[2-[5-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-4-hydroxythiophen-3-yl]phenyl]-[4-[2-(4-hydroxythiophen-3-yl)phenyl]oxoniobutyl]oxidanium;hafnium;methanidylbenzene

C74H82HfO4S2 — CID 153493811

About [2-[5-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-4-hydroxythiophen-3-yl]phenyl]-[4-[2-(4-hydroxythiophen-3-yl)phenyl]oxoniobutyl]oxidanium;hafnium;methanidylbenzene

[2-[5-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-4-hydroxythiophen-3-yl]phenyl]-[4-[2-(4-hydroxythiophen-3-yl)phenyl]oxoniobutyl]oxidanium;hafnium;methanidylbenzene (PubChem CID 153493811) has the molecular formula C74H82HfO4S2 and a molecular weight of 1278.09 g/mol. Its IUPAC name is [2-[5-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-4-hydroxythiophen-3-yl]phenyl]-[4-[2-(4-hydroxythiophen-3-yl)phenyl]oxoniobutyl]oxidanium;hafnium;methanidylbenzene.

Molecular Properties

• Compound Name: [2-[5-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-4-hydroxythiophen-3-yl]phenyl]-[4-[2-(4-hydroxythiophen-3-yl)phenyl]oxoniobutyl]oxidanium;hafnium;methanidylbenzene
• PubChem CID: 153493811
• Molecular Formula: C74H82HfO4S2
• Molecular Weight: 1278.09 g/mol
• Exact Mass: 1278.51
• IUPAC Name: [2-[5-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-4-hydroxythiophen-3-yl]phenyl]-[4-[2-(4-hydroxythiophen-3-yl)phenyl]oxoniobutyl]oxidanium;hafnium;methanidylbenzene
• SMILES: CC(C)(C)c1cc(-c2c3cc(C(C)(C)C)ccc3c(-c3scc(-c4ccccc4[OH+]CCCC[OH+]c4ccccc4-c4cscc4O)c3O)c3ccc(C(C)(C)C)cc23)cc(C(C)(C)C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf]
• InChI: InChI=1S/C60H66O4S2.2C7H7.Hf/c1-57(2,3)38-23-25-44-46(32-38)53(37-29-40(59(7,8)9)31-41(30-37)60(10,11)12)47-33-39(58(4,5)6)24-26-45(47)54(44)56-55(62)49(35-66-56)43-20-14-16-22-52(43)64-28-18-17-27-63-51-21-15-13-19-42(51)48-34-65-36-50(48)61;2*1-7-5-3-2-4-6-7;/h13-16,19-26,29-36,61-62H,17-18,27-28H2,1-12H3;2*2-6H,1H2;/q;2*-1;/p+2
• InChIKey: IFVXYPTXAYIJIG-UHFFFAOYSA-P
• XLogP: 21.08
• TPSA: 66.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1278.09
LogP ≤ 5	21.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', '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]-4-hydroxythiophen-3-yl]phenyl]-[4-[2-(4-hydroxythiophen-3-yl)phenyl]oxoniobutyl]oxidanium;hafnium;methanidylbenzene?

The IUPAC name of [2-[5-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-4-hydroxythiophen-3-yl]phenyl]-[4-[2-(4-hydroxythiophen-3-yl)phenyl]oxoniobutyl]oxidanium;hafnium;methanidylbenzene (CID 153493811) is [2-[5-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-4-hydroxythiophen-3-yl]phenyl]-[4-[2-(4-hydroxythiophen-3-yl)phenyl]oxoniobutyl]oxidanium;hafnium;methanidylbenzene.

What is the SMILES notation for [2-[5-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-4-hydroxythiophen-3-yl]phenyl]-[4-[2-(4-hydroxythiophen-3-yl)phenyl]oxoniobutyl]oxidanium;hafnium;methanidylbenzene?

The canonical SMILES for [2-[5-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-4-hydroxythiophen-3-yl]phenyl]-[4-[2-(4-hydroxythiophen-3-yl)phenyl]oxoniobutyl]oxidanium;hafnium;methanidylbenzene is CC(C)(C)c1cc(-c2c3cc(C(C)(C)C)ccc3c(-c3scc(-c4ccccc4[OH+]CCCC[OH+]c4ccccc4-c4cscc4O)c3O)c3ccc(C(C)(C)C)cc23)cc(C(C)(C)C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf].

What is the InChIKey of [2-[5-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-4-hydroxythiophen-3-yl]phenyl]-[4-[2-(4-hydroxythiophen-3-yl)phenyl]oxoniobutyl]oxidanium;hafnium;methanidylbenzene?

The InChIKey is IFVXYPTXAYIJIG-UHFFFAOYSA-P. The full InChI is InChI=1S/C60H66O4S2.2C7H7.Hf/c1-57(2,3)38-23-25-44-46(32-38)53(37-29-40(59(7,8)9)31-41(30-37)60(10,11)12)47-33-39(58(4,5)6)24-26-45(47)54(44)56-55(62)49(35-66-56)43-20-14-16-22-52(43)64-28-18-17-27-63-51-21-15-13-19-42(51)48-34-65-36-50(48)61;2*1-7-5-3-2-4-6-7;/h13-16,19-26,29-36,61-62H,17-18,27-28H2,1-12H3;2*2-6H,1H2;/q;2*-1;/p+2.

What are the key properties of [2-[5-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-4-hydroxythiophen-3-yl]phenyl]-[4-[2-(4-hydroxythiophen-3-yl)phenyl]oxoniobutyl]oxidanium;hafnium;methanidylbenzene?

[2-[5-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-4-hydroxythiophen-3-yl]phenyl]-[4-[2-(4-hydroxythiophen-3-yl)phenyl]oxoniobutyl]oxidanium;hafnium;methanidylbenzene has a molecular weight of 1278.09 g/mol, XLogP of 21.08, 11 rotatable bonds, 2 hydrogen bond donors, and 4 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]-4-hydroxythiophen-3-yl]phenyl]-[4-[2-(4-hydroxythiophen-3-yl)phenyl]oxoniobutyl]oxidanium;hafnium;methanidylbenzene is sourced from PubChem (CID 153493811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).