4-[4-(2,2-dimethylpropyl)phenyl]-2-(2-methyl-5H-benzo[e][1]benzothiol-5-id-4-yl)-6-[9-(6-phenyl-2-pyridinyl)fluoren-9-yl]pyridine;platinum(2+)

C53H40N2PtS — CID 165168072

IUPAC4-[4-(2,2-dimethylpropyl)phenyl]-2-(2-methyl-5H-benzo[e][1]benzothiol-5-id-4-yl)-6-[9-(6-phenyl-2-pyridinyl)fluoren-9-yl]pyridine;platinum(2+)
SMILESCc1cc2c(s1)c(-c1cc(-c3ccc(CC(C)(C)C)cc3)cc(C3(c4cccc(-c5[c-]cccc5)n4)c4ccccc4-c4ccccc43)n1)[c-]c1ccccc12.[Pt+2]
InChIInChI=1S/C53H40N2S.Pt/c1-34-29-43-40-18-9-8-17-38(40)30-44(51(43)56-34)48-31-39(36-27-25-35(26-28-36)33-52(2,3)4)32-50(55-48)53(49-24-14-23-47(54-49)37-15-6-5-7-16-37)45-21-12-10-19-41(45)42-20-11-13-22-46(42)53;/h5-15,17-29,31-32H,33H2,1-4H3;/q-2;+2
InChIKeyFVIOEOSSQLYTGV-UHFFFAOYSA-N
MW932.06 g/mol
LogP13.70
Rot. Bonds6

About 4-[4-(2,2-dimethylpropyl)phenyl]-2-(2-methyl-5H-benzo[e][1]benzothiol-5-id-4-yl)-6-[9-(6-phenyl-2-pyridinyl)fluoren-9-yl]pyridine;platinum(2+)

4-[4-(2,2-dimethylpropyl)phenyl]-2-(2-methyl-5H-benzo[e][1]benzothiol-5-id-4-yl)-6-[9-(6-phenyl-2-pyridinyl)fluoren-9-yl]pyridine;platinum(2+) (PubChem CID 165168072) has the molecular formula C53H40N2PtS and a molecular weight of 932.06 g/mol. Its IUPAC name is 4-[4-(2,2-dimethylpropyl)phenyl]-2-(2-methyl-5H-benzo[e][1]benzothiol-5-id-4-yl)-6-[9-(6-phenyl-2-pyridinyl)fluoren-9-yl]pyridine;platinum(2+).

Molecular Properties

Compound Name4-[4-(2,2-dimethylpropyl)phenyl]-2-(2-methyl-5H-benzo[e][1]benzothiol-5-id-4-yl)-6-[9-(6-phenyl-2-pyridinyl)fluoren-9-yl]pyridine;platinum(2+)
PubChem CID165168072
Molecular FormulaC53H40N2PtS
Molecular Weight932.06 g/mol
Exact Mass931.26
IUPAC Name4-[4-(2,2-dimethylpropyl)phenyl]-2-(2-methyl-5H-benzo[e][1]benzothiol-5-id-4-yl)-6-[9-(6-phenyl-2-pyridinyl)fluoren-9-yl]pyridine;platinum(2+)
SMILESCc1cc2c(s1)c(-c1cc(-c3ccc(CC(C)(C)C)cc3)cc(C3(c4cccc(-c5[c-]cccc5)n4)c4ccccc4-c4ccccc43)n1)[c-]c1ccccc12.[Pt+2]
InChIInChI=1S/C53H40N2S.Pt/c1-34-29-43-40-18-9-8-17-38(40)30-44(51(43)56-34)48-31-39(36-27-25-35(26-28-36)33-52(2,3)4)32-50(55-48)53(49-24-14-23-47(54-49)37-15-6-5-7-16-37)45-21-12-10-19-41(45)42-20-11-13-22-46(42)53;/h5-15,17-29,31-32H,33H2,1-4H3;/q-2;+2
InChIKeyFVIOEOSSQLYTGV-UHFFFAOYSA-N
XLogP13.70
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.06
LogP ≤ 513.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8,9-ditert-butyl-6-[6-[9-[4-(2,6-diphenyl-4-pyridinyl)-6-phenyl-2-pyridinyl]fluoren-9-yl]-2-pyridinyl]-5H-thieno[3,2-f]quinoxalin-5-ide;platinum(2+)
CID 165167985
2-[2,7-diphenyl-9-(6-phenyl-2-pyridinyl)thioxanthen-9-yl]-6-phenylpyridine;platinum(2+)
CID 140824206
2-[4-[4-[4-(2,2-dimethylpropyl)phenyl]-2-pyridinyl]-2-methyl-5H-benzo[e][1]benzothiol-5-id-6-yl]-9-pyridin-2-yl-1H-carbazol-1-ide;platinum(2+)
CID 165168048
4-(2,2-dimethylpropyl)-2-(2-methyl-8-naphthalen-1-yl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 171436009
2-[2,7-dimethyl-9-(6-phenyl-2-pyridinyl)xanthen-9-yl]-6-phenylpyridine;platinum(2+)
CID 140824186
9-[4-[4-[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]phenyl]phenyl]-3,6-bis(2,2-dimethylpropyl)carbazole;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;bis(iridium(3+));methane;hexakis(2-phenylpyridine)
CID 162159905
2-(3-tert-butylbenzene-6-id-1-yl)-6-[9-[6-(3-tert-butylbenzene-6-id-1-yl)-2-pyridinyl]fluoren-9-yl]pyridine;2-(3,4-dimethylbenzene-6-id-1-yl)-6-[9-[6-(3,4-dimethylbenzene-6-id-1-yl)-2-pyridinyl]fluoren-9-yl]pyridine;platinum;bis(platinum(2+));2-pyridin-2-yl-6-[9-(6-pyridin-2-yl-2-pyridinyl)fluoren-9-yl]pyridine
CID 158029976
2-(2,4-difluorobenzene-6-id-1-yl)-6-[2-[6-(2,4-difluorobenzene-6-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine;2-phenyl-6-[2-(6-phenyl-2-pyridinyl)propan-2-yl]pyridine;tetrakis(platinum(2+));2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-6-[9-[6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-2-pyridinyl]fluoren-9-yl]pyridine;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-6-[2-[6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-2-pyridinyl]propan-2-yl]pyridine
CID 162259750
2-[3-[4-(2,2-dimethylpropyl)phenyl]benzene-6-id-1-yl]pyridine;tetrakis(iridium);2-[3-(4-methylphenyl)benzene-6-id-1-yl]pyridine;bis(2-[3-[4-(2-methylpropyl)phenyl]benzene-6-id-1-yl]pyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;tris(2-phenylpyridine)
CID 160708455
iridium;(9R)-9-phenyl-9-(6-phenyl-2-pyridinyl)indeno[2,1-b]pyridine;pyridine-2-carboxylic acid
CID 170514326
3-[10,10-dimethyl-9-(1-phenylisoquinolin-3-yl)anthracen-9-yl]-1-phenylisoquinoline;platinum(2+)
CID 140824228
4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine
CID 168829280

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2-dimethylpropyl)phenyl]-2-(2-methyl-5H-benzo[e][1]benzothiol-5-id-4-yl)-6-[9-(6-phenyl-2-pyridinyl)fluoren-9-yl]pyridine;platinum(2+)?
The IUPAC name of 4-[4-(2,2-dimethylpropyl)phenyl]-2-(2-methyl-5H-benzo[e][1]benzothiol-5-id-4-yl)-6-[9-(6-phenyl-2-pyridinyl)fluoren-9-yl]pyridine;platinum(2+) (CID 165168072) is 4-[4-(2,2-dimethylpropyl)phenyl]-2-(2-methyl-5H-benzo[e][1]benzothiol-5-id-4-yl)-6-[9-(6-phenyl-2-pyridinyl)fluoren-9-yl]pyridine;platinum(2+).
What is the SMILES notation for 4-[4-(2,2-dimethylpropyl)phenyl]-2-(2-methyl-5H-benzo[e][1]benzothiol-5-id-4-yl)-6-[9-(6-phenyl-2-pyridinyl)fluoren-9-yl]pyridine;platinum(2+)?
The canonical SMILES for 4-[4-(2,2-dimethylpropyl)phenyl]-2-(2-methyl-5H-benzo[e][1]benzothiol-5-id-4-yl)-6-[9-(6-phenyl-2-pyridinyl)fluoren-9-yl]pyridine;platinum(2+) is Cc1cc2c(s1)c(-c1cc(-c3ccc(CC(C)(C)C)cc3)cc(C3(c4cccc(-c5[c-]cccc5)n4)c4ccccc4-c4ccccc43)n1)[c-]c1ccccc12.[Pt+2].
What is the InChIKey of 4-[4-(2,2-dimethylpropyl)phenyl]-2-(2-methyl-5H-benzo[e][1]benzothiol-5-id-4-yl)-6-[9-(6-phenyl-2-pyridinyl)fluoren-9-yl]pyridine;platinum(2+)?
The InChIKey is FVIOEOSSQLYTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H40N2S.Pt/c1-34-29-43-40-18-9-8-17-38(40)30-44(51(43)56-34)48-31-39(36-27-25-35(26-28-36)33-52(2,3)4)32-50(55-48)53(49-24-14-23-47(54-49)37-15-6-5-7-16-37)45-21-12-10-19-41(45)42-20-11-13-22-46(42)53;/h5-15,17-29,31-32H,33H2,1-4H3;/q-2;+2.
What are the key properties of 4-[4-(2,2-dimethylpropyl)phenyl]-2-(2-methyl-5H-benzo[e][1]benzothiol-5-id-4-yl)-6-[9-(6-phenyl-2-pyridinyl)fluoren-9-yl]pyridine;platinum(2+)?
4-[4-(2,2-dimethylpropyl)phenyl]-2-(2-methyl-5H-benzo[e][1]benzothiol-5-id-4-yl)-6-[9-(6-phenyl-2-pyridinyl)fluoren-9-yl]pyridine;platinum(2+) has a molecular weight of 932.06 g/mol, XLogP of 13.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2-dimethylpropyl)phenyl]-2-(2-methyl-5H-benzo[e][1]benzothiol-5-id-4-yl)-6-[9-(6-phenyl-2-pyridinyl)fluoren-9-yl]pyridine;platinum(2+) is sourced from PubChem (CID 165168072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).