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

C77H56N4OPt-2 — CID 171426910

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

2-[3-[6-(4-tert-butylphenyl)-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum (PubChem CID 171426910) has the molecular formula C77H56N4OPt-2 and a molecular weight of 1274.56 g/mol. Its IUPAC name is 2-[3-[6-(4-tert-butylphenyl)-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum.

Molecular Properties

• Compound Name: 2-[3-[6-(4-tert-butylphenyl)-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
• PubChem CID: 171426910
• Molecular Formula: C77H56N4OPt-2
• Molecular Weight: 1274.56 g/mol
• Exact Mass: 1273.57
• IUPAC Name: 2-[3-[6-(4-tert-butylphenyl)-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
• SMILES: [2H]c1c([2H])c([2H])c(-c2cnc(-n3c4[c-]c(Oc5[c-]c(-n6[c-][n+](-c7c(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])cccc7-c7c([2H])c(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])c([2H])c(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])c7[2H])c7ccc(-c8ccc(C(C)(C)C)cc8)cc76)ccc5)ccc4c4ccccc43)cc2C([2H])([2H])[2H])c([2H])c1[2H].[Pt]
• InChI: InChI=1S/C77H56N4O.Pt/c1-52-43-75(78-50-70(52)57-27-15-8-16-28-57)81-71-34-18-17-31-68(71)69-41-40-65(49-73(69)81)82-64-30-19-29-63(48-64)79-51-80(72-42-37-58(47-74(72)79)55-35-38-62(39-36-55)77(2,3)4)76-66(56-25-13-7-14-26-56)32-20-33-67(76)61-45-59(53-21-9-5-10-22-53)44-60(46-61)54-23-11-6-12-24-54;/h5-47,50H,1-4H3;/q-2;/i1D3,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,21D,22D,23D,24D,25D,26D,27D,28D,44D,45D,46D
• InChIKey: MRXJRJOGFGUAPK-WDUCZMOGSA-N
• XLogP: 19.20
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1274.56
LogP ≤ 5	19.20
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 2-[3-[6-(4-tert-butylphenyl)-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum?

The IUPAC name of 2-[3-[6-(4-tert-butylphenyl)-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum (CID 171426910) is 2-[3-[6-(4-tert-butylphenyl)-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum.

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

The canonical SMILES for 2-[3-[6-(4-tert-butylphenyl)-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum is [2H]c1c([2H])c([2H])c(-c2cnc(-n3c4[c-]c(Oc5[c-]c(-n6[c-][n+](-c7c(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])cccc7-c7c([2H])c(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])c([2H])c(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])c7[2H])c7ccc(-c8ccc(C(C)(C)C)cc8)cc76)ccc5)ccc4c4ccccc43)cc2C([2H])([2H])[2H])c([2H])c1[2H].[Pt].

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

The InChIKey is MRXJRJOGFGUAPK-WDUCZMOGSA-N. The full InChI is InChI=1S/C77H56N4O.Pt/c1-52-43-75(78-50-70(52)57-27-15-8-16-28-57)81-71-34-18-17-31-68(71)69-41-40-65(49-73(69)81)82-64-30-19-29-63(48-64)79-51-80(72-42-37-58(47-74(72)79)55-35-38-62(39-36-55)77(2,3)4)76-66(56-25-13-7-14-26-56)32-20-33-67(76)61-45-59(53-21-9-5-10-22-53)44-60(46-61)54-23-11-6-12-24-54;/h5-47,50H,1-4H3;/q-2;/i1D3,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,21D,22D,23D,24D,25D,26D,27D,28D,44D,45D,46D;.

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

2-[3-[6-(4-tert-butylphenyl)-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum has a molecular weight of 1274.56 g/mol, XLogP of 19.20, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-(4-tert-butylphenyl)-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum is sourced from PubChem (CID 171426910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).