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

C59H44N4OPt-2 — CID 176585808

IUPAC9-(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
SMILES[2H]c1c([2H])c([2H])c(-c2ccccc2-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3cccc(-c4ccccc4-c4ccccc4C([2H])([2H])[2H])c32)c([2H])c1[2H].[Pt]
InChIInChI=1S/C59H44N4O.Pt/c1-40-18-8-9-23-46(40)48-25-10-11-26-49(48)52-28-17-31-55-58(52)62(53-29-14-12-24-47(53)41-19-6-5-7-20-41)39-61(55)43-21-16-22-44(37-43)64-45-32-33-51-50-27-13-15-30-54(50)63(56(51)38-45)57-36-42(34-35-60-57)59(2,3)4;/h5-36H,1-4H3;/q-2;/i1D3,5D,6D,7D,19D,20D;
InChIKeyUFCOZWZIMVRUQM-ZBTKXAEWSA-N
MW1028.15 g/mol
LogP14.20
Rot. Bonds9

About 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

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 (PubChem CID 176585808) has the molecular formula C59H44N4OPt-2 and a molecular weight of 1028.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-(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
PubChem CID176585808
Molecular FormulaC59H44N4OPt-2
Molecular Weight1028.15 g/mol
Exact Mass1027.37
IUPAC Name9-(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
SMILES[2H]c1c([2H])c([2H])c(-c2ccccc2-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3cccc(-c4ccccc4-c4ccccc4C([2H])([2H])[2H])c32)c([2H])c1[2H].[Pt]
InChIInChI=1S/C59H44N4O.Pt/c1-40-18-8-9-23-46(40)48-25-10-11-26-49(48)52-28-17-31-55-58(52)62(53-29-14-12-24-47(53)41-19-6-5-7-20-41)39-61(55)43-21-16-22-44(37-43)64-45-32-33-51-50-27-13-15-30-54(50)63(56(51)38-45)57-36-42(34-35-60-57)59(2,3)4;/h5-36H,1-4H3;/q-2;/i1D3,5D,6D,7D,19D,20D;
InChIKeyUFCOZWZIMVRUQM-ZBTKXAEWSA-N
XLogP14.20
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001028.15
LogP ≤ 514.20
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

CID 168782278
CID 168782278
CID 171047665
CID 171047665
CID 171047729
CID 171047729
CID 164734020
CID 164734020
CID 171047091
CID 171047091
CID 171046530
CID 171046530
CID 169019221
CID 169019221
CID 171046482
CID 171046482
CID 171047225
CID 171047225
CID 168782383
CID 168782383
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)tetraphenylen-1-yl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 176596471
CID 164734067
CID 164734067

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c(-c2ccccc2-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3cccc(-c4ccccc4-c4ccccc4C([2H])([2H])[2H])c32)c([2H])c1[2H].[Pt].
What is the InChIKey of 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?
The InChIKey is UFCOZWZIMVRUQM-ZBTKXAEWSA-N. The full InChI is InChI=1S/C59H44N4O.Pt/c1-40-18-8-9-23-46(40)48-25-10-11-26-49(48)52-28-17-31-55-58(52)62(53-29-14-12-24-47(53)41-19-6-5-7-20-41)39-61(55)43-21-16-22-44(37-43)64-45-32-33-51-50-27-13-15-30-54(50)63(56(51)38-45)57-36-42(34-35-60-57)59(2,3)4;/h5-36H,1-4H3;/q-2;/i1D3,5D,6D,7D,19D,20D;.
What are the key properties of 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?
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 has a molecular weight of 1028.15 g/mol, XLogP of 14.20, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176585808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).