3-tert-butyl-1-[3-[9-[9-[4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]fluoren-9-yl]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum

C47H37N4OPt- — CID 162465175

About 3-tert-butyl-1-[3-[9-[9-[4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]fluoren-9-yl]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum

3-tert-butyl-1-[3-[9-[9-[4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]fluoren-9-yl]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum (PubChem CID 162465175) has the molecular formula C47H37N4OPt- and a molecular weight of 871.94 g/mol. Its IUPAC name is 3-tert-butyl-1-[3-[9-[9-[4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]fluoren-9-yl]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum.

Molecular Properties

• Compound Name: 3-tert-butyl-1-[3-[9-[9-[4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]fluoren-9-yl]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum
• PubChem CID: 162465175
• Molecular Formula: C47H37N4OPt-
• Molecular Weight: 871.94 g/mol
• Exact Mass: 871.28
• IUPAC Name: 3-tert-butyl-1-[3-[9-[9-[4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]fluoren-9-yl]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum
• SMILES: [2H]C([2H])([2H])c1ccnc(-n2c3[c-]c(C4(c5[c-]c(N6[OH+]N(C(C)(C)C)c7ccccc76)ccc5)c5ccccc5-c5ccccc54)ccc3c3ccccc32)c1.[Pt]
• InChI: InChI=1S/C47H36N4O.Pt/c1-31-26-27-48-45(28-31)49-41-21-10-7-18-37(41)38-25-24-33(30-44(38)49)47(39-19-8-5-16-35(39)36-17-6-9-20-40(36)47)32-14-13-15-34(29-32)50-42-22-11-12-23-43(42)51(52-50)46(2,3)4;/h5-28H,1-4H3;/q-2;/p+1/i1D3
• InChIKey: DFYZZNLHDJYBLC-NIIDSAIPSA-O
• XLogP: 11.04
• TPSA: 37.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.94
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[3-[9-[9-[4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]fluoren-9-yl]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum?

The IUPAC name of 3-tert-butyl-1-[3-[9-[9-[4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]fluoren-9-yl]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum (CID 162465175) is 3-tert-butyl-1-[3-[9-[9-[4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]fluoren-9-yl]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum.

What is the SMILES notation for 3-tert-butyl-1-[3-[9-[9-[4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]fluoren-9-yl]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum?

The canonical SMILES for 3-tert-butyl-1-[3-[9-[9-[4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]fluoren-9-yl]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum is [2H]C([2H])([2H])c1ccnc(-n2c3[c-]c(C4(c5[c-]c(N6[OH+]N(C(C)(C)C)c7ccccc76)ccc5)c5ccccc5-c5ccccc54)ccc3c3ccccc32)c1.[Pt].

What is the InChIKey of 3-tert-butyl-1-[3-[9-[9-[4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]fluoren-9-yl]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum?

The InChIKey is DFYZZNLHDJYBLC-NIIDSAIPSA-O. The full InChI is InChI=1S/C47H36N4O.Pt/c1-31-26-27-48-45(28-31)49-41-21-10-7-18-37(41)38-25-24-33(30-44(38)49)47(39-19-8-5-16-35(39)36-17-6-9-20-40(36)47)32-14-13-15-34(29-32)50-42-22-11-12-23-43(42)51(52-50)46(2,3)4;/h5-28H,1-4H3;/q-2;/p+1/i1D3;.

What are the key properties of 3-tert-butyl-1-[3-[9-[9-[4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]fluoren-9-yl]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum?

3-tert-butyl-1-[3-[9-[9-[4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]fluoren-9-yl]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum has a molecular weight of 871.94 g/mol, XLogP of 11.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-1-[3-[9-[9-[4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]fluoren-9-yl]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum is sourced from PubChem (CID 162465175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).