1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylbenzene-2-id-1-yl]oxy-3H-naphthalen-3-id-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;platinum(2+)

C42H35F3N2OPtS — CID 176623414

IUPAC1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylbenzene-2-id-1-yl]oxy-3H-naphthalen-3-id-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;platinum(2+)
SMILESCc1cc(Oc2[c-]c(-c3nccc4c3sc3cc(CC(C)(C)C(F)(F)F)ccc34)cc3ccccc23)[c-]c(-c2cc(C(C)(C)C)ccn2)c1.[Pt+2]
InChIInChI=1S/C42H35F3N2OS.Pt/c1-25-17-28(35-23-30(13-15-46-35)40(2,3)4)21-31(18-25)48-36-22-29(20-27-9-7-8-10-32(27)36)38-39-34(14-16-47-38)33-12-11-26(19-37(33)49-39)24-41(5,6)42(43,44)45;/h7-20,23H,24H2,1-6H3;/q-2;+2
InChIKeyRYNITMMXBGSSFF-UHFFFAOYSA-N
MW867.89 g/mol
LogP12.46
Rot. Bonds6

About 1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylbenzene-2-id-1-yl]oxy-3H-naphthalen-3-id-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;platinum(2+)

1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylbenzene-2-id-1-yl]oxy-3H-naphthalen-3-id-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;platinum(2+) (PubChem CID 176623414) has the molecular formula C42H35F3N2OPtS and a molecular weight of 867.89 g/mol. Its IUPAC name is 1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylbenzene-2-id-1-yl]oxy-3H-naphthalen-3-id-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;platinum(2+).

Molecular Properties

Compound Name1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylbenzene-2-id-1-yl]oxy-3H-naphthalen-3-id-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;platinum(2+)
PubChem CID176623414
Molecular FormulaC42H35F3N2OPtS
Molecular Weight867.89 g/mol
Exact Mass867.21
IUPAC Name1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylbenzene-2-id-1-yl]oxy-3H-naphthalen-3-id-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;platinum(2+)
SMILESCc1cc(Oc2[c-]c(-c3nccc4c3sc3cc(CC(C)(C)C(F)(F)F)ccc34)cc3ccccc23)[c-]c(-c2cc(C(C)(C)C)ccn2)c1.[Pt+2]
InChIInChI=1S/C42H35F3N2OS.Pt/c1-25-17-28(35-23-30(13-15-46-35)40(2,3)4)21-31(18-25)48-36-22-29(20-27-9-7-8-10-32(27)36)38-39-34(14-16-47-38)33-12-11-26(19-37(33)49-39)24-41(5,6)42(43,44)45;/h7-20,23H,24H2,1-6H3;/q-2;+2
InChIKeyRYNITMMXBGSSFF-UHFFFAOYSA-N
XLogP12.46
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.89
LogP ≤ 512.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylbenzene-2-id-1-yl]oxy-3H-naphthalen-3-id-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;platinum(2+) with MolForge

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Related Compounds

Platinum(2+);15-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
CID 164939696
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(1,1,2,2-tetramethyl-5H-benzo[e][1]benzofuran-5-id-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
CID 165167914
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;8-methyl-1-(1,1,2,2-tetramethyl-5H-benzo[e][1]benzofuran-5-id-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
CID 165168097
[7-[4-(3-isoquinolin-3-ylbenzene-2-id-1-yl)oxy-3H-naphthalen-3-id-2-yl]-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridin-4-yl]-trimethylsilane;platinum(2+)
CID 168129786
[7-[4-(3-isoquinolin-3-ylbenzene-2-id-1-yl)oxy-3H-naphthalen-3-id-2-yl]-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]selenopheno[2,3-c]pyridin-4-yl]-trimethylgermane;platinum(2+)
CID 168129906
6-[3-[3-(4-Tert-butyl-2-pyridinyl)-5-methylbenzene-2-id-1-yl]oxy-5-methylbenzene-2-id-1-yl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-thia-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene;platinum(2+)
CID 169025667
7-[3-Tert-butyl-5-[3-tert-butyl-5-[2-(4-tert-butylphenyl)-4-(trifluoromethyl)thieno[2,3-c]pyridin-7-yl]benzene-6-id-1-yl]oxybenzene-6-id-1-yl]-2-(4-tert-butylphenyl)-4-(trifluoromethyl)thieno[2,3-c]pyridine;platinum(2+)
CID 177073438
15-[3-(3-Pyridin-2-ylphenoxy)phenyl]-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
CID 164939697
1-(1,1,2,2-Tetramethylbenzo[e][1]benzofuran-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
CID 165167915
1-[4-[3-(4-Tert-butyl-2-pyridinyl)-5-methylphenoxy]naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
CID 176623415
2-(4-Tert-butylphenyl)-7-[3-[3-[2-(4-tert-butylphenyl)thieno[2,3-c]pyridin-7-yl]-5-(5-methylthiophen-2-yl)benzene-2-id-1-yl]oxy-5-(5-methylthiophen-2-yl)benzene-2-id-1-yl]thieno[2,3-c]pyridine;platinum(2+)
CID 141642279
2-(2,6-Dimethylphenyl)-7-[3-[3-[2-(2,6-dimethylphenyl)thieno[2,3-c]pyridin-7-yl]-5-phenylbenzene-2-id-1-yl]oxy-5-phenylbenzene-2-id-1-yl]thieno[2,3-c]pyridine;platinum(2+)
CID 141642297

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylbenzene-2-id-1-yl]oxy-3H-naphthalen-3-id-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;platinum(2+)?
The IUPAC name of 1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylbenzene-2-id-1-yl]oxy-3H-naphthalen-3-id-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;platinum(2+) (CID 176623414) is 1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylbenzene-2-id-1-yl]oxy-3H-naphthalen-3-id-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;platinum(2+).
What is the SMILES notation for 1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylbenzene-2-id-1-yl]oxy-3H-naphthalen-3-id-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;platinum(2+)?
The canonical SMILES for 1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylbenzene-2-id-1-yl]oxy-3H-naphthalen-3-id-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;platinum(2+) is Cc1cc(Oc2[c-]c(-c3nccc4c3sc3cc(CC(C)(C)C(F)(F)F)ccc34)cc3ccccc23)[c-]c(-c2cc(C(C)(C)C)ccn2)c1.[Pt+2].
What is the InChIKey of 1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylbenzene-2-id-1-yl]oxy-3H-naphthalen-3-id-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;platinum(2+)?
The InChIKey is RYNITMMXBGSSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35F3N2OS.Pt/c1-25-17-28(35-23-30(13-15-46-35)40(2,3)4)21-31(18-25)48-36-22-29(20-27-9-7-8-10-32(27)36)38-39-34(14-16-47-38)33-12-11-26(19-37(33)49-39)24-41(5,6)42(43,44)45;/h7-20,23H,24H2,1-6H3;/q-2;+2.
What are the key properties of 1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylbenzene-2-id-1-yl]oxy-3H-naphthalen-3-id-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;platinum(2+)?
1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylbenzene-2-id-1-yl]oxy-3H-naphthalen-3-id-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;platinum(2+) has a molecular weight of 867.89 g/mol, XLogP of 12.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylbenzene-2-id-1-yl]oxy-3H-naphthalen-3-id-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;platinum(2+) is sourced from PubChem (CID 176623414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).