CID 171047091

C78H55N5OPt-2 — CID 171047091

IUPAC—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-c2cccc(-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)c4cc(-n5c6ccccc6c6ccccc65)cc(c42)-c2ccccc2-3)c([2H])c1[2H].[Pt]
InChIInChI=1S/C78H55N5O.Pt/c1-49-21-17-22-50(2)74(49)65-34-20-35-66-75-57(51-23-7-6-8-24-51)32-19-33-64(75)58-27-9-10-28-59(58)67-45-54(82-68-36-14-11-29-60(68)61-30-12-15-37-69(61)82)46-72-77(67)81(76(65)66)48-80(72)53-25-18-26-55(44-53)84-56-39-40-63-62-31-13-16-38-70(62)83(71(63)47-56)73-43-52(41-42-79-73)78(3,4)5;/h6-43,45-46H,1-5H3;/q-2;/i1D3,2D3,6D,7D,8D,23D,24D;
InChIKeyLVRIWILKLYPAMA-BFFKKUFKSA-N
MW1284.48 g/mol
LogP19.25
Rot. Bonds9

About CID 171047091

CID 171047091 (PubChem CID 171047091) has the molecular formula C78H55N5OPt-2 and a molecular weight of 1284.48 g/mol.

Molecular Properties

Compound NameCID 171047091
PubChem CID171047091
Molecular FormulaC78H55N5OPt-2
Molecular Weight1284.48 g/mol
Exact Mass1283.48
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-c2cccc(-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)c4cc(-n5c6ccccc6c6ccccc65)cc(c42)-c2ccccc2-3)c([2H])c1[2H].[Pt]
InChIInChI=1S/C78H55N5O.Pt/c1-49-21-17-22-50(2)74(49)65-34-20-35-66-75-57(51-23-7-6-8-24-51)32-19-33-64(75)58-27-9-10-28-59(58)67-45-54(82-68-36-14-11-29-60(68)61-30-12-15-37-69(61)82)46-72-77(67)81(76(65)66)48-80(72)53-25-18-26-55(44-53)84-56-39-40-63-62-31-13-16-38-70(62)83(71(63)47-56)73-43-52(41-42-79-73)78(3,4)5;/h6-43,45-46H,1-5H3;/q-2;/i1D3,2D3,6D,7D,8D,23D,24D;
InChIKeyLVRIWILKLYPAMA-BFFKKUFKSA-N
XLogP19.25
TPSA40.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001284.48
LogP ≤ 519.25
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 171047263
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CID 171047829
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CID 171048127
CID 171048127
CID 171046719
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CID 171048253
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

Frequently Asked Questions

What is the IUPAC name of CID 171047091?
The IUPAC name of CID 171047091 (CID 171047091) is not available.
What is the SMILES notation for CID 171047091?
The canonical SMILES for CID 171047091 is [2H]c1c([2H])c([2H])c(-c2cccc3c2-c2cccc(-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)c4cc(-n5c6ccccc6c6ccccc65)cc(c42)-c2ccccc2-3)c([2H])c1[2H].[Pt].
What is the InChIKey of CID 171047091?
The InChIKey is LVRIWILKLYPAMA-BFFKKUFKSA-N. The full InChI is InChI=1S/C78H55N5O.Pt/c1-49-21-17-22-50(2)74(49)65-34-20-35-66-75-57(51-23-7-6-8-24-51)32-19-33-64(75)58-27-9-10-28-59(58)67-45-54(82-68-36-14-11-29-60(68)61-30-12-15-37-69(61)82)46-72-77(67)81(76(65)66)48-80(72)53-25-18-26-55(44-53)84-56-39-40-63-62-31-13-16-38-70(62)83(71(63)47-56)73-43-52(41-42-79-73)78(3,4)5;/h6-43,45-46H,1-5H3;/q-2;/i1D3,2D3,6D,7D,8D,23D,24D;.
What are the key properties of CID 171047091?
CID 171047091 has a molecular weight of 1284.48 g/mol, XLogP of 19.25, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171047091 is sourced from PubChem (CID 171047091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).