CID 171047225

C80H68N4OPt-2 — CID 171047225

IUPAC—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-c2ccccc2-c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c2[n+]([c-]n4-c2[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc2)-c2c-3cccc2-c2c(C([2H])([2H])[2H])cccc2C([2H])([2H])[2H])c([2H])c1[2H].[Pt]
InChIInChI=1S/C80H68N4O.Pt/c1-50-23-19-24-51(2)74(50)68-35-22-34-67-66-33-21-32-61(52-25-13-12-14-26-52)75(66)65-31-16-15-29-62(65)69-43-54(53-41-56(79(6,7)8)45-57(42-53)80(9,10)11)44-72-77(69)83(76(67)68)49-82(72)58-27-20-28-59(47-58)85-60-37-38-64-63-30-17-18-36-70(63)84(71(64)48-60)73-46-55(39-40-81-73)78(3,4)5;/h12-46H,1-11H3;/q-2;/i1D3,2D3,12D,13D,14D,25D,26D;
InChIKeyNXSXSTZKNFPTGF-QEWBGTTKSA-N
MW1307.60 g/mol
LogP20.41
Rot. Bonds9

About CID 171047225

CID 171047225 (PubChem CID 171047225) has the molecular formula C80H68N4OPt-2 and a molecular weight of 1307.60 g/mol.

Molecular Properties

Compound NameCID 171047225
PubChem CID171047225
Molecular FormulaC80H68N4OPt-2
Molecular Weight1307.60 g/mol
Exact Mass1306.57
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-c2ccccc2-c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c2[n+]([c-]n4-c2[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc2)-c2c-3cccc2-c2c(C([2H])([2H])[2H])cccc2C([2H])([2H])[2H])c([2H])c1[2H].[Pt]
InChIInChI=1S/C80H68N4O.Pt/c1-50-23-19-24-51(2)74(50)68-35-22-34-67-66-33-21-32-61(52-25-13-12-14-26-52)75(66)65-31-16-15-29-62(65)69-43-54(53-41-56(79(6,7)8)45-57(42-53)80(9,10)11)44-72-77(69)83(76(67)68)49-82(72)58-27-20-28-59(47-58)85-60-37-38-64-63-30-17-18-36-70(63)84(71(64)48-60)73-46-55(39-40-81-73)78(3,4)5;/h12-46H,1-11H3;/q-2;/i1D3,2D3,12D,13D,14D,25D,26D;
InChIKeyNXSXSTZKNFPTGF-QEWBGTTKSA-N
XLogP20.41
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001307.60
LogP ≤ 520.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 171047633
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CID 171046897
CID 171048025
CID 171048025
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CID 171048255

Frequently Asked Questions

What is the IUPAC name of CID 171047225?
The IUPAC name of CID 171047225 (CID 171047225) is not available.
What is the SMILES notation for CID 171047225?
The canonical SMILES for CID 171047225 is [2H]c1c([2H])c([2H])c(-c2cccc3c2-c2ccccc2-c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c2[n+]([c-]n4-c2[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc2)-c2c-3cccc2-c2c(C([2H])([2H])[2H])cccc2C([2H])([2H])[2H])c([2H])c1[2H].[Pt].
What is the InChIKey of CID 171047225?
The InChIKey is NXSXSTZKNFPTGF-QEWBGTTKSA-N. The full InChI is InChI=1S/C80H68N4O.Pt/c1-50-23-19-24-51(2)74(50)68-35-22-34-67-66-33-21-32-61(52-25-13-12-14-26-52)75(66)65-31-16-15-29-62(65)69-43-54(53-41-56(79(6,7)8)45-57(42-53)80(9,10)11)44-72-77(69)83(76(67)68)49-82(72)58-27-20-28-59(47-58)85-60-37-38-64-63-30-17-18-36-70(63)84(71(64)48-60)73-46-55(39-40-81-73)78(3,4)5;/h12-46H,1-11H3;/q-2;/i1D3,2D3,12D,13D,14D,25D,26D;.
What are the key properties of CID 171047225?
CID 171047225 has a molecular weight of 1307.60 g/mol, XLogP of 20.41, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171047225 is sourced from PubChem (CID 171047225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).