[1-[3-[[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(1,3-diphenyl-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)benzimidazol-2-ylidene]platinum

C66H54N4OPt-2 — CID 171056859

About [1-[3-[[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(1,3-diphenyl-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)benzimidazol-2-ylidene]platinum

[1-[3-[[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(1,3-diphenyl-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)benzimidazol-2-ylidene]platinum (PubChem CID 171056859) has the molecular formula C66H54N4OPt-2 and a molecular weight of 1114.26 g/mol. Its IUPAC name is [1-[3-[[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(1,3-diphenyl-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)benzimidazol-2-ylidene]platinum.

Molecular Properties

• Compound Name: [1-[3-[[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(1,3-diphenyl-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)benzimidazol-2-ylidene]platinum
• PubChem CID: 171056859
• Molecular Formula: C66H54N4OPt-2
• Molecular Weight: 1114.26 g/mol
• Exact Mass: 1113.40
• IUPAC Name: [1-[3-[[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(1,3-diphenyl-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)benzimidazol-2-ylidene]platinum
• SMILES: Cc1cc(-n2c3[c-]c(Oc4[c-]c(-n5c(=[Pt])n(-c6c(-c7ccccc7)c7c8c(c6-c6ccccc6)CCCC8CCC7)c6ccccc65)ccc4)ccc3c3ccccc32)ncc1-c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C66H54N4O.Pt/c1-43-38-61(67-41-56(43)44-32-34-48(35-33-44)66(2,3)4)70-57-29-12-11-26-52(57)53-37-36-51(40-60(53)70)71-50-25-17-24-49(39-50)68-42-69(59-31-14-13-30-58(59)68)65-63(46-18-7-5-8-19-46)54-27-15-22-45-23-16-28-55(62(45)54)64(65)47-20-9-6-10-21-47;/h5-14,17-21,24-26,29-38,41,45H,15-16,22-23,27-28H2,1-4H3;/q-2
• InChIKey: ZKIADHUICWEDMD-UHFFFAOYSA-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	1114.26
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-[3-[[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(1,3-diphenyl-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)benzimidazol-2-ylidene]platinum?

The IUPAC name of [1-[3-[[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(1,3-diphenyl-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)benzimidazol-2-ylidene]platinum (CID 171056859) is [1-[3-[[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(1,3-diphenyl-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)benzimidazol-2-ylidene]platinum.

What is the SMILES notation for [1-[3-[[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(1,3-diphenyl-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)benzimidazol-2-ylidene]platinum?

The canonical SMILES for [1-[3-[[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(1,3-diphenyl-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)benzimidazol-2-ylidene]platinum is Cc1cc(-n2c3[c-]c(Oc4[c-]c(-n5c(=[Pt])n(-c6c(-c7ccccc7)c7c8c(c6-c6ccccc6)CCCC8CCC7)c6ccccc65)ccc4)ccc3c3ccccc32)ncc1-c1ccc(C(C)(C)C)cc1.

What is the InChIKey of [1-[3-[[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(1,3-diphenyl-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)benzimidazol-2-ylidene]platinum?

The InChIKey is ZKIADHUICWEDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H54N4O.Pt/c1-43-38-61(67-41-56(43)44-32-34-48(35-33-44)66(2,3)4)70-57-29-12-11-26-52(57)53-37-36-51(40-60(53)70)71-50-25-17-24-49(39-50)68-42-69(59-31-14-13-30-58(59)68)65-63(46-18-7-5-8-19-46)54-27-15-22-45-23-16-28-55(62(45)54)64(65)47-20-9-6-10-21-47;/h5-14,17-21,24-26,29-38,41,45H,15-16,22-23,27-28H2,1-4H3;/q-2;.

What are the key properties of [1-[3-[[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(1,3-diphenyl-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)benzimidazol-2-ylidene]platinum?

[1-[3-[[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(1,3-diphenyl-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)benzimidazol-2-ylidene]platinum has a molecular weight of 1114.26 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-[3-[[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(1,3-diphenyl-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)benzimidazol-2-ylidene]platinum is sourced from PubChem (CID 171056859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).