[1-[3-[5-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]spiro[4H-indeno[2,1-b]carbazol-4-ide-7,9'-thioxanthene]-3-yl]oxybenzene-2-id-1-yl]-3-(trideuteriomethyl)benzimidazol-2-ylidene]platinum

C61H44N4OPtS-2 — CID 177099223

About [1-[3-[5-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]spiro[4H-indeno[2,1-b]carbazol-4-ide-7,9'-thioxanthene]-3-yl]oxybenzene-2-id-1-yl]-3-(trideuteriomethyl)benzimidazol-2-ylidene]platinum

[1-[3-[5-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]spiro[4H-indeno[2,1-b]carbazol-4-ide-7,9'-thioxanthene]-3-yl]oxybenzene-2-id-1-yl]-3-(trideuteriomethyl)benzimidazol-2-ylidene]platinum (PubChem CID 177099223) has the molecular formula C61H44N4OPtS-2 and a molecular weight of 1082.23 g/mol. Its IUPAC name is [1-[3-[5-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]spiro[4H-indeno[2,1-b]carbazol-4-ide-7,9'-thioxanthene]-3-yl]oxybenzene-2-id-1-yl]-3-(trideuteriomethyl)benzimidazol-2-ylidene]platinum.

Molecular Properties

• Compound Name: [1-[3-[5-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]spiro[4H-indeno[2,1-b]carbazol-4-ide-7,9'-thioxanthene]-3-yl]oxybenzene-2-id-1-yl]-3-(trideuteriomethyl)benzimidazol-2-ylidene]platinum
• PubChem CID: 177099223
• Molecular Formula: C61H44N4OPtS-2
• Molecular Weight: 1082.23 g/mol
• Exact Mass: 1081.33
• IUPAC Name: [1-[3-[5-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]spiro[4H-indeno[2,1-b]carbazol-4-ide-7,9'-thioxanthene]-3-yl]oxybenzene-2-id-1-yl]-3-(trideuteriomethyl)benzimidazol-2-ylidene]platinum
• SMILES: [2H]C([2H])([2H])c1cc(-n2c3[c-]c(Oc4[c-]c(-n5c(=[Pt])n(C([2H])([2H])[2H])c6ccccc65)ccc4)ccc3c3cc4c(cc32)C2(c3ccccc3Sc3ccccc32)c2ccccc2-4)ncc1-c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C61H44N4OS.Pt/c1-38-31-59(62-36-48(38)39-25-27-40(28-26-39)60(2,3)4)65-55-33-43(66-42-16-14-15-41(32-42)64-37-63(5)53-21-10-11-22-54(53)64)29-30-45(55)47-34-46-44-17-6-7-18-49(44)61(52(46)35-56(47)65)50-19-8-12-23-57(50)67-58-24-13-9-20-51(58)61;/h6-31,34-36H,1-5H3;/q-2;/i1D3,5D3
• InChIKey: GEVXYJRNKMLLSQ-OBEDIBNTSA-N
• XLogP: 15.03
• TPSA: 36.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1082.23
LogP ≤ 5	15.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3-[5-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]spiro[4H-indeno[2,1-b]carbazol-4-ide-7,9'-thioxanthene]-3-yl]oxybenzene-2-id-1-yl]-3-(trideuteriomethyl)benzimidazol-2-ylidene]platinum?

The IUPAC name of [1-[3-[5-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]spiro[4H-indeno[2,1-b]carbazol-4-ide-7,9'-thioxanthene]-3-yl]oxybenzene-2-id-1-yl]-3-(trideuteriomethyl)benzimidazol-2-ylidene]platinum (CID 177099223) is [1-[3-[5-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]spiro[4H-indeno[2,1-b]carbazol-4-ide-7,9'-thioxanthene]-3-yl]oxybenzene-2-id-1-yl]-3-(trideuteriomethyl)benzimidazol-2-ylidene]platinum.

What is the SMILES notation for [1-[3-[5-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]spiro[4H-indeno[2,1-b]carbazol-4-ide-7,9'-thioxanthene]-3-yl]oxybenzene-2-id-1-yl]-3-(trideuteriomethyl)benzimidazol-2-ylidene]platinum?

The canonical SMILES for [1-[3-[5-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]spiro[4H-indeno[2,1-b]carbazol-4-ide-7,9'-thioxanthene]-3-yl]oxybenzene-2-id-1-yl]-3-(trideuteriomethyl)benzimidazol-2-ylidene]platinum is [2H]C([2H])([2H])c1cc(-n2c3[c-]c(Oc4[c-]c(-n5c(=[Pt])n(C([2H])([2H])[2H])c6ccccc65)ccc4)ccc3c3cc4c(cc32)C2(c3ccccc3Sc3ccccc32)c2ccccc2-4)ncc1-c1ccc(C(C)(C)C)cc1.

What is the InChIKey of [1-[3-[5-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]spiro[4H-indeno[2,1-b]carbazol-4-ide-7,9'-thioxanthene]-3-yl]oxybenzene-2-id-1-yl]-3-(trideuteriomethyl)benzimidazol-2-ylidene]platinum?

The InChIKey is GEVXYJRNKMLLSQ-OBEDIBNTSA-N. The full InChI is InChI=1S/C61H44N4OS.Pt/c1-38-31-59(62-36-48(38)39-25-27-40(28-26-39)60(2,3)4)65-55-33-43(66-42-16-14-15-41(32-42)64-37-63(5)53-21-10-11-22-54(53)64)29-30-45(55)47-34-46-44-17-6-7-18-49(44)61(52(46)35-56(47)65)50-19-8-12-23-57(50)67-58-24-13-9-20-51(58)61;/h6-31,34-36H,1-5H3;/q-2;/i1D3,5D3;.

What are the key properties of [1-[3-[5-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]spiro[4H-indeno[2,1-b]carbazol-4-ide-7,9'-thioxanthene]-3-yl]oxybenzene-2-id-1-yl]-3-(trideuteriomethyl)benzimidazol-2-ylidene]platinum?

[1-[3-[5-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]spiro[4H-indeno[2,1-b]carbazol-4-ide-7,9'-thioxanthene]-3-yl]oxybenzene-2-id-1-yl]-3-(trideuteriomethyl)benzimidazol-2-ylidene]platinum has a molecular weight of 1082.23 g/mol, XLogP of 15.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[5-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]spiro[4H-indeno[2,1-b]carbazol-4-ide-7,9'-thioxanthene]-3-yl]oxybenzene-2-id-1-yl]-3-(trideuteriomethyl)benzimidazol-2-ylidene]platinum is sourced from PubChem (CID 177099223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).