3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-[2,6-di(propan-2-yl)phenyl]benzene-2-id-1-yl]oxy-5-(4-tert-butyl-6-deuterio-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum

C86H89N4OPtS-3 — CID 176642296

About 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-[2,6-di(propan-2-yl)phenyl]benzene-2-id-1-yl]oxy-5-(4-tert-butyl-6-deuterio-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum

3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-[2,6-di(propan-2-yl)phenyl]benzene-2-id-1-yl]oxy-5-(4-tert-butyl-6-deuterio-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum (PubChem CID 176642296) has the molecular formula C86H89N4OPtS-3 and a molecular weight of 1422.84 g/mol. Its IUPAC name is 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-[2,6-di(propan-2-yl)phenyl]benzene-2-id-1-yl]oxy-5-(4-tert-butyl-6-deuterio-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum.

Molecular Properties

• Compound Name: 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-[2,6-di(propan-2-yl)phenyl]benzene-2-id-1-yl]oxy-5-(4-tert-butyl-6-deuterio-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum
• PubChem CID: 176642296
• Molecular Formula: C86H89N4OPtS-3
• Molecular Weight: 1422.84 g/mol
• Exact Mass: 1421.65
• IUPAC Name: 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-[2,6-di(propan-2-yl)phenyl]benzene-2-id-1-yl]oxy-5-(4-tert-butyl-6-deuterio-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum
• SMILES: [2H]c1cc(C(C)(C)C)cc(-n2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6c(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)cccc6-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccccc65)cc(-c5c(C(C)C)cccc5C(C)C)c4)ccc3c3c4sc5ccccc5c4ccc32)n1.[Pt]
• InChI: InChI=1S/C86H89N4OS.Pt/c1-52(2)65-27-24-28-66(53(3)4)78(65)56-44-62(49-64(45-56)91-63-34-35-71-75(50-63)90(77-48-57(38-39-87-77)82(5,6)7)74-37-36-70-69-26-20-23-33-76(69)92-81(70)79(71)74)88-51-89(73-32-22-21-31-72(73)88)80-67(54-40-58(83(8,9)10)46-59(41-54)84(11,12)13)29-25-30-68(80)55-42-60(85(14,15)16)47-61(43-55)86(17,18)19;/h20-48,51-53H,1-19H3;/q-3;/i39D
• InChIKey: YEEDURVWASXHOQ-VSYGHVOFSA-N
• XLogP: 25.08
• TPSA: 33.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1422.84
LogP ≤ 5	25.08
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 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-[2,6-di(propan-2-yl)phenyl]benzene-2-id-1-yl]oxy-5-(4-tert-butyl-6-deuterio-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum?

The IUPAC name of 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-[2,6-di(propan-2-yl)phenyl]benzene-2-id-1-yl]oxy-5-(4-tert-butyl-6-deuterio-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum (CID 176642296) is 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-[2,6-di(propan-2-yl)phenyl]benzene-2-id-1-yl]oxy-5-(4-tert-butyl-6-deuterio-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum.

What is the SMILES notation for 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-[2,6-di(propan-2-yl)phenyl]benzene-2-id-1-yl]oxy-5-(4-tert-butyl-6-deuterio-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum?

The canonical SMILES for 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-[2,6-di(propan-2-yl)phenyl]benzene-2-id-1-yl]oxy-5-(4-tert-butyl-6-deuterio-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum is [2H]c1cc(C(C)(C)C)cc(-n2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6c(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)cccc6-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccccc65)cc(-c5c(C(C)C)cccc5C(C)C)c4)ccc3c3c4sc5ccccc5c4ccc32)n1.[Pt].

What is the InChIKey of 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-[2,6-di(propan-2-yl)phenyl]benzene-2-id-1-yl]oxy-5-(4-tert-butyl-6-deuterio-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum?

The InChIKey is YEEDURVWASXHOQ-VSYGHVOFSA-N. The full InChI is InChI=1S/C86H89N4OS.Pt/c1-52(2)65-27-24-28-66(53(3)4)78(65)56-44-62(49-64(45-56)91-63-34-35-71-75(50-63)90(77-48-57(38-39-87-77)82(5,6)7)74-37-36-70-69-26-20-23-33-76(69)92-81(70)79(71)74)88-51-89(73-32-22-21-31-72(73)88)80-67(54-40-58(83(8,9)10)46-59(41-54)84(11,12)13)29-25-30-68(80)55-42-60(85(14,15)16)47-61(43-55)86(17,18)19;/h20-48,51-53H,1-19H3;/q-3;/i39D;.

What are the key properties of 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-[2,6-di(propan-2-yl)phenyl]benzene-2-id-1-yl]oxy-5-(4-tert-butyl-6-deuterio-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum?

3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-[2,6-di(propan-2-yl)phenyl]benzene-2-id-1-yl]oxy-5-(4-tert-butyl-6-deuterio-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum has a molecular weight of 1422.84 g/mol, XLogP of 25.08, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-[2,6-di(propan-2-yl)phenyl]benzene-2-id-1-yl]oxy-5-(4-tert-butyl-6-deuterio-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum is sourced from PubChem (CID 176642296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).