CID 171046719

C80H65N5OPt-2 — CID 171046719

IUPAC—
SMILES[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cccc2c1-[n+]1[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3cc(-n4c5ccccc5c5ccccc54)cc(c31)-c1ccccc1-c1cc3c(cc1-2)C(C)(C)CCC3(C)C.[Pt]
InChIInChI=1S/C80H65N5O.Pt/c1-49-21-18-22-50(2)75(49)63-31-20-30-62-65-47-68-67(79(6,7)38-39-80(68,8)9)46-64(65)56-25-10-11-26-57(56)66-43-53(84-69-32-15-12-27-58(69)59-28-13-16-33-70(59)84)44-73-77(66)83(76(62)63)48-82(73)52-23-19-24-54(42-52)86-55-35-36-61-60-29-14-17-34-71(60)85(72(61)45-55)74-41-51(37-40-81-74)78(3,4)5;/h10-37,40-41,43-44,46-47H,38-39H2,1-9H3;/q-2;/i1D3,2D3;
InChIKeyLBCBFVABZZXEOY-TXHXQZCNSA-N
MW1313.55 g/mol
LogP19.93
Rot. Bonds8

About CID 171046719

CID 171046719 (PubChem CID 171046719) has the molecular formula C80H65N5OPt-2 and a molecular weight of 1313.55 g/mol.

Molecular Properties

Compound NameCID 171046719
PubChem CID171046719
Molecular FormulaC80H65N5OPt-2
Molecular Weight1313.55 g/mol
Exact Mass1312.52
IUPAC Name—
SMILES[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cccc2c1-[n+]1[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3cc(-n4c5ccccc5c5ccccc54)cc(c31)-c1ccccc1-c1cc3c(cc1-2)C(C)(C)CCC3(C)C.[Pt]
InChIInChI=1S/C80H65N5O.Pt/c1-49-21-18-22-50(2)75(49)63-31-20-30-62-65-47-68-67(79(6,7)38-39-80(68,8)9)46-64(65)56-25-10-11-26-57(56)66-43-53(84-69-32-15-12-27-58(69)59-28-13-16-33-70(59)84)44-73-77(66)83(76(62)63)48-82(73)52-23-19-24-54(42-52)86-55-35-36-61-60-29-14-17-34-71(60)85(72(61)45-55)74-41-51(37-40-81-74)78(3,4)5;/h10-37,40-41,43-44,46-47H,38-39H2,1-9H3;/q-2;/i1D3,2D3;
InChIKeyLBCBFVABZZXEOY-TXHXQZCNSA-N
XLogP19.93
TPSA40.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001313.55
LogP ≤ 519.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 171047091
CID 171047091
CID 171048127
CID 171048127
CID 171047341
CID 171047341
CID 171047649
CID 171047649
CID 171046482
CID 171046482
CID 171047947
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CID 171046468

Frequently Asked Questions

What is the IUPAC name of CID 171046719?
The IUPAC name of CID 171046719 (CID 171046719) is not available.
What is the SMILES notation for CID 171046719?
The canonical SMILES for CID 171046719 is [2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cccc2c1-[n+]1[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3cc(-n4c5ccccc5c5ccccc54)cc(c31)-c1ccccc1-c1cc3c(cc1-2)C(C)(C)CCC3(C)C.[Pt].
What is the InChIKey of CID 171046719?
The InChIKey is LBCBFVABZZXEOY-TXHXQZCNSA-N. The full InChI is InChI=1S/C80H65N5O.Pt/c1-49-21-18-22-50(2)75(49)63-31-20-30-62-65-47-68-67(79(6,7)38-39-80(68,8)9)46-64(65)56-25-10-11-26-57(56)66-43-53(84-69-32-15-12-27-58(69)59-28-13-16-33-70(59)84)44-73-77(66)83(76(62)63)48-82(73)52-23-19-24-54(42-52)86-55-35-36-61-60-29-14-17-34-71(60)85(72(61)45-55)74-41-51(37-40-81-74)78(3,4)5;/h10-37,40-41,43-44,46-47H,38-39H2,1-9H3;/q-2;/i1D3,2D3;.
What are the key properties of CID 171046719?
CID 171046719 has a molecular weight of 1313.55 g/mol, XLogP of 19.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171046719 is sourced from PubChem (CID 171046719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).