CID 135081139

C136H112Fe8N8O16S8Zn — CID 135081139

IUPAC—
SMILESO=C(OCCSc1cc2c(cc1SCCOC(=O)C1=CC=C[CH]1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc(SCCOC(=O)C5=CC=C[CH]5)c(SCCOC(=O)C5=CC=C[CH]5)cc41)-c1cc(SCCOC(=O)C4=CC=C[CH]4)c(SCCOC(=O)C4=CC=C[CH]4)cc1-3)c1cc(SCCOC(=O)C3=CC=C[CH]3)c(SCCOC(=O)C3=CC=C[CH]3)cc21)C1=CC=C[CH]1.[CH]1C=CC=C1.[CH]1C=CC=C1.[CH]1C=CC=C1.[CH]1C=CC=C1.[CH]1C=CC=C1.[CH]1C=CC=C1.[CH]1C=CC=C1.[CH]1C=CC=C1.[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Zn+2]
InChIInChI=1S/C96H72N8O16S8.8C5H5.8Fe.Zn/c105-89(57-17-1-2-18-57)113-33-41-121-73-49-65-66(50-74(73)122-42-34-114-90(106)58-19-3-4-20-58)82-97-81(65)101-83-67-51-75(123-43-35-115-91(107)59-21-5-6-22-59)76(124-44-36-116-92(108)60-23-7-8-24-60)52-68(67)85(98-83)103-87-71-55-79(127-47-39-119-95(111)63-29-13-14-30-63)80(128-48-40-120-96(112)64-31-15-16-32-64)56-72(71)88(100-87)104-86-70-54-78(126-46-38-118-94(110)62-27-11-12-28-62)77(53-69(70)84(99-86)102-82)125-45-37-117-93(109)61-25-9-10-26-61;8*1-2-4-5-3-1;;;;;;;;;/h1-32,49-56H,33-48H2;8*1-5H;;;;;;;;;/q-2;;;;;;;;;;;;;;;;;+2
InChIKeyCZPOOHFSTXCFBV-UHFFFAOYSA-N
MW2883.12 g/mol
LogP27.32
Rot. Bonds40

About CID 135081139

CID 135081139 (PubChem CID 135081139) has the molecular formula C136H112Fe8N8O16S8Zn and a molecular weight of 2883.12 g/mol.

Molecular Properties

Compound NameCID 135081139
PubChem CID135081139
Molecular FormulaC136H112Fe8N8O16S8Zn
Molecular Weight2883.12 g/mol
Exact Mass2880.00
IUPAC Name—
SMILESO=C(OCCSc1cc2c(cc1SCCOC(=O)C1=CC=C[CH]1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc(SCCOC(=O)C5=CC=C[CH]5)c(SCCOC(=O)C5=CC=C[CH]5)cc41)-c1cc(SCCOC(=O)C4=CC=C[CH]4)c(SCCOC(=O)C4=CC=C[CH]4)cc1-3)c1cc(SCCOC(=O)C3=CC=C[CH]3)c(SCCOC(=O)C3=CC=C[CH]3)cc21)C1=CC=C[CH]1.[CH]1C=CC=C1.[CH]1C=CC=C1.[CH]1C=CC=C1.[CH]1C=CC=C1.[CH]1C=CC=C1.[CH]1C=CC=C1.[CH]1C=CC=C1.[CH]1C=CC=C1.[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Zn+2]
InChIInChI=1S/C96H72N8O16S8.8C5H5.8Fe.Zn/c105-89(57-17-1-2-18-57)113-33-41-121-73-49-65-66(50-74(73)122-42-34-114-90(106)58-19-3-4-20-58)82-97-81(65)101-83-67-51-75(123-43-35-115-91(107)59-21-5-6-22-59)76(124-44-36-116-92(108)60-23-7-8-24-60)52-68(67)85(98-83)103-87-71-55-79(127-47-39-119-95(111)63-29-13-14-30-63)80(128-48-40-120-96(112)64-31-15-16-32-64)56-72(71)88(100-87)104-86-70-54-78(126-46-38-118-94(110)62-27-11-12-28-62)77(53-69(70)84(99-86)102-82)125-45-37-117-93(109)61-25-9-10-26-61;8*1-2-4-5-3-1;;;;;;;;;/h1-32,49-56H,33-48H2;8*1-5H;;;;;;;;;/q-2;;;;;;;;;;;;;;;;;+2
InChIKeyCZPOOHFSTXCFBV-UHFFFAOYSA-N
XLogP27.32
TPSA315.94 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds40
Heavy Atoms177
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002883.12
LogP ≤ 527.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 135081139?
The IUPAC name of CID 135081139 (CID 135081139) is not available.
What is the SMILES notation for CID 135081139?
The canonical SMILES for CID 135081139 is O=C(OCCSc1cc2c(cc1SCCOC(=O)C1=CC=C[CH]1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc(SCCOC(=O)C5=CC=C[CH]5)c(SCCOC(=O)C5=CC=C[CH]5)cc41)-c1cc(SCCOC(=O)C4=CC=C[CH]4)c(SCCOC(=O)C4=CC=C[CH]4)cc1-3)c1cc(SCCOC(=O)C3=CC=C[CH]3)c(SCCOC(=O)C3=CC=C[CH]3)cc21)C1=CC=C[CH]1.[CH]1C=CC=C1.[CH]1C=CC=C1.[CH]1C=CC=C1.[CH]1C=CC=C1.[CH]1C=CC=C1.[CH]1C=CC=C1.[CH]1C=CC=C1.[CH]1C=CC=C1.[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Zn+2].
What is the InChIKey of CID 135081139?
The InChIKey is CZPOOHFSTXCFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H72N8O16S8.8C5H5.8Fe.Zn/c105-89(57-17-1-2-18-57)113-33-41-121-73-49-65-66(50-74(73)122-42-34-114-90(106)58-19-3-4-20-58)82-97-81(65)101-83-67-51-75(123-43-35-115-91(107)59-21-5-6-22-59)76(124-44-36-116-92(108)60-23-7-8-24-60)52-68(67)85(98-83)103-87-71-55-79(127-47-39-119-95(111)63-29-13-14-30-63)80(128-48-40-120-96(112)64-31-15-16-32-64)56-72(71)88(100-87)104-86-70-54-78(126-46-38-118-94(110)62-27-11-12-28-62)77(53-69(70)84(99-86)102-82)125-45-37-117-93(109)61-25-9-10-26-61;8*1-2-4-5-3-1;;;;;;;;;/h1-32,49-56H,33-48H2;8*1-5H;;;;;;;;;/q-2;;;;;;;;;;;;;;;;;+2.
What are the key properties of CID 135081139?
CID 135081139 has a molecular weight of 2883.12 g/mol, XLogP of 27.32, 40 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135081139 is sourced from PubChem (CID 135081139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).