CID 171047729

C70H56N4OPt-2 — CID 171047729

IUPAC—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-c2cc(C(C)(C)C)cc(-c4c(C([2H])([2H])[2H])cccc4C([2H])([2H])[2H])c2-[n+]2[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc4)c4cccc(c42)-c2ccccc2-3)c([2H])c1[2H].[Pt]
InChIInChI=1S/C70H56N4O.Pt/c1-44-20-16-21-45(2)65(44)59-38-48(70(6,7)8)39-60-66-52(46-22-10-9-11-23-46)29-18-30-57(66)53-26-12-13-27-54(53)58-31-19-33-62-68(58)73(67(59)60)43-72(62)49-24-17-25-50(41-49)75-51-34-35-56-55-28-14-15-32-61(55)74(63(56)42-51)64-40-47(36-37-71-64)69(3,4)5;/h9-40H,1-8H3;/q-2;/i1D3,2D3,9D,10D,11D,22D,23D;
InChIKeyLATZKPUZIKKQTC-MXVCEEDFSA-N
MW1175.39 g/mol
LogP17.45
Rot. Bonds8

About CID 171047729

CID 171047729 (PubChem CID 171047729) has the molecular formula C70H56N4OPt-2 and a molecular weight of 1175.39 g/mol.

Molecular Properties

Compound NameCID 171047729
PubChem CID171047729
Molecular FormulaC70H56N4OPt-2
Molecular Weight1175.39 g/mol
Exact Mass1174.48
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-c2cc(C(C)(C)C)cc(-c4c(C([2H])([2H])[2H])cccc4C([2H])([2H])[2H])c2-[n+]2[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc4)c4cccc(c42)-c2ccccc2-3)c([2H])c1[2H].[Pt]
InChIInChI=1S/C70H56N4O.Pt/c1-44-20-16-21-45(2)65(44)59-38-48(70(6,7)8)39-60-66-52(46-22-10-9-11-23-46)29-18-30-57(66)53-26-12-13-27-54(53)58-31-19-33-62-68(58)73(67(59)60)43-72(62)49-24-17-25-50(41-49)75-51-34-35-56-55-28-14-15-32-61(55)74(63(56)42-51)64-40-47(36-37-71-64)69(3,4)5;/h9-40H,1-8H3;/q-2;/i1D3,2D3,9D,10D,11D,22D,23D;
InChIKeyLATZKPUZIKKQTC-MXVCEEDFSA-N
XLogP17.45
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001175.39
LogP ≤ 517.45
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 171047665
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CID 171047091
CID 171047225
CID 171047225
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-[2-[2-(trideuteriomethyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 176585808
CID 168782278
CID 168782278
CID 169019221
CID 169019221
CID 171047829
CID 171047829
CID 171046482
CID 171046482
CID 171047633
CID 171047633
CID 171047289
CID 171047289
CID 171047341
CID 171047341
CID 171047263
CID 171047263

Frequently Asked Questions

What is the IUPAC name of CID 171047729?
The IUPAC name of CID 171047729 (CID 171047729) is not available.
What is the SMILES notation for CID 171047729?
The canonical SMILES for CID 171047729 is [2H]c1c([2H])c([2H])c(-c2cccc3c2-c2cc(C(C)(C)C)cc(-c4c(C([2H])([2H])[2H])cccc4C([2H])([2H])[2H])c2-[n+]2[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc4)c4cccc(c42)-c2ccccc2-3)c([2H])c1[2H].[Pt].
What is the InChIKey of CID 171047729?
The InChIKey is LATZKPUZIKKQTC-MXVCEEDFSA-N. The full InChI is InChI=1S/C70H56N4O.Pt/c1-44-20-16-21-45(2)65(44)59-38-48(70(6,7)8)39-60-66-52(46-22-10-9-11-23-46)29-18-30-57(66)53-26-12-13-27-54(53)58-31-19-33-62-68(58)73(67(59)60)43-72(62)49-24-17-25-50(41-49)75-51-34-35-56-55-28-14-15-32-61(55)74(63(56)42-51)64-40-47(36-37-71-64)69(3,4)5;/h9-40H,1-8H3;/q-2;/i1D3,2D3,9D,10D,11D,22D,23D;.
What are the key properties of CID 171047729?
CID 171047729 has a molecular weight of 1175.39 g/mol, XLogP of 17.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171047729 is sourced from PubChem (CID 171047729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).