1-[3-[diphenyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]methyl]benzene-2-id-1-yl]-3-propan-2-yl-2,1,3-benzoxadiazol-2-ium;platinum

C46H37N4OPt- — CID 162465541

About 1-[3-[diphenyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]methyl]benzene-2-id-1-yl]-3-propan-2-yl-2,1,3-benzoxadiazol-2-ium;platinum

1-[3-[diphenyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]methyl]benzene-2-id-1-yl]-3-propan-2-yl-2,1,3-benzoxadiazol-2-ium;platinum (PubChem CID 162465541) has the molecular formula C46H37N4OPt- and a molecular weight of 859.93 g/mol. Its IUPAC name is 1-[3-[diphenyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]methyl]benzene-2-id-1-yl]-3-propan-2-yl-2,1,3-benzoxadiazol-2-ium;platinum.

Molecular Properties

• Compound Name: 1-[3-[diphenyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]methyl]benzene-2-id-1-yl]-3-propan-2-yl-2,1,3-benzoxadiazol-2-ium;platinum
• PubChem CID: 162465541
• Molecular Formula: C46H37N4OPt-
• Molecular Weight: 859.93 g/mol
• Exact Mass: 859.28
• IUPAC Name: 1-[3-[diphenyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]methyl]benzene-2-id-1-yl]-3-propan-2-yl-2,1,3-benzoxadiazol-2-ium;platinum
• SMILES: [2H]C([2H])([2H])c1ccnc(-n2c3[c-]c(C(c4[c-]c(N5[OH+]N(C(C)C)c6ccccc65)ccc4)(c4ccccc4)c4ccccc4)ccc3c3ccccc32)c1.[Pt]
• InChI: InChI=1S/C46H36N4O.Pt/c1-32(2)49-42-23-12-13-24-43(42)50(51-49)38-20-14-19-36(30-38)46(34-15-6-4-7-16-34,35-17-8-5-9-18-35)37-25-26-40-39-21-10-11-22-41(39)48(44(40)31-37)45-29-33(3)27-28-47-45;/h4-29,32H,1-3H3;/q-2;/p+1/i3D3
• InChIKey: MWLLECSNBXFFHZ-FJCVKDQNSA-O
• XLogP: 10.67
• TPSA: 37.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.93
LogP ≤ 5	10.67
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[3-[diphenyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]methyl]benzene-2-id-1-yl]-3-propan-2-yl-2,1,3-benzoxadiazol-2-ium;platinum (CID 162465541) is 1-[3-[diphenyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]methyl]benzene-2-id-1-yl]-3-propan-2-yl-2,1,3-benzoxadiazol-2-ium;platinum.

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

The canonical SMILES for 1-[3-[diphenyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]methyl]benzene-2-id-1-yl]-3-propan-2-yl-2,1,3-benzoxadiazol-2-ium;platinum is [2H]C([2H])([2H])c1ccnc(-n2c3[c-]c(C(c4[c-]c(N5[OH+]N(C(C)C)c6ccccc65)ccc4)(c4ccccc4)c4ccccc4)ccc3c3ccccc32)c1.[Pt].

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

The InChIKey is MWLLECSNBXFFHZ-FJCVKDQNSA-O. The full InChI is InChI=1S/C46H36N4O.Pt/c1-32(2)49-42-23-12-13-24-43(42)50(51-49)38-20-14-19-36(30-38)46(34-15-6-4-7-16-34,35-17-8-5-9-18-35)37-25-26-40-39-21-10-11-22-41(39)48(44(40)31-37)45-29-33(3)27-28-47-45;/h4-29,32H,1-3H3;/q-2;/p+1/i3D3;.

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

1-[3-[diphenyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]methyl]benzene-2-id-1-yl]-3-propan-2-yl-2,1,3-benzoxadiazol-2-ium;platinum has a molecular weight of 859.93 g/mol, XLogP of 10.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[diphenyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]methyl]benzene-2-id-1-yl]-3-propan-2-yl-2,1,3-benzoxadiazol-2-ium;platinum is sourced from PubChem (CID 162465541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).