[1-(3-tert-butylphenyl)-3-[3-[[9-(4-tert-butyl-2-pyridinyl)-3-phenyl-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum

C50H42N4OPt-2 — CID 168799894

About [1-(3-tert-butylphenyl)-3-[3-[[9-(4-tert-butyl-2-pyridinyl)-3-phenyl-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum

[1-(3-tert-butylphenyl)-3-[3-[[9-(4-tert-butyl-2-pyridinyl)-3-phenyl-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum (PubChem CID 168799894) has the molecular formula C50H42N4OPt-2 and a molecular weight of 909.99 g/mol. Its IUPAC name is [1-(3-tert-butylphenyl)-3-[3-[[9-(4-tert-butyl-2-pyridinyl)-3-phenyl-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum.

Molecular Properties

• Compound Name: [1-(3-tert-butylphenyl)-3-[3-[[9-(4-tert-butyl-2-pyridinyl)-3-phenyl-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum
• PubChem CID: 168799894
• Molecular Formula: C50H42N4OPt-2
• Molecular Weight: 909.99 g/mol
• Exact Mass: 909.30
• IUPAC Name: [1-(3-tert-butylphenyl)-3-[3-[[9-(4-tert-butyl-2-pyridinyl)-3-phenyl-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum
• SMILES: CC(C)(C)c1cccc(-n2c(=[Pt])n(-c3[c-]c(Oc4[c-]c5c(cc4-c4ccccc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3ccccc32)c1
• InChI: InChI=1S/C50H42N4O.Pt/c1-49(2,3)35-18-14-19-37(28-35)52-33-53(45-25-13-12-24-44(45)52)38-20-15-21-39(30-38)55-47-32-46-42(31-41(47)34-16-8-7-9-17-34)40-22-10-11-23-43(40)54(46)48-29-36(26-27-51-48)50(4,5)6;/h7-29,31H,1-6H3;/q-2
• InChIKey: MPQOTTQONZVGMI-UHFFFAOYSA-N
• XLogP: 12.65
• TPSA: 36.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.99
LogP ≤ 5	12.65
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-tert-butylphenyl)-3-[3-[[9-(4-tert-butyl-2-pyridinyl)-3-phenyl-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum?

The IUPAC name of [1-(3-tert-butylphenyl)-3-[3-[[9-(4-tert-butyl-2-pyridinyl)-3-phenyl-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum (CID 168799894) is [1-(3-tert-butylphenyl)-3-[3-[[9-(4-tert-butyl-2-pyridinyl)-3-phenyl-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum.

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

The canonical SMILES for [1-(3-tert-butylphenyl)-3-[3-[[9-(4-tert-butyl-2-pyridinyl)-3-phenyl-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum is CC(C)(C)c1cccc(-n2c(=[Pt])n(-c3[c-]c(Oc4[c-]c5c(cc4-c4ccccc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3ccccc32)c1.

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

The InChIKey is MPQOTTQONZVGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42N4O.Pt/c1-49(2,3)35-18-14-19-37(28-35)52-33-53(45-25-13-12-24-44(45)52)38-20-15-21-39(30-38)55-47-32-46-42(31-41(47)34-16-8-7-9-17-34)40-22-10-11-23-43(40)54(46)48-29-36(26-27-51-48)50(4,5)6;/h7-29,31H,1-6H3;/q-2;.

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

[1-(3-tert-butylphenyl)-3-[3-[[9-(4-tert-butyl-2-pyridinyl)-3-phenyl-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum has a molecular weight of 909.99 g/mol, XLogP of 12.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-tert-butylphenyl)-3-[3-[[9-(4-tert-butyl-2-pyridinyl)-3-phenyl-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum is sourced from PubChem (CID 168799894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).