4,7-ditert-butyl-2-[9,9-dimethyl-10-(4-methyl-2-pyridinyl)-2,6-di(propan-2-yl)-4H-acridin-4-id-3-yl]quinoline-8-thiolate;platinum(2+)

C44H51N3PtS — CID 171579897

About 4,7-ditert-butyl-2-[9,9-dimethyl-10-(4-methyl-2-pyridinyl)-2,6-di(propan-2-yl)-4H-acridin-4-id-3-yl]quinoline-8-thiolate;platinum(2+)

4,7-ditert-butyl-2-[9,9-dimethyl-10-(4-methyl-2-pyridinyl)-2,6-di(propan-2-yl)-4H-acridin-4-id-3-yl]quinoline-8-thiolate;platinum(2+) (PubChem CID 171579897) has the molecular formula C44H51N3PtS and a molecular weight of 849.06 g/mol. Its IUPAC name is 4,7-ditert-butyl-2-[9,9-dimethyl-10-(4-methyl-2-pyridinyl)-2,6-di(propan-2-yl)-4H-acridin-4-id-3-yl]quinoline-8-thiolate;platinum(2+).

Molecular Properties

• Compound Name: 4,7-ditert-butyl-2-[9,9-dimethyl-10-(4-methyl-2-pyridinyl)-2,6-di(propan-2-yl)-4H-acridin-4-id-3-yl]quinoline-8-thiolate;platinum(2+)
• PubChem CID: 171579897
• Molecular Formula: C44H51N3PtS
• Molecular Weight: 849.06 g/mol
• Exact Mass: 848.35
• IUPAC Name: 4,7-ditert-butyl-2-[9,9-dimethyl-10-(4-methyl-2-pyridinyl)-2,6-di(propan-2-yl)-4H-acridin-4-id-3-yl]quinoline-8-thiolate;platinum(2+)
• SMILES: Cc1ccnc(N2c3[c-]c(-c4cc(C(C)(C)C)c5ccc(C(C)(C)C)c([S-])c5n4)c(C(C)C)cc3C(C)(C)c3ccc(C(C)C)cc32)c1.[Pt+2]
• InChI: InChI=1S/C44H52N3S.Pt/c1-25(2)28-14-16-32-37(21-28)47(39-20-27(5)18-19-45-39)38-23-31(30(26(3)4)22-35(38)44(32,12)13)36-24-34(43(9,10)11)29-15-17-33(42(6,7)8)41(48)40(29)46-36;/h14-22,24-26,48H,1-13H3;/q-1;+2/p-1
• InChIKey: FTQAHFOTWCPXNW-UHFFFAOYSA-M
• XLogP: 12.26
• TPSA: 29.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.06
LogP ≤ 5	12.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,7-ditert-butyl-2-[9,9-dimethyl-10-(4-methyl-2-pyridinyl)-2,6-di(propan-2-yl)-4H-acridin-4-id-3-yl]quinoline-8-thiolate;platinum(2+)?

The IUPAC name of 4,7-ditert-butyl-2-[9,9-dimethyl-10-(4-methyl-2-pyridinyl)-2,6-di(propan-2-yl)-4H-acridin-4-id-3-yl]quinoline-8-thiolate;platinum(2+) (CID 171579897) is 4,7-ditert-butyl-2-[9,9-dimethyl-10-(4-methyl-2-pyridinyl)-2,6-di(propan-2-yl)-4H-acridin-4-id-3-yl]quinoline-8-thiolate;platinum(2+).

What is the SMILES notation for 4,7-ditert-butyl-2-[9,9-dimethyl-10-(4-methyl-2-pyridinyl)-2,6-di(propan-2-yl)-4H-acridin-4-id-3-yl]quinoline-8-thiolate;platinum(2+)?

The canonical SMILES for 4,7-ditert-butyl-2-[9,9-dimethyl-10-(4-methyl-2-pyridinyl)-2,6-di(propan-2-yl)-4H-acridin-4-id-3-yl]quinoline-8-thiolate;platinum(2+) is Cc1ccnc(N2c3[c-]c(-c4cc(C(C)(C)C)c5ccc(C(C)(C)C)c([S-])c5n4)c(C(C)C)cc3C(C)(C)c3ccc(C(C)C)cc32)c1.[Pt+2].

What is the InChIKey of 4,7-ditert-butyl-2-[9,9-dimethyl-10-(4-methyl-2-pyridinyl)-2,6-di(propan-2-yl)-4H-acridin-4-id-3-yl]quinoline-8-thiolate;platinum(2+)?

The InChIKey is FTQAHFOTWCPXNW-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H52N3S.Pt/c1-25(2)28-14-16-32-37(21-28)47(39-20-27(5)18-19-45-39)38-23-31(30(26(3)4)22-35(38)44(32,12)13)36-24-34(43(9,10)11)29-15-17-33(42(6,7)8)41(48)40(29)46-36;/h14-22,24-26,48H,1-13H3;/q-1;+2/p-1.

What are the key properties of 4,7-ditert-butyl-2-[9,9-dimethyl-10-(4-methyl-2-pyridinyl)-2,6-di(propan-2-yl)-4H-acridin-4-id-3-yl]quinoline-8-thiolate;platinum(2+)?

4,7-ditert-butyl-2-[9,9-dimethyl-10-(4-methyl-2-pyridinyl)-2,6-di(propan-2-yl)-4H-acridin-4-id-3-yl]quinoline-8-thiolate;platinum(2+) has a molecular weight of 849.06 g/mol, XLogP of 12.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-ditert-butyl-2-[9,9-dimethyl-10-(4-methyl-2-pyridinyl)-2,6-di(propan-2-yl)-4H-acridin-4-id-3-yl]quinoline-8-thiolate;platinum(2+) is sourced from PubChem (CID 171579897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).