CID 159677125

C119H54N8O6Pd2 — CID 159677125

IUPAC—
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(=O)O.CC(=O)O.Cn1c(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n3c5ccccc5nc43)ccc2)nc2ccccc21.Cn1c(-c2cccc(Oc3ccc4c5ccccc5n5c6ccccc6nc5c4c3)c2)nc2ccccc21.[Pd+2].[Pd]
InChIInChI=1S/C49H4.C33H22N4O.C33H20N4O.2C2H4O2.2Pd/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2*1-36-30-15-6-3-12-27(30)34-32(36)21-9-8-10-22(19-21)38-23-17-18-24-25-11-2-5-14-29(25)37-31-16-7-4-13-28(31)35-33(37)26(24)20-23;2*1-2(3)4;;/h1H,2H3;2-20H,1H3;2-18H,1H3;2*1H3,(H,3,4);;/q;;-2;;;;+2
InChIKeyXFLBBSUZOBIAMS-UHFFFAOYSA-N
MW1904.63 g/mol
LogP16.77
Rot. Bonds6

About CID 159677125

CID 159677125 (PubChem CID 159677125) has the molecular formula C119H54N8O6Pd2 and a molecular weight of 1904.63 g/mol.

Molecular Properties

Compound NameCID 159677125
PubChem CID159677125
Molecular FormulaC119H54N8O6Pd2
Molecular Weight1904.63 g/mol
Exact Mass1902.22
IUPAC Name—
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(=O)O.CC(=O)O.Cn1c(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n3c5ccccc5nc43)ccc2)nc2ccccc21.Cn1c(-c2cccc(Oc3ccc4c5ccccc5n5c6ccccc6nc5c4c3)c2)nc2ccccc21.[Pd+2].[Pd]
InChIInChI=1S/C49H4.C33H22N4O.C33H20N4O.2C2H4O2.2Pd/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2*1-36-30-15-6-3-12-27(30)34-32(36)21-9-8-10-22(19-21)38-23-17-18-24-25-11-2-5-14-29(25)37-31-16-7-4-13-28(31)35-33(37)26(24)20-23;2*1-2(3)4;;/h1H,2H3;2-20H,1H3;2-18H,1H3;2*1H3,(H,3,4);;/q;;-2;;;;+2
InChIKeyXFLBBSUZOBIAMS-UHFFFAOYSA-N
XLogP16.77
TPSA163.30 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001904.63
LogP ≤ 516.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159677125?
The IUPAC name of CID 159677125 (CID 159677125) is not available.
What is the SMILES notation for CID 159677125?
The canonical SMILES for CID 159677125 is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(=O)O.CC(=O)O.Cn1c(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n3c5ccccc5nc43)ccc2)nc2ccccc21.Cn1c(-c2cccc(Oc3ccc4c5ccccc5n5c6ccccc6nc5c4c3)c2)nc2ccccc21.[Pd+2].[Pd].
What is the InChIKey of CID 159677125?
The InChIKey is XFLBBSUZOBIAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H4.C33H22N4O.C33H20N4O.2C2H4O2.2Pd/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2*1-36-30-15-6-3-12-27(30)34-32(36)21-9-8-10-22(19-21)38-23-17-18-24-25-11-2-5-14-29(25)37-31-16-7-4-13-28(31)35-33(37)26(24)20-23;2*1-2(3)4;;/h1H,2H3;2-20H,1H3;2-18H,1H3;2*1H3,(H,3,4);;/q;;-2;;;;+2.
What are the key properties of CID 159677125?
CID 159677125 has a molecular weight of 1904.63 g/mol, XLogP of 16.77, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159677125 is sourced from PubChem (CID 159677125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).