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

C71H48N6OPt-2 — CID 164804340

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

[1-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-(4-isocyanophenyl)benzene-2-id-1-yl]-3-[4-carbazol-9-yl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-2-ylidene]platinum (PubChem CID 164804340) has the molecular formula C71H48N6OPt-2 and a molecular weight of 1206.35 g/mol. Its IUPAC name is [1-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-(4-isocyanophenyl)benzene-2-id-1-yl]-3-[4-carbazol-9-yl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-2-ylidene]platinum.

Molecular Properties

• Compound Name: [1-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-(4-isocyanophenyl)benzene-2-id-1-yl]-3-[4-carbazol-9-yl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-2-ylidene]platinum
• PubChem CID: 164804340
• Molecular Formula: C71H48N6OPt-2
• Molecular Weight: 1206.35 g/mol
• Exact Mass: 1205.42
• IUPAC Name: [1-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-(4-isocyanophenyl)benzene-2-id-1-yl]-3-[4-carbazol-9-yl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-2-ylidene]platinum
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc(-n3c4ccccc4c4ccccc43)cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-n2c(=[Pt])n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)cc(-c4ccc([N+]#[C-])cc4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C71H48N6O.Pt/c1-71(2,3)51-37-38-73-69(41-51)77-65-28-16-13-25-59(65)60-36-35-55(45-68(60)77)78-56-40-50(47-31-33-52(72-4)34-32-47)39-53(42-56)74-46-75(67-30-18-17-29-66(67)74)70-61(48-19-7-5-8-20-48)43-54(44-62(70)49-21-9-6-10-22-49)76-63-26-14-11-23-57(63)58-24-12-15-27-64(58)76;/h5-41,43-44H,1-3H3;/q-2;/i5D,6D,7D,8D,9D,10D,19D,20D,21D,22D
• InChIKey: DNCUPQKWNVZDII-DOBLHRHRSA-N
• XLogP: 18.33
• TPSA: 46.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1206.35
LogP ≤ 5	18.33
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 [1-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-(4-isocyanophenyl)benzene-2-id-1-yl]-3-[4-carbazol-9-yl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-2-ylidene]platinum?

The IUPAC name of [1-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-(4-isocyanophenyl)benzene-2-id-1-yl]-3-[4-carbazol-9-yl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-2-ylidene]platinum (CID 164804340) is [1-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-(4-isocyanophenyl)benzene-2-id-1-yl]-3-[4-carbazol-9-yl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-2-ylidene]platinum.

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

The canonical SMILES for [1-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-(4-isocyanophenyl)benzene-2-id-1-yl]-3-[4-carbazol-9-yl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-2-ylidene]platinum is [2H]c1c([2H])c([2H])c(-c2cc(-n3c4ccccc4c4ccccc43)cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-n2c(=[Pt])n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)cc(-c4ccc([N+]#[C-])cc4)c3)c3ccccc32)c([2H])c1[2H].

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

The InChIKey is DNCUPQKWNVZDII-DOBLHRHRSA-N. The full InChI is InChI=1S/C71H48N6O.Pt/c1-71(2,3)51-37-38-73-69(41-51)77-65-28-16-13-25-59(65)60-36-35-55(45-68(60)77)78-56-40-50(47-31-33-52(72-4)34-32-47)39-53(42-56)74-46-75(67-30-18-17-29-66(67)74)70-61(48-19-7-5-8-20-48)43-54(44-62(70)49-21-9-6-10-22-49)76-63-26-14-11-23-57(63)58-24-12-15-27-64(58)76;/h5-41,43-44H,1-3H3;/q-2;/i5D,6D,7D,8D,9D,10D,19D,20D,21D,22D;.

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

[1-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-(4-isocyanophenyl)benzene-2-id-1-yl]-3-[4-carbazol-9-yl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-2-ylidene]platinum has a molecular weight of 1206.35 g/mol, XLogP of 18.33, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-(4-isocyanophenyl)benzene-2-id-1-yl]-3-[4-carbazol-9-yl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-2-ylidene]platinum is sourced from PubChem (CID 164804340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).