CID 171047633

C80H66N4OPt-2 — CID 171047633

IUPAC—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-c2ccccc2-c2cc(-c4c([2H])c([2H])c5c(c4[2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C5(C([2H])([2H])[2H])C([2H])([2H])[2H])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/C80H66N4O.Pt/c1-50-21-17-22-51(2)74(50)66-33-20-32-65-64-31-19-30-59(52-23-11-10-12-24-52)75(64)63-29-14-13-27-60(63)67-43-54(53-35-38-68-69(44-53)80(8,9)41-40-79(68,6)7)45-72-77(67)83(76(65)66)49-82(72)56-25-18-26-57(47-56)85-58-36-37-62-61-28-15-16-34-70(61)84(71(62)48-58)73-46-55(39-42-81-73)78(3,4)5;/h10-39,42-46H,40-41H2,1-9H3;/q-2;/i1D3,2D3,6D3,7D3,8D3,9D3,10D,11D,12D,23D,24D,35D,38D,40D2,41D2,44D;
InChIKeyJYBQHQZRWTVBKO-ZWCQGGCVSA-N
MW1324.70 g/mol
LogP20.17
Rot. Bonds13

About CID 171047633

CID 171047633 (PubChem CID 171047633) has the molecular formula C80H66N4OPt-2 and a molecular weight of 1324.70 g/mol.

Molecular Properties

Compound NameCID 171047633
PubChem CID171047633
Molecular FormulaC80H66N4OPt-2
Molecular Weight1324.70 g/mol
Exact Mass1323.68
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-c2ccccc2-c2cc(-c4c([2H])c([2H])c5c(c4[2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C5(C([2H])([2H])[2H])C([2H])([2H])[2H])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/C80H66N4O.Pt/c1-50-21-17-22-51(2)74(50)66-33-20-32-65-64-31-19-30-59(52-23-11-10-12-24-52)75(64)63-29-14-13-27-60(63)67-43-54(53-35-38-68-69(44-53)80(8,9)41-40-79(68,6)7)45-72-77(67)83(76(65)66)49-82(72)56-25-18-26-57(47-56)85-58-36-37-62-61-28-15-16-34-70(61)84(71(62)48-58)73-46-55(39-42-81-73)78(3,4)5;/h10-39,42-46H,40-41H2,1-9H3;/q-2;/i1D3,2D3,6D3,7D3,8D3,9D3,10D,11D,12D,23D,24D,35D,38D,40D2,41D2,44D;
InChIKeyJYBQHQZRWTVBKO-ZWCQGGCVSA-N
XLogP20.17
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001324.70
LogP ≤ 520.17
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 171047729
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CID 171047289
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CID 171047923
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CID 171047719
CID 171047719
CID 171046468
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CID 171048025
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2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 171428495
CID 171046897
CID 171046897

Frequently Asked Questions

What is the IUPAC name of CID 171047633?
The IUPAC name of CID 171047633 (CID 171047633) is not available.
What is the SMILES notation for CID 171047633?
The canonical SMILES for CID 171047633 is [2H]c1c([2H])c([2H])c(-c2cccc3c2-c2ccccc2-c2cc(-c4c([2H])c([2H])c5c(c4[2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C5(C([2H])([2H])[2H])C([2H])([2H])[2H])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 171047633?
The InChIKey is JYBQHQZRWTVBKO-ZWCQGGCVSA-N. The full InChI is InChI=1S/C80H66N4O.Pt/c1-50-21-17-22-51(2)74(50)66-33-20-32-65-64-31-19-30-59(52-23-11-10-12-24-52)75(64)63-29-14-13-27-60(63)67-43-54(53-35-38-68-69(44-53)80(8,9)41-40-79(68,6)7)45-72-77(67)83(76(65)66)49-82(72)56-25-18-26-57(47-56)85-58-36-37-62-61-28-15-16-34-70(61)84(71(62)48-58)73-46-55(39-42-81-73)78(3,4)5;/h10-39,42-46H,40-41H2,1-9H3;/q-2;/i1D3,2D3,6D3,7D3,8D3,9D3,10D,11D,12D,23D,24D,35D,38D,40D2,41D2,44D;.
What are the key properties of CID 171047633?
CID 171047633 has a molecular weight of 1324.70 g/mol, XLogP of 20.17, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171047633 is sourced from PubChem (CID 171047633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).