[1-[2-tert-butyl-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-5-yl]-3-[3-[[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum

C66H56N4OPt-2 — CID 171056739

About [1-[2-tert-butyl-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-5-yl]-3-[3-[[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum

[1-[2-tert-butyl-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-5-yl]-3-[3-[[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum (PubChem CID 171056739) has the molecular formula C66H56N4OPt-2 and a molecular weight of 1126.34 g/mol. Its IUPAC name is [1-[2-tert-butyl-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-5-yl]-3-[3-[[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum.

Molecular Properties

• Compound Name: [1-[2-tert-butyl-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-5-yl]-3-[3-[[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum
• PubChem CID: 171056739
• Molecular Formula: C66H56N4OPt-2
• Molecular Weight: 1126.34 g/mol
• Exact Mass: 1125.47
• IUPAC Name: [1-[2-tert-butyl-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-5-yl]-3-[3-[[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc3c(c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c2-n2c(=[Pt])n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C)c(-c6ccc(C(C)(C)C)cc6)cn5)ccc4)c4ccccc42)CC(C(C)(C)C)C3)c([2H])c1[2H]
• InChI: InChI=1S/C66H56N4O.Pt/c1-43-35-62(67-41-57(43)45-29-31-48(32-30-45)65(2,3)4)70-58-26-15-14-25-53(58)54-34-33-52(40-61(54)70)71-51-24-18-23-50(39-51)68-42-69(60-28-17-16-27-59(60)68)64-56(44-19-10-8-11-20-44)37-47-36-49(66(5,6)7)38-55(47)63(64)46-21-12-9-13-22-46;/h8-35,37,41,49H,36,38H2,1-7H3;/q-2;/i8D,9D,10D,11D,12D,13D,19D,20D,21D,22D
• InChIKey: FCAVEVHQLDYRIV-BLYXZHFTSA-N
• XLogP: 16.75
• TPSA: 36.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1126.34
LogP ≤ 5	16.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-tert-butyl-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-5-yl]-3-[3-[[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum?

The IUPAC name of [1-[2-tert-butyl-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-5-yl]-3-[3-[[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum (CID 171056739) is [1-[2-tert-butyl-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-5-yl]-3-[3-[[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum.

What is the SMILES notation for [1-[2-tert-butyl-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-5-yl]-3-[3-[[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum?

The canonical SMILES for [1-[2-tert-butyl-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-5-yl]-3-[3-[[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum is [2H]c1c([2H])c([2H])c(-c2cc3c(c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c2-n2c(=[Pt])n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C)c(-c6ccc(C(C)(C)C)cc6)cn5)ccc4)c4ccccc42)CC(C(C)(C)C)C3)c([2H])c1[2H].

What is the InChIKey of [1-[2-tert-butyl-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-5-yl]-3-[3-[[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum?

The InChIKey is FCAVEVHQLDYRIV-BLYXZHFTSA-N. The full InChI is InChI=1S/C66H56N4O.Pt/c1-43-35-62(67-41-57(43)45-29-31-48(32-30-45)65(2,3)4)70-58-26-15-14-25-53(58)54-34-33-52(40-61(54)70)71-51-24-18-23-50(39-51)68-42-69(60-28-17-16-27-59(60)68)64-56(44-19-10-8-11-20-44)37-47-36-49(66(5,6)7)38-55(47)63(64)46-21-12-9-13-22-46;/h8-35,37,41,49H,36,38H2,1-7H3;/q-2;/i8D,9D,10D,11D,12D,13D,19D,20D,21D,22D;.

What are the key properties of [1-[2-tert-butyl-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-5-yl]-3-[3-[[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum?

[1-[2-tert-butyl-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-5-yl]-3-[3-[[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum has a molecular weight of 1126.34 g/mol, XLogP of 16.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-tert-butyl-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-5-yl]-3-[3-[[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum is sourced from PubChem (CID 171056739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).