9-[5-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum

C81H80N4OPt-2 — CID 176797848

About 9-[5-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum

9-[5-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum (PubChem CID 176797848) has the molecular formula C81H80N4OPt-2 and a molecular weight of 1327.68 g/mol. Its IUPAC name is 9-[5-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum.

Molecular Properties

• Compound Name: 9-[5-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
• PubChem CID: 176797848
• Molecular Formula: C81H80N4OPt-2
• Molecular Weight: 1327.68 g/mol
• Exact Mass: 1326.64
• IUPAC Name: 9-[5-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccccc2-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C([2H])([2H])C(C)(C)C)c(-c5cc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c5)cn4)ccc3)c3ccccc32)c([2H])c1[2H].[Pt]
• InChI: InChI=1S/C81H80N4O.Pt/c1-77(2,3)50-59-45-76(82-51-70(59)58-39-54(56-41-60(78(4,5)6)46-61(42-56)79(7,8)9)38-55(40-58)57-43-62(80(10,11)12)47-63(44-57)81(13,14)15)85-72-33-22-20-31-68(72)69-37-36-66(49-75(69)85)86-65-29-25-28-64(48-65)83-52-84(74-35-24-23-34-73(74)83)71-32-21-19-30-67(71)53-26-17-16-18-27-53;/h16-47,51H,50H2,1-15H3;/q-2;/i16D,17D,18D,26D,27D,50D2
• InChIKey: SNGFLJDFZDEINQ-JGGRPQAISA-N
• XLogP: 21.04
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1327.68
LogP ≤ 5	21.04
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[5-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum?

The IUPAC name of 9-[5-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum (CID 176797848) is 9-[5-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum.

What is the SMILES notation for 9-[5-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum?

The canonical SMILES for 9-[5-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum is [2H]c1c([2H])c([2H])c(-c2ccccc2-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C([2H])([2H])C(C)(C)C)c(-c5cc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c5)cn4)ccc3)c3ccccc32)c([2H])c1[2H].[Pt].

What is the InChIKey of 9-[5-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum?

The InChIKey is SNGFLJDFZDEINQ-JGGRPQAISA-N. The full InChI is InChI=1S/C81H80N4O.Pt/c1-77(2,3)50-59-45-76(82-51-70(59)58-39-54(56-41-60(78(4,5)6)46-61(42-56)79(7,8)9)38-55(40-58)57-43-62(80(10,11)12)47-63(44-57)81(13,14)15)85-72-33-22-20-31-68(72)69-37-36-66(49-75(69)85)86-65-29-25-28-64(48-65)83-52-84(74-35-24-23-34-73(74)83)71-32-21-19-30-67(71)53-26-17-16-18-27-53;/h16-47,51H,50H2,1-15H3;/q-2;/i16D,17D,18D,26D,27D,50D2;.

What are the key properties of 9-[5-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum?

9-[5-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum has a molecular weight of 1327.68 g/mol, XLogP of 21.04, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum is sourced from PubChem (CID 176797848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).