[1-[3-[10'-(4-tert-butylphenyl)-10-(4-tert-butyl-2-pyridinyl)spiro[4H-acridin-4-ide-9,9'-acridine]-3-yl]oxybenzene-2-id-1-yl]-3-(3,5-ditert-butylphenyl)benzimidazol-2-ylidene]platinum

C₇₁H₆₇N₅OPt-2 — CID 168796817

About [1-[3-[10'-(4-tert-butylphenyl)-10-(4-tert-butyl-2-pyridinyl)spiro[4H-acridin-4-ide-9,9'-acridine]-3-yl]oxybenzene-2-id-1-yl]-3-(3,5-ditert-butylphenyl)benzimidazol-2-ylidene]platinum

[1-[3-[10'-(4-tert-butylphenyl)-10-(4-tert-butyl-2-pyridinyl)spiro[4H-acridin-4-ide-9,9'-acridine]-3-yl]oxybenzene-2-id-1-yl]-3-(3,5-ditert-butylphenyl)benzimidazol-2-ylidene]platinum (PubChem CID 168796817) has the molecular formula C₇₁H₆₇N₅OPt-2 and a molecular weight of 1201.43 g/mol. Its IUPAC name is [1-[3-[10'-(4-tert-butylphenyl)-10-(4-tert-butyl-2-pyridinyl)spiro[4H-acridin-4-ide-9,9'-acridine]-3-yl]oxybenzene-2-id-1-yl]-3-(3,5-ditert-butylphenyl)benzimidazol-2-ylidene]platinum.

Molecular Properties

• Compound Name: [1-[3-[10'-(4-tert-butylphenyl)-10-(4-tert-butyl-2-pyridinyl)spiro[4H-acridin-4-ide-9,9'-acridine]-3-yl]oxybenzene-2-id-1-yl]-3-(3,5-ditert-butylphenyl)benzimidazol-2-ylidene]platinum
• PubChem CID: 168796817
• Molecular Formula: C₇₁H₆₇N₅OPt-2
• Molecular Weight: 1201.43 g/mol
• Exact Mass: 1200.50
• IUPAC Name: [1-[3-[10'-(4-tert-butylphenyl)-10-(4-tert-butyl-2-pyridinyl)spiro[4H-acridin-4-ide-9,9'-acridine]-3-yl]oxybenzene-2-id-1-yl]-3-(3,5-ditert-butylphenyl)benzimidazol-2-ylidene]platinum
• SMILES: CC(C)(C)c1ccc(N2c3ccccc3C3(c4ccc(Oc5[c-]c(-n6c(=[Pt])n(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c7ccccc76)ccc5)[c-]c4N(c4cc(C(C)(C)C)ccn4)c4ccccc43)c3ccccc32)cc1
• InChI: InChI=1S/C71H67N5O.Pt/c1-67(2,3)47-32-34-51(35-33-47)75-60-27-16-13-24-56(60)71(57-25-14-17-28-61(57)75)58-26-15-18-29-62(58)76(66-43-48(38-39-72-66)68(4,5)6)65-45-55(36-37-59(65)71)77-54-23-21-22-52(44-54)73-46-74(64-31-20-19-30-63(64)73)53-41-49(69(7,8)9)40-50(42-53)70(10,11)12;/h13-43H,1-12H3;/q-2
• InChIKey: HUSMJBUJEXJSOZ-UHFFFAOYSA-N
• XLogP: 18.43
• TPSA: 38.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1201.43
LogP ≤ 5	18.43
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-[10'-(4-tert-butylphenyl)-10-(4-tert-butyl-2-pyridinyl)spiro[4H-acridin-4-ide-9,9'-acridine]-3-yl]oxybenzene-2-id-1-yl]-3-(3,5-ditert-butylphenyl)benzimidazol-2-ylidene]platinum?

The IUPAC name of [1-[3-[10'-(4-tert-butylphenyl)-10-(4-tert-butyl-2-pyridinyl)spiro[4H-acridin-4-ide-9,9'-acridine]-3-yl]oxybenzene-2-id-1-yl]-3-(3,5-ditert-butylphenyl)benzimidazol-2-ylidene]platinum (CID 168796817) is [1-[3-[10'-(4-tert-butylphenyl)-10-(4-tert-butyl-2-pyridinyl)spiro[4H-acridin-4-ide-9,9'-acridine]-3-yl]oxybenzene-2-id-1-yl]-3-(3,5-ditert-butylphenyl)benzimidazol-2-ylidene]platinum.

What is the SMILES notation for [1-[3-[10'-(4-tert-butylphenyl)-10-(4-tert-butyl-2-pyridinyl)spiro[4H-acridin-4-ide-9,9'-acridine]-3-yl]oxybenzene-2-id-1-yl]-3-(3,5-ditert-butylphenyl)benzimidazol-2-ylidene]platinum?

The canonical SMILES for [1-[3-[10'-(4-tert-butylphenyl)-10-(4-tert-butyl-2-pyridinyl)spiro[4H-acridin-4-ide-9,9'-acridine]-3-yl]oxybenzene-2-id-1-yl]-3-(3,5-ditert-butylphenyl)benzimidazol-2-ylidene]platinum is CC(C)(C)c1ccc(N2c3ccccc3C3(c4ccc(Oc5[c-]c(-n6c(=[Pt])n(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c7ccccc76)ccc5)[c-]c4N(c4cc(C(C)(C)C)ccn4)c4ccccc43)c3ccccc32)cc1.

What is the InChIKey of [1-[3-[10'-(4-tert-butylphenyl)-10-(4-tert-butyl-2-pyridinyl)spiro[4H-acridin-4-ide-9,9'-acridine]-3-yl]oxybenzene-2-id-1-yl]-3-(3,5-ditert-butylphenyl)benzimidazol-2-ylidene]platinum?

The InChIKey is HUSMJBUJEXJSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H67N5O.Pt/c1-67(2,3)47-32-34-51(35-33-47)75-60-27-16-13-24-56(60)71(57-25-14-17-28-61(57)75)58-26-15-18-29-62(58)76(66-43-48(38-39-72-66)68(4,5)6)65-45-55(36-37-59(65)71)77-54-23-21-22-52(44-54)73-46-74(64-31-20-19-30-63(64)73)53-41-49(69(7,8)9)40-50(42-53)70(10,11)12;/h13-43H,1-12H3;/q-2;.

What are the key properties of [1-[3-[10'-(4-tert-butylphenyl)-10-(4-tert-butyl-2-pyridinyl)spiro[4H-acridin-4-ide-9,9'-acridine]-3-yl]oxybenzene-2-id-1-yl]-3-(3,5-ditert-butylphenyl)benzimidazol-2-ylidene]platinum?

[1-[3-[10'-(4-tert-butylphenyl)-10-(4-tert-butyl-2-pyridinyl)spiro[4H-acridin-4-ide-9,9'-acridine]-3-yl]oxybenzene-2-id-1-yl]-3-(3,5-ditert-butylphenyl)benzimidazol-2-ylidene]platinum has a molecular weight of 1201.43 g/mol, XLogP of 18.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[10'-(4-tert-butylphenyl)-10-(4-tert-butyl-2-pyridinyl)spiro[4H-acridin-4-ide-9,9'-acridine]-3-yl]oxybenzene-2-id-1-yl]-3-(3,5-ditert-butylphenyl)benzimidazol-2-ylidene]platinum is sourced from PubChem (CID 168796817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168796817 — identifiers, structure, computed properties (public domain)

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