9-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-11-(4-tert-butyl-2-pyridinyl)-1,1,4,4-tetramethyl-3,10-dihydro-2H-benzo[a]carbazol-10-ide;platinum

C60H52N4OPt-2 — CID 171731766

About 9-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-11-(4-tert-butyl-2-pyridinyl)-1,1,4,4-tetramethyl-3,10-dihydro-2H-benzo[a]carbazol-10-ide;platinum

9-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-11-(4-tert-butyl-2-pyridinyl)-1,1,4,4-tetramethyl-3,10-dihydro-2H-benzo[a]carbazol-10-ide;platinum (PubChem CID 171731766) has the molecular formula C60H52N4OPt-2 and a molecular weight of 1050.24 g/mol. Its IUPAC name is 9-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-11-(4-tert-butyl-2-pyridinyl)-1,1,4,4-tetramethyl-3,10-dihydro-2H-benzo[a]carbazol-10-ide;platinum.

Molecular Properties

• Compound Name: 9-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-11-(4-tert-butyl-2-pyridinyl)-1,1,4,4-tetramethyl-3,10-dihydro-2H-benzo[a]carbazol-10-ide;platinum
• PubChem CID: 171731766
• Molecular Formula: C60H52N4OPt-2
• Molecular Weight: 1050.24 g/mol
• Exact Mass: 1049.44
• IUPAC Name: 9-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-11-(4-tert-butyl-2-pyridinyl)-1,1,4,4-tetramethyl-3,10-dihydro-2H-benzo[a]carbazol-10-ide;platinum
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccc6c(c4n5-c4cc(C(C)(C)C)ccn4)C(C)(C)CCC6(C)C)ccc3)c3ccccc32)c([2H])c1[2H].[Pt]
• InChI: InChI=1S/C60H52N4O.Pt/c1-58(2,3)42-32-35-61-54(36-42)64-53-38-45(28-29-48(53)49-30-31-50-55(57(49)64)60(6,7)34-33-59(50,4)5)65-44-23-16-22-43(37-44)62-39-63(52-27-15-14-26-51(52)62)56-46(40-18-10-8-11-19-40)24-17-25-47(56)41-20-12-9-13-21-41;/h8-32,35-36H,33-34H2,1-7H3;/q-2;/i8D,9D,10D,11D,12D,13D,18D,19D,20D,21D
• InChIKey: NPXFCOJCBAUUGW-HCJYZRPRSA-N
• XLogP: 14.57
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1050.24
LogP ≤ 5	14.57
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-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-11-(4-tert-butyl-2-pyridinyl)-1,1,4,4-tetramethyl-3,10-dihydro-2H-benzo[a]carbazol-10-ide;platinum?

The IUPAC name of 9-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-11-(4-tert-butyl-2-pyridinyl)-1,1,4,4-tetramethyl-3,10-dihydro-2H-benzo[a]carbazol-10-ide;platinum (CID 171731766) is 9-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-11-(4-tert-butyl-2-pyridinyl)-1,1,4,4-tetramethyl-3,10-dihydro-2H-benzo[a]carbazol-10-ide;platinum.

What is the SMILES notation for 9-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-11-(4-tert-butyl-2-pyridinyl)-1,1,4,4-tetramethyl-3,10-dihydro-2H-benzo[a]carbazol-10-ide;platinum?

The canonical SMILES for 9-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-11-(4-tert-butyl-2-pyridinyl)-1,1,4,4-tetramethyl-3,10-dihydro-2H-benzo[a]carbazol-10-ide;platinum is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccc6c(c4n5-c4cc(C(C)(C)C)ccn4)C(C)(C)CCC6(C)C)ccc3)c3ccccc32)c([2H])c1[2H].[Pt].

What is the InChIKey of 9-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-11-(4-tert-butyl-2-pyridinyl)-1,1,4,4-tetramethyl-3,10-dihydro-2H-benzo[a]carbazol-10-ide;platinum?

The InChIKey is NPXFCOJCBAUUGW-HCJYZRPRSA-N. The full InChI is InChI=1S/C60H52N4O.Pt/c1-58(2,3)42-32-35-61-54(36-42)64-53-38-45(28-29-48(53)49-30-31-50-55(57(49)64)60(6,7)34-33-59(50,4)5)65-44-23-16-22-43(37-44)62-39-63(52-27-15-14-26-51(52)62)56-46(40-18-10-8-11-19-40)24-17-25-47(56)41-20-12-9-13-21-41;/h8-32,35-36H,33-34H2,1-7H3;/q-2;/i8D,9D,10D,11D,12D,13D,18D,19D,20D,21D;.

What are the key properties of 9-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-11-(4-tert-butyl-2-pyridinyl)-1,1,4,4-tetramethyl-3,10-dihydro-2H-benzo[a]carbazol-10-ide;platinum?

9-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-11-(4-tert-butyl-2-pyridinyl)-1,1,4,4-tetramethyl-3,10-dihydro-2H-benzo[a]carbazol-10-ide;platinum has a molecular weight of 1050.24 g/mol, XLogP of 14.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-11-(4-tert-butyl-2-pyridinyl)-1,1,4,4-tetramethyl-3,10-dihydro-2H-benzo[a]carbazol-10-ide;platinum is sourced from PubChem (CID 171731766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).