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+)

C₄₆H₃₅N₃PtS — CID 165168048

About 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+)

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+) (PubChem CID 165168048) has the molecular formula C₄₆H₃₅N₃PtS and a molecular weight of 856.95 g/mol. Its IUPAC name is 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+).

Molecular Properties

• Compound Name: 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+)
• PubChem CID: 165168048
• Molecular Formula: C₄₆H₃₅N₃PtS
• Molecular Weight: 856.95 g/mol
• Exact Mass: 856.22
• IUPAC Name: 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+)
• SMILES: Cc1cc2c(s1)c(-c1cc(-c3ccc(CC(C)(C)C)cc3)ccn1)[c-]c1c(-c3[c-]c4c(cc3)c3ccccc3n4-c3ccccn3)cccc12.[Pt+2]
• InChI: InChI=1S/C46H35N3S.Pt/c1-29-24-39-35-12-9-11-34(33-19-20-37-36-10-5-6-13-42(36)49(43(37)26-33)44-14-7-8-22-48-44)38(35)27-40(45(39)50-29)41-25-32(21-23-47-41)31-17-15-30(16-18-31)28-46(2,3)4;/h5-25H,28H2,1-4H3;/q-2;+2
• InChIKey: GMFLCRZYKWDGIP-UHFFFAOYSA-N
• XLogP: 12.44
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.95
LogP ≤ 5	12.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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+)?

The IUPAC name of 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) is 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+).

What is the SMILES notation for 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+)?

The canonical SMILES for 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+) is Cc1cc2c(s1)c(-c1cc(-c3ccc(CC(C)(C)C)cc3)ccn1)[c-]c1c(-c3[c-]c4c(cc3)c3ccccc3n4-c3ccccn3)cccc12.[Pt+2].

What is the InChIKey of 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+)?

The InChIKey is GMFLCRZYKWDGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35N3S.Pt/c1-29-24-39-35-12-9-11-34(33-19-20-37-36-10-5-6-13-42(36)49(43(37)26-33)44-14-7-8-22-48-44)38(35)27-40(45(39)50-29)41-25-32(21-23-47-41)31-17-15-30(16-18-31)28-46(2,3)4;/h5-25H,28H2,1-4H3;/q-2;+2.

What are the key properties of 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+)?

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+) has a molecular weight of 856.95 g/mol, XLogP of 12.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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+) is sourced from PubChem (CID 165168048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 165168048 — identifiers, structure, computed properties (public domain)

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