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

C73H63N4OPtS-3 — CID 176641708

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

3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]benzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum (PubChem CID 176641708) has the molecular formula C73H63N4OPtS-3 and a molecular weight of 1249.54 g/mol. Its IUPAC name is 3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]benzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum.

Molecular Properties

• Compound Name: 3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]benzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum
• PubChem CID: 176641708
• Molecular Formula: C73H63N4OPtS-3
• Molecular Weight: 1249.54 g/mol
• Exact Mass: 1248.50
• IUPAC Name: 3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]benzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2N2[CH-]N(c3[c-]c(Oc4[c-]c5c(cc4)c4c6sc7ccccc7c6ccc4n5-c4cc(C(C)(C)C)ccn4)cc(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)c3)c3ccccc32)c([2H])c1[2H].[Pt]
• InChI: InChI=1S/C73H63N4OS.Pt/c1-45(2)50-39-61(46(3)4)69(62(40-50)47(5)6)51-37-53(75-44-76(64-29-18-17-28-63(64)75)71-56(48-21-12-10-13-22-48)26-20-27-57(71)49-23-14-11-15-24-49)42-55(38-51)78-54-31-32-60-66(43-54)77(68-41-52(35-36-74-68)73(7,8)9)65-34-33-59-58-25-16-19-30-67(58)79-72(59)70(60)65;/h10-41,44-47H,1-9H3;/q-3;/i10D,11D,12D,13D,14D,15D,21D,22D,23D,24D
• InChIKey: XJCZTJCCIPBQKQ-YLTSQHMYSA-N
• XLogP: 21.01
• TPSA: 33.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1249.54
LogP ≤ 5	21.01
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(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]benzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum?

The IUPAC name of 3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]benzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum (CID 176641708) is 3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]benzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum.

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

The canonical SMILES for 3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]benzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2N2[CH-]N(c3[c-]c(Oc4[c-]c5c(cc4)c4c6sc7ccccc7c6ccc4n5-c4cc(C(C)(C)C)ccn4)cc(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)c3)c3ccccc32)c([2H])c1[2H].[Pt].

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

The InChIKey is XJCZTJCCIPBQKQ-YLTSQHMYSA-N. The full InChI is InChI=1S/C73H63N4OS.Pt/c1-45(2)50-39-61(46(3)4)69(62(40-50)47(5)6)51-37-53(75-44-76(64-29-18-17-28-63(64)75)71-56(48-21-12-10-13-22-48)26-20-27-57(71)49-23-14-11-15-24-49)42-55(38-51)78-54-31-32-60-66(43-54)77(68-41-52(35-36-74-68)73(7,8)9)65-34-33-59-58-25-16-19-30-67(58)79-72(59)70(60)65;/h10-41,44-47H,1-9H3;/q-3;/i10D,11D,12D,13D,14D,15D,21D,22D,23D,24D;.

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

3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]benzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum has a molecular weight of 1249.54 g/mol, XLogP of 21.01, 11 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(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]benzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum is sourced from PubChem (CID 176641708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).