarbonyl)phenyl]-4-cyano-3-methylpyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylate
PubChem CID88910133
Molecular FormulaC67H55N19O9
Molecular Weight1270.30 g/mol
Exact Mass1269.44
IUPAC Namediphenyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(phenoxycarbonyl)phenyl]-4-cyano-3-methylpyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylate
SMILESCc1nn(-c2cc(C(=O)Oc3ccccc3)cc(C(=O)Oc3ccccc3)c2)c(/N=N/c2c(C(C)(C)C)nn(-c3nc(O)nc(-n4nc(C(C)(C)C)c(/N=N/c5c(C#N)c(C)nn5-c5cc(C(=O)Oc6ccccc6)cc(C(=O)Oc6ccccc6)c5)c4N)n3)c2N)c1C#N
InChIInChI=1S/C67H55N19O9/c1-37-49(35-68)57(83(79-37)43-31-39(59(87)92-45-21-13-9-14-22-45)29-40(32-43)60(88)93-46-23-15-10-16-24-46)77-75-51-53(66(3,4)5)81-85(55(51)70)63-72-64(74-65(91)73-63)86-56(71)52(54(82-86)67(6,7)8)76-78-58-50(36-69)38(2)80-84(58)44-33-41(61(89)94-47-25-17-11-18-26-47)30-42(34-44)62(90)95-48-27-19-12-20-28-48/h9-34H,70-71H2,1-8H3,(H,72,73,74,91)/b77-75+,78-76+
InChIKeySRAGZZSJRLOPCK-VGWDHYGUSA-N
XLogP12.15
TPSA384.44 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds16
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001270.30
LogP ≤ 512.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze diphenyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(phenoxycarbonyl)phenyl]-4-cyano-3-methylpyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-hydroxy-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 diphenyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(phenoxycarbonyl)phenyl]-4-cyano-3-methylpyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-hydroxy-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 diphenyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(phenoxycarbonyl)phenyl]-4-cyano-3-methylpyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylate (CID 88910133) is diphenyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(phenoxycarbonyl)phenyl]-4-cyano-3-methylpyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-hydroxy-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 diphenyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(phenoxycarbonyl)phenyl]-4-cyano-3-methylpyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-hydroxy-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 diphenyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(phenoxycarbonyl)phenyl]-4-cyano-3-methylpyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylate is Cc1nn(-c2cc(C(=O)Oc3ccccc3)cc(C(=O)Oc3ccccc3)c2)c(/N=N/c2c(C(C)(C)C)nn(-c3nc(O)nc(-n4nc(C(C)(C)C)c(/N=N/c5c(C#N)c(C)nn5-c5cc(C(=O)Oc6ccccc6)cc(C(=O)Oc6ccccc6)c5)c4N)n3)c2N)c1C#N.
What is the InChIKey of diphenyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(phenoxycarbonyl)phenyl]-4-cyano-3-methylpyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-hydroxy-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 SRAGZZSJRLOPCK-VGWDHYGUSA-N. The full InChI is InChI=1S/C67H55N19O9/c1-37-49(35-68)57(83(79-37)43-31-39(59(87)92-45-21-13-9-14-22-45)29-40(32-43)60(88)93-46-23-15-10-16-24-46)77-75-51-53(66(3,4)5)81-85(55(51)70)63-72-64(74-65(91)73-63)86-56(71)52(54(82-86)67(6,7)8)76-78-58-50(36-69)38(2)80-84(58)44-33-41(61(89)94-47-25-17-11-18-26-47)30-42(34-44)62(90)95-48-27-19-12-20-28-48/h9-34H,70-71H2,1-8H3,(H,72,73,74,91)/b77-75+,78-76+.
What are the key properties of diphenyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(phenoxycarbonyl)phenyl]-4-cyano-3-methylpyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylate?
diphenyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(phenoxycarbonyl)phenyl]-4-cyano-3-methylpyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-hydroxy-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 1270.30 g/mol, XLogP of 12.15, 16 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(phenoxycarbonyl)phenyl]-4-cyano-3-methylpyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-hydroxy-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 88910133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).