platinum(2+);1-(2,4,6-trimethylphenyl)-2-[4-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-3H-dibenzothiophen-3-id-2-yl]benzimidazole

C46H36N4OPtS — CID 176782490

IUPACplatinum(2+);1-(2,4,6-trimethylphenyl)-2-[4-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-3H-dibenzothiophen-3-id-2-yl]benzimidazole
SMILESCc1cc(C)c(-c2ccn(-c3[c-]c(Oc4[c-]c(-c5nc6ccccc6n5-c5c(C)cc(C)cc5C)cc5c4sc4ccccc45)ccc3)n2)c(C)c1.[Pt+2]
InChIInChI=1S/C46H36N4OS.Pt/c1-27-20-29(3)43(30(4)21-27)39-18-19-49(48-39)34-12-11-13-35(26-34)51-41-25-33(24-37-36-14-7-10-17-42(36)52-45(37)41)46-47-38-15-8-9-16-40(38)50(46)44-31(5)22-28(2)23-32(44)6;/h7-24H,1-6H3;/q-2;+2
InChIKeyYCJIAGMAWOSJFR-UHFFFAOYSA-N
MW887.97 g/mol
LogP12.15
Rot. Bonds6

About platinum(2+);1-(2,4,6-trimethylphenyl)-2-[4-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-3H-dibenzothiophen-3-id-2-yl]benzimidazole

platinum(2+);1-(2,4,6-trimethylphenyl)-2-[4-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-3H-dibenzothiophen-3-id-2-yl]benzimidazole (PubChem CID 176782490) has the molecular formula C46H36N4OPtS and a molecular weight of 887.97 g/mol. Its IUPAC name is platinum(2+);1-(2,4,6-trimethylphenyl)-2-[4-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-3H-dibenzothiophen-3-id-2-yl]benzimidazole.

Molecular Properties

Compound Nameplatinum(2+);1-(2,4,6-trimethylphenyl)-2-[4-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-3H-dibenzothiophen-3-id-2-yl]benzimidazole
PubChem CID176782490
Molecular FormulaC46H36N4OPtS
Molecular Weight887.97 g/mol
Exact Mass887.23
IUPAC Nameplatinum(2+);1-(2,4,6-trimethylphenyl)-2-[4-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-3H-dibenzothiophen-3-id-2-yl]benzimidazole
SMILESCc1cc(C)c(-c2ccn(-c3[c-]c(Oc4[c-]c(-c5nc6ccccc6n5-c5c(C)cc(C)cc5C)cc5c4sc4ccccc45)ccc3)n2)c(C)c1.[Pt+2]
InChIInChI=1S/C46H36N4OS.Pt/c1-27-20-29(3)43(30(4)21-27)39-18-19-49(48-39)34-12-11-13-35(26-34)51-41-25-33(24-37-36-14-7-10-17-42(36)52-45(37)41)46-47-38-15-8-9-16-40(38)50(46)44-31(5)22-28(2)23-32(44)6;/h7-24H,1-6H3;/q-2;+2
InChIKeyYCJIAGMAWOSJFR-UHFFFAOYSA-N
XLogP12.15
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.97
LogP ≤ 512.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-(3,6-dihydro-2H-1-benzofuran-6-id-7-yl)-3-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydroindazole;1-(3,6-dihydro-2H-1-benzothiophen-6-id-7-yl)-5-(2,4,6-trimethylphenyl)pyrazole;2,3-dimethyl-7-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-3,6-dihydro-2H-furo[3,2-b]pyridin-6-ide;1-(2,3-diphenyl-3,6-dihydro-2H-1-benzothiophen-6-id-7-yl)-5-phenylpyrazole;pentakis(iridium);3-[7-[1-(2-methylphenyl)imidazol-2-yl]-6H-1-benzothiophen-6-id-2-yl]pyridine
CID 157492878
2-(2H-1-benzofuran-2-id-3-yl)-1-methyl-4-(3-methylphenyl)imidazole;1-[1-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]benzimidazole;3-(3,5-dimethylpyrazol-1-yl)-1-(2-methylphenyl)-2H-indol-2-ide;4-(3,4-dimethylthiophen-2-yl)-1-phenyl-2-phenylimidazole;4-(2,4-dimethylthiophen-3-yl)-2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;pentakis(iridium);3-(2-methylphenyl)-1-(5,6,7,8-tetrahydro-3H-naphthalen-3-id-2-yl)pyrazole
CID 158339125
CID 162487117
CID 162487117
CID 162487189
CID 162487189
CID 162487233
CID 162487233
9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]-2-[[2-(3-phenyl-2H-benzimidazol-2-id-1-yl)-3H-dibenzothiophen-3-id-4-yl]oxy]-1H-carbazol-1-ide;platinum
CID 162696255
9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]-2-[[3-(3-phenyl-2H-benzimidazol-2-id-1-yl)-2H-dibenzothiophen-2-id-1-yl]oxy]-1H-carbazol-1-ide;platinum
CID 162696317
1-dibenzothiophen-3-yl-2-[4-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-3H-dibenzothiophen-3-id-2-yl]benzimidazole;platinum
CID 176781787
CID 176782168
CID 176782168
CID 176782228
CID 176782228
9-phenyl-3-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-1-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-2H-carbazol-2-ide;platinum(2+)
CID 176782265
CID 176782667
CID 176782667

Frequently Asked Questions

What is the IUPAC name of platinum(2+);1-(2,4,6-trimethylphenyl)-2-[4-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-3H-dibenzothiophen-3-id-2-yl]benzimidazole?
The IUPAC name of platinum(2+);1-(2,4,6-trimethylphenyl)-2-[4-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-3H-dibenzothiophen-3-id-2-yl]benzimidazole (CID 176782490) is platinum(2+);1-(2,4,6-trimethylphenyl)-2-[4-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-3H-dibenzothiophen-3-id-2-yl]benzimidazole.
What is the SMILES notation for platinum(2+);1-(2,4,6-trimethylphenyl)-2-[4-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-3H-dibenzothiophen-3-id-2-yl]benzimidazole?
The canonical SMILES for platinum(2+);1-(2,4,6-trimethylphenyl)-2-[4-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-3H-dibenzothiophen-3-id-2-yl]benzimidazole is Cc1cc(C)c(-c2ccn(-c3[c-]c(Oc4[c-]c(-c5nc6ccccc6n5-c5c(C)cc(C)cc5C)cc5c4sc4ccccc45)ccc3)n2)c(C)c1.[Pt+2].
What is the InChIKey of platinum(2+);1-(2,4,6-trimethylphenyl)-2-[4-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-3H-dibenzothiophen-3-id-2-yl]benzimidazole?
The InChIKey is YCJIAGMAWOSJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36N4OS.Pt/c1-27-20-29(3)43(30(4)21-27)39-18-19-49(48-39)34-12-11-13-35(26-34)51-41-25-33(24-37-36-14-7-10-17-42(36)52-45(37)41)46-47-38-15-8-9-16-40(38)50(46)44-31(5)22-28(2)23-32(44)6;/h7-24H,1-6H3;/q-2;+2.
What are the key properties of platinum(2+);1-(2,4,6-trimethylphenyl)-2-[4-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-3H-dibenzothiophen-3-id-2-yl]benzimidazole?
platinum(2+);1-(2,4,6-trimethylphenyl)-2-[4-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-3H-dibenzothiophen-3-id-2-yl]benzimidazole has a molecular weight of 887.97 g/mol, XLogP of 12.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for platinum(2+);1-(2,4,6-trimethylphenyl)-2-[4-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-3H-dibenzothiophen-3-id-2-yl]benzimidazole is sourced from PubChem (CID 176782490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).