2-[5-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]pyrrol-1-id-2-yl]pyridine;2-[5-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-1H-pyrrol-2-yl]pyridine;hafnium;methanidylbenzene;zirconium(4+)

C139H152HfN4Zr-4 — CID 163716401

About 2-[5-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]pyrrol-1-id-2-yl]pyridine;2-[5-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-1H-pyrrol-2-yl]pyridine;hafnium;methanidylbenzene;zirconium(4+)

2-[5-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]pyrrol-1-id-2-yl]pyridine;2-[5-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-1H-pyrrol-2-yl]pyridine;hafnium;methanidylbenzene;zirconium(4+) (PubChem CID 163716401) has the molecular formula C139H152HfN4Zr-4 and a molecular weight of 2148.49 g/mol. Its IUPAC name is 2-[5-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]pyrrol-1-id-2-yl]pyridine;2-[5-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-1H-pyrrol-2-yl]pyridine;hafnium;methanidylbenzene;zirconium(4+).

Molecular Properties

• Compound Name: 2-[5-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]pyrrol-1-id-2-yl]pyridine;2-[5-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-1H-pyrrol-2-yl]pyridine;hafnium;methanidylbenzene;zirconium(4+)
• PubChem CID: 163716401
• Molecular Formula: C139H152HfN4Zr-4
• Molecular Weight: 2148.49 g/mol
• Exact Mass: 2147.06
• IUPAC Name: 2-[5-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]pyrrol-1-id-2-yl]pyridine;2-[5-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-1H-pyrrol-2-yl]pyridine;hafnium;methanidylbenzene;zirconium(4+)
• SMILES: CC(C)(C)c1cc(-c2c3cc(C(C)(C)C)ccc3c(-c3ccc(-c4ccccn4)[n-]3)c3ccc(C(C)(C)C)cc23)cc(C(C)(C)C)c1.CC(C)(C)c1cc(-c2c3cc(C(C)(C)C)ccc3c(-c3ccc(-c4ccccn4)[nH]3)c3ccc(C(C)(C)C)cc23)cc(C(C)(C)C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf].[Zr+4]
• InChI: InChI=1S/C45H52N2.C45H51N2.7C7H7.Hf.Zr/c2*1-42(2,3)29-16-18-33-35(26-29)40(28-23-31(44(7,8)9)25-32(24-28)45(10,11)12)36-27-30(43(4,5)6)17-19-34(36)41(33)39-21-20-38(47-39)37-15-13-14-22-46-37;7*1-7-5-3-2-4-6-7;;/h13-27,47H,1-12H3;13-27H,1-12H3;7*2-6H,1H2;;/q;8*-1;;+4
• InChIKey: OUIBMMVSHLVTCX-UHFFFAOYSA-N
• XLogP: 38.52
• TPSA: 55.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2148.49
LogP ≤ 5	38.52
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]pyrrol-1-id-2-yl]pyridine;2-[5-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-1H-pyrrol-2-yl]pyridine;hafnium;methanidylbenzene;zirconium(4+)?

The IUPAC name of 2-[5-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]pyrrol-1-id-2-yl]pyridine;2-[5-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-1H-pyrrol-2-yl]pyridine;hafnium;methanidylbenzene;zirconium(4+) (CID 163716401) is 2-[5-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]pyrrol-1-id-2-yl]pyridine;2-[5-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-1H-pyrrol-2-yl]pyridine;hafnium;methanidylbenzene;zirconium(4+).

What is the SMILES notation for 2-[5-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]pyrrol-1-id-2-yl]pyridine;2-[5-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-1H-pyrrol-2-yl]pyridine;hafnium;methanidylbenzene;zirconium(4+)?

The canonical SMILES for 2-[5-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]pyrrol-1-id-2-yl]pyridine;2-[5-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-1H-pyrrol-2-yl]pyridine;hafnium;methanidylbenzene;zirconium(4+) is CC(C)(C)c1cc(-c2c3cc(C(C)(C)C)ccc3c(-c3ccc(-c4ccccn4)[n-]3)c3ccc(C(C)(C)C)cc23)cc(C(C)(C)C)c1.CC(C)(C)c1cc(-c2c3cc(C(C)(C)C)ccc3c(-c3ccc(-c4ccccn4)[nH]3)c3ccc(C(C)(C)C)cc23)cc(C(C)(C)C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf].[Zr+4].

What is the InChIKey of 2-[5-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]pyrrol-1-id-2-yl]pyridine;2-[5-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-1H-pyrrol-2-yl]pyridine;hafnium;methanidylbenzene;zirconium(4+)?

The InChIKey is OUIBMMVSHLVTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52N2.C45H51N2.7C7H7.Hf.Zr/c2*1-42(2,3)29-16-18-33-35(26-29)40(28-23-31(44(7,8)9)25-32(24-28)45(10,11)12)36-27-30(43(4,5)6)17-19-34(36)41(33)39-21-20-38(47-39)37-15-13-14-22-46-37;7*1-7-5-3-2-4-6-7;;/h13-27,47H,1-12H3;13-27H,1-12H3;7*2-6H,1H2;;/q;8*-1;;+4.

What are the key properties of 2-[5-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]pyrrol-1-id-2-yl]pyridine;2-[5-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-1H-pyrrol-2-yl]pyridine;hafnium;methanidylbenzene;zirconium(4+)?

2-[5-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]pyrrol-1-id-2-yl]pyridine;2-[5-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-1H-pyrrol-2-yl]pyridine;hafnium;methanidylbenzene;zirconium(4+) has a molecular weight of 2148.49 g/mol, XLogP of 38.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]pyrrol-1-id-2-yl]pyridine;2-[5-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-1H-pyrrol-2-yl]pyridine;hafnium;methanidylbenzene;zirconium(4+) is sourced from PubChem (CID 163716401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).