5-[5-(2,7-ditert-butylanthracen-9-yl)pyrrol-1-id-2-yl]-2,3-dimethyl-1,3,4-thiadiazol-3-ium;hafnium;methanidylbenzene

C51H54HfN3S-3 — CID 162784803

About 5-[5-(2,7-ditert-butylanthracen-9-yl)pyrrol-1-id-2-yl]-2,3-dimethyl-1,3,4-thiadiazol-3-ium;hafnium;methanidylbenzene

5-[5-(2,7-ditert-butylanthracen-9-yl)pyrrol-1-id-2-yl]-2,3-dimethyl-1,3,4-thiadiazol-3-ium;hafnium;methanidylbenzene (PubChem CID 162784803) has the molecular formula C51H54HfN3S-3 and a molecular weight of 919.57 g/mol. Its IUPAC name is 5-[5-(2,7-ditert-butylanthracen-9-yl)pyrrol-1-id-2-yl]-2,3-dimethyl-1,3,4-thiadiazol-3-ium;hafnium;methanidylbenzene.

Molecular Properties

• Compound Name: 5-[5-(2,7-ditert-butylanthracen-9-yl)pyrrol-1-id-2-yl]-2,3-dimethyl-1,3,4-thiadiazol-3-ium;hafnium;methanidylbenzene
• PubChem CID: 162784803
• Molecular Formula: C51H54HfN3S-3
• Molecular Weight: 919.57 g/mol
• Exact Mass: 920.35
• IUPAC Name: 5-[5-(2,7-ditert-butylanthracen-9-yl)pyrrol-1-id-2-yl]-2,3-dimethyl-1,3,4-thiadiazol-3-ium;hafnium;methanidylbenzene
• SMILES: Cc1sc(-c2ccc(-c3c4cc(C(C)(C)C)ccc4cc4ccc(C(C)(C)C)cc34)[n-]2)n[n+]1C.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf]
• InChI: InChI=1S/C30H33N3S.3C7H7.Hf/c1-18-33(8)32-28(34-18)26-14-13-25(31-26)27-23-16-21(29(2,3)4)11-9-19(23)15-20-10-12-22(17-24(20)27)30(5,6)7;3*1-7-5-3-2-4-6-7;/h9-17H,1-8H3;3*2-6H,1H2;/q;3*-1
• InChIKey: AGGGKGFUMFDFEB-UHFFFAOYSA-N
• XLogP: 13.07
• TPSA: 30.87 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.57
LogP ≤ 5	13.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2,7-ditert-butylanthracen-9-yl)pyrrol-1-id-2-yl]-2,3-dimethyl-1,3,4-thiadiazol-3-ium;hafnium;methanidylbenzene?

The IUPAC name of 5-[5-(2,7-ditert-butylanthracen-9-yl)pyrrol-1-id-2-yl]-2,3-dimethyl-1,3,4-thiadiazol-3-ium;hafnium;methanidylbenzene (CID 162784803) is 5-[5-(2,7-ditert-butylanthracen-9-yl)pyrrol-1-id-2-yl]-2,3-dimethyl-1,3,4-thiadiazol-3-ium;hafnium;methanidylbenzene.

What is the SMILES notation for 5-[5-(2,7-ditert-butylanthracen-9-yl)pyrrol-1-id-2-yl]-2,3-dimethyl-1,3,4-thiadiazol-3-ium;hafnium;methanidylbenzene?

The canonical SMILES for 5-[5-(2,7-ditert-butylanthracen-9-yl)pyrrol-1-id-2-yl]-2,3-dimethyl-1,3,4-thiadiazol-3-ium;hafnium;methanidylbenzene is Cc1sc(-c2ccc(-c3c4cc(C(C)(C)C)ccc4cc4ccc(C(C)(C)C)cc34)[n-]2)n[n+]1C.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf].

What is the InChIKey of 5-[5-(2,7-ditert-butylanthracen-9-yl)pyrrol-1-id-2-yl]-2,3-dimethyl-1,3,4-thiadiazol-3-ium;hafnium;methanidylbenzene?

The InChIKey is AGGGKGFUMFDFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3S.3C7H7.Hf/c1-18-33(8)32-28(34-18)26-14-13-25(31-26)27-23-16-21(29(2,3)4)11-9-19(23)15-20-10-12-22(17-24(20)27)30(5,6)7;3*1-7-5-3-2-4-6-7;/h9-17H,1-8H3;3*2-6H,1H2;/q;3*-1;.

What are the key properties of 5-[5-(2,7-ditert-butylanthracen-9-yl)pyrrol-1-id-2-yl]-2,3-dimethyl-1,3,4-thiadiazol-3-ium;hafnium;methanidylbenzene?

5-[5-(2,7-ditert-butylanthracen-9-yl)pyrrol-1-id-2-yl]-2,3-dimethyl-1,3,4-thiadiazol-3-ium;hafnium;methanidylbenzene has a molecular weight of 919.57 g/mol, XLogP of 13.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(2,7-ditert-butylanthracen-9-yl)pyrrol-1-id-2-yl]-2,3-dimethyl-1,3,4-thiadiazol-3-ium;hafnium;methanidylbenzene is sourced from PubChem (CID 162784803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).