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

C64H45N5OPt-2 — CID 164804273

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

[1-[5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-2,3,4-trideuteriobenzene-6-id-1-yl]-3-[4-carbazol-9-yl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-2-ylidene]platinum (PubChem CID 164804273) has the molecular formula C64H45N5OPt-2 and a molecular weight of 1108.26 g/mol. Its IUPAC name is [1-[5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-2,3,4-trideuteriobenzene-6-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-[5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-2,3,4-trideuteriobenzene-6-id-1-yl]-3-[4-carbazol-9-yl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-2-ylidene]platinum
• PubChem CID: 164804273
• Molecular Formula: C64H45N5OPt-2
• Molecular Weight: 1108.26 g/mol
• Exact Mass: 1107.41
• IUPAC Name: [1-[5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-2,3,4-trideuteriobenzene-6-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(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C(C)(C)C)ccn2)[c-]c(-n2c(=[Pt])n(-c3c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])cc(-n4c5ccccc5c5ccccc54)cc3-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C64H45N5O.Pt/c1-64(2,3)45-35-36-65-62(37-45)69-58-30-15-12-27-52(58)53-34-33-49(41-61(53)69)70-48-24-18-23-46(38-48)66-42-67(60-32-17-16-31-59(60)66)63-54(43-19-6-4-7-20-43)39-47(40-55(63)44-21-8-5-9-22-44)68-56-28-13-10-25-50(56)51-26-11-14-29-57(51)68;/h4-37,39-40H,1-3H3;/q-2;/i4D,5D,6D,7D,8D,9D,18D,19D,20D,21D,22D,23D,24D
• InChIKey: JBUSWHDMBDRCHH-MXJGMZMTSA-N
• XLogP: 16.11
• TPSA: 41.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1108.26
LogP ≤ 5	16.11
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-[5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-2,3,4-trideuteriobenzene-6-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-[5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-2,3,4-trideuteriobenzene-6-id-1-yl]-3-[4-carbazol-9-yl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-2-ylidene]platinum (CID 164804273) is [1-[5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-2,3,4-trideuteriobenzene-6-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-[5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-2,3,4-trideuteriobenzene-6-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-[5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-2,3,4-trideuteriobenzene-6-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(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C(C)(C)C)ccn2)[c-]c(-n2c(=[Pt])n(-c3c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])cc(-n4c5ccccc5c5ccccc54)cc3-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3ccccc32)c([2H])c1[2H].

What is the InChIKey of [1-[5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-2,3,4-trideuteriobenzene-6-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 JBUSWHDMBDRCHH-MXJGMZMTSA-N. The full InChI is InChI=1S/C64H45N5O.Pt/c1-64(2,3)45-35-36-65-62(37-45)69-58-30-15-12-27-52(58)53-34-33-49(41-61(53)69)70-48-24-18-23-46(38-48)66-42-67(60-32-17-16-31-59(60)66)63-54(43-19-6-4-7-20-43)39-47(40-55(63)44-21-8-5-9-22-44)68-56-28-13-10-25-50(56)51-26-11-14-29-57(51)68;/h4-37,39-40H,1-3H3;/q-2;/i4D,5D,6D,7D,8D,9D,18D,19D,20D,21D,22D,23D,24D;.

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

[1-[5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-2,3,4-trideuteriobenzene-6-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 1108.26 g/mol, XLogP of 16.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-2,3,4-trideuteriobenzene-6-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 164804273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).