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

C65H47N5OPt-2 — CID 164804317

About [1-[3-[[9-(4-tert-butyl-5-methyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]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-5-methyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]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 164804317) has the molecular formula C65H47N5OPt-2 and a molecular weight of 1119.26 g/mol. Its IUPAC name is [1-[3-[[9-(4-tert-butyl-5-methyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]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-5-methyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]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: 164804317
• Molecular Formula: C65H47N5OPt-2
• Molecular Weight: 1119.26 g/mol
• Exact Mass: 1118.41
• IUPAC Name: [1-[3-[[9-(4-tert-butyl-5-methyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]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)c(C)cn4)ccc3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C65H47N5O.Pt/c1-43-41-66-63(40-56(43)65(2,3)4)70-59-31-16-13-28-52(59)53-35-34-49(39-62(53)70)71-48-25-19-24-46(36-48)67-42-68(61-33-18-17-32-60(61)67)64-54(44-20-7-5-8-21-44)37-47(38-55(64)45-22-9-6-10-23-45)69-57-29-14-11-26-50(57)51-27-12-15-30-58(51)69;/h5-35,37-38,40-41H,1-4H3;/q-2;/i5D,6D,7D,8D,9D,10D,20D,21D,22D,23D
• InChIKey: NMJJHYUFKTWPJF-DWHQGSIMSA-N
• XLogP: 16.42
• TPSA: 41.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1119.26
LogP ≤ 5	16.42
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-5-methyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]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-5-methyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]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 164804317) is [1-[3-[[9-(4-tert-butyl-5-methyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]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-5-methyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]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-5-methyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]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)c(C)cn4)ccc3)c3ccccc32)c([2H])c1[2H].

What is the InChIKey of [1-[3-[[9-(4-tert-butyl-5-methyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]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 NMJJHYUFKTWPJF-DWHQGSIMSA-N. The full InChI is InChI=1S/C65H47N5O.Pt/c1-43-41-66-63(40-56(43)65(2,3)4)70-59-31-16-13-28-52(59)53-35-34-49(39-62(53)70)71-48-25-19-24-46(36-48)67-42-68(61-33-18-17-32-60(61)67)64-54(44-20-7-5-8-21-44)37-47(38-55(64)45-22-9-6-10-23-45)69-57-29-14-11-26-50(57)51-27-12-15-30-58(51)69;/h5-35,37-38,40-41H,1-4H3;/q-2;/i5D,6D,7D,8D,9D,10D,20D,21D,22D,23D;.

What are the key properties of [1-[3-[[9-(4-tert-butyl-5-methyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]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-5-methyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]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 1119.26 g/mol, XLogP of 16.42, 8 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-5-methyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]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 164804317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).