2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-6-tert-butyl-9-(4-ethyl-2-pyridinyl)-1H-carbazol-1-ide;platinum

C55H44N4OPt-2 — CID 171609006

IUPAC2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-6-tert-butyl-9-(4-ethyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4cc(C(C)(C)C)ccc4n5-c4cc(CC)ccn4)ccc3)c3cccc(C)c32)c([2H])c1[2H].[Pt]
InChIInChI=1S/C55H44N4O.Pt/c1-6-38-30-31-56-52(32-38)59-49-29-26-41(55(3,4)5)33-48(49)47-28-27-44(35-51(47)59)60-43-22-14-21-42(34-43)57-36-58(53-37(2)16-13-25-50(53)57)54-45(39-17-9-7-10-18-39)23-15-24-46(54)40-19-11-8-12-20-40;/h7-33H,6H2,1-5H3;/q-2;/i7D,8D,9D,10D,11D,12D,17D,18D,19D,20D;
InChIKeyJBSWBWMEEAFWST-UTZUWJBHSA-N
MW982.12 g/mol
LogP13.09
Rot. Bonds8

About 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-6-tert-butyl-9-(4-ethyl-2-pyridinyl)-1H-carbazol-1-ide;platinum

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-6-tert-butyl-9-(4-ethyl-2-pyridinyl)-1H-carbazol-1-ide;platinum (PubChem CID 171609006) has the molecular formula C55H44N4OPt-2 and a molecular weight of 982.12 g/mol. Its IUPAC name is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-6-tert-butyl-9-(4-ethyl-2-pyridinyl)-1H-carbazol-1-ide;platinum.

Molecular Properties

Compound Name2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-6-tert-butyl-9-(4-ethyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
PubChem CID171609006
Molecular FormulaC55H44N4OPt-2
Molecular Weight982.12 g/mol
Exact Mass981.38
IUPAC Name2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-6-tert-butyl-9-(4-ethyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4cc(C(C)(C)C)ccc4n5-c4cc(CC)ccn4)ccc3)c3cccc(C)c32)c([2H])c1[2H].[Pt]
InChIInChI=1S/C55H44N4O.Pt/c1-6-38-30-31-56-52(32-38)59-49-29-26-41(55(3,4)5)33-48(49)47-28-27-44(35-51(47)59)60-43-22-14-21-42(34-43)57-36-58(53-37(2)16-13-25-50(53)57)54-45(39-17-9-7-10-18-39)23-15-24-46(54)40-19-11-8-12-20-40;/h7-33H,6H2,1-5H3;/q-2;/i7D,8D,9D,10D,11D,12D,17D,18D,19D,20D;
InChIKeyJBSWBWMEEAFWST-UTZUWJBHSA-N
XLogP13.09
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500982.12
LogP ≤ 513.09
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

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-ethyl-2-pyridinyl)-6-phenyl-1H-carbazol-1-ide;platinum
CID 171609192
6-tert-butyl-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 171609096
2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 171609156
2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-ethyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 171610468
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-(2,2-dimethylpropyl)-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 171610780
2-[3-[5-tert-butyl-3-[2-tert-butyl-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 171439239
CID 168782383
CID 168782383
CID 169019221
CID 169019221
CID 171047665
CID 171047665
CID 171047729
CID 171047729
2-[5-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-2,3,4-trideuteriobenzene-6-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 162468741
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-(3,5-diphenylphenyl)-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 165161442

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-6-tert-butyl-9-(4-ethyl-2-pyridinyl)-1H-carbazol-1-ide;platinum?
The IUPAC name of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-6-tert-butyl-9-(4-ethyl-2-pyridinyl)-1H-carbazol-1-ide;platinum (CID 171609006) is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-6-tert-butyl-9-(4-ethyl-2-pyridinyl)-1H-carbazol-1-ide;platinum.
What is the SMILES notation for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-6-tert-butyl-9-(4-ethyl-2-pyridinyl)-1H-carbazol-1-ide;platinum?
The canonical SMILES for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-6-tert-butyl-9-(4-ethyl-2-pyridinyl)-1H-carbazol-1-ide;platinum is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4cc(C(C)(C)C)ccc4n5-c4cc(CC)ccn4)ccc3)c3cccc(C)c32)c([2H])c1[2H].[Pt].
What is the InChIKey of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-6-tert-butyl-9-(4-ethyl-2-pyridinyl)-1H-carbazol-1-ide;platinum?
The InChIKey is JBSWBWMEEAFWST-UTZUWJBHSA-N. The full InChI is InChI=1S/C55H44N4O.Pt/c1-6-38-30-31-56-52(32-38)59-49-29-26-41(55(3,4)5)33-48(49)47-28-27-44(35-51(47)59)60-43-22-14-21-42(34-43)57-36-58(53-37(2)16-13-25-50(53)57)54-45(39-17-9-7-10-18-39)23-15-24-46(54)40-19-11-8-12-20-40;/h7-33H,6H2,1-5H3;/q-2;/i7D,8D,9D,10D,11D,12D,17D,18D,19D,20D;.
What are the key properties of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-6-tert-butyl-9-(4-ethyl-2-pyridinyl)-1H-carbazol-1-ide;platinum?
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-6-tert-butyl-9-(4-ethyl-2-pyridinyl)-1H-carbazol-1-ide;platinum has a molecular weight of 982.12 g/mol, XLogP of 13.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-6-tert-butyl-9-(4-ethyl-2-pyridinyl)-1H-carbazol-1-ide;platinum is sourced from PubChem (CID 171609006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).