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

C66H78HfO4S2 — CID 153493750

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

[2-[5-(3,5-ditert-butylphenyl)-4-hydroxythiophen-3-yl]phenyl]-[4-[2-[5-(3,5-ditert-butylphenyl)-4-hydroxythiophen-3-yl]phenyl]oxoniobutyl]oxidanium;hafnium;methanidylbenzene (PubChem CID 153493750) has the molecular formula C66H78HfO4S2 and a molecular weight of 1177.97 g/mol. Its IUPAC name is [2-[5-(3,5-ditert-butylphenyl)-4-hydroxythiophen-3-yl]phenyl]-[4-[2-[5-(3,5-ditert-butylphenyl)-4-hydroxythiophen-3-yl]phenyl]oxoniobutyl]oxidanium;hafnium;methanidylbenzene.

Molecular Properties

• Compound Name: [2-[5-(3,5-ditert-butylphenyl)-4-hydroxythiophen-3-yl]phenyl]-[4-[2-[5-(3,5-ditert-butylphenyl)-4-hydroxythiophen-3-yl]phenyl]oxoniobutyl]oxidanium;hafnium;methanidylbenzene
• PubChem CID: 153493750
• Molecular Formula: C66H78HfO4S2
• Molecular Weight: 1177.97 g/mol
• Exact Mass: 1178.48
• IUPAC Name: [2-[5-(3,5-ditert-butylphenyl)-4-hydroxythiophen-3-yl]phenyl]-[4-[2-[5-(3,5-ditert-butylphenyl)-4-hydroxythiophen-3-yl]phenyl]oxoniobutyl]oxidanium;hafnium;methanidylbenzene
• SMILES: CC(C)(C)c1cc(-c2scc(-c3ccccc3[OH+]CCCC[OH+]c3ccccc3-c3csc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3O)c2O)cc(C(C)(C)C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf]
• InChI: InChI=1S/C52H62O4S2.2C7H7.Hf/c1-49(2,3)35-25-33(26-36(29-35)50(4,5)6)47-45(53)41(31-57-47)39-19-13-15-21-43(39)55-23-17-18-24-56-44-22-16-14-20-40(44)42-32-58-48(46(42)54)34-27-37(51(7,8)9)30-38(28-34)52(10,11)12;2*1-7-5-3-2-4-6-7;/h13-16,19-22,25-32,53-54H,17-18,23-24H2,1-12H3;2*2-6H,1H2;/q;2*-1;/p+2
• InChIKey: SRCGWBCMKJWLJX-UHFFFAOYSA-P
• XLogP: 18.78
• TPSA: 66.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1177.97
LogP ≤ 5	18.78
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'}

Frequently Asked Questions

What is the IUPAC name of [2-[5-(3,5-ditert-butylphenyl)-4-hydroxythiophen-3-yl]phenyl]-[4-[2-[5-(3,5-ditert-butylphenyl)-4-hydroxythiophen-3-yl]phenyl]oxoniobutyl]oxidanium;hafnium;methanidylbenzene?

The IUPAC name of [2-[5-(3,5-ditert-butylphenyl)-4-hydroxythiophen-3-yl]phenyl]-[4-[2-[5-(3,5-ditert-butylphenyl)-4-hydroxythiophen-3-yl]phenyl]oxoniobutyl]oxidanium;hafnium;methanidylbenzene (CID 153493750) is [2-[5-(3,5-ditert-butylphenyl)-4-hydroxythiophen-3-yl]phenyl]-[4-[2-[5-(3,5-ditert-butylphenyl)-4-hydroxythiophen-3-yl]phenyl]oxoniobutyl]oxidanium;hafnium;methanidylbenzene.

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

The canonical SMILES for [2-[5-(3,5-ditert-butylphenyl)-4-hydroxythiophen-3-yl]phenyl]-[4-[2-[5-(3,5-ditert-butylphenyl)-4-hydroxythiophen-3-yl]phenyl]oxoniobutyl]oxidanium;hafnium;methanidylbenzene is CC(C)(C)c1cc(-c2scc(-c3ccccc3[OH+]CCCC[OH+]c3ccccc3-c3csc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3O)c2O)cc(C(C)(C)C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf].

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

The InChIKey is SRCGWBCMKJWLJX-UHFFFAOYSA-P. The full InChI is InChI=1S/C52H62O4S2.2C7H7.Hf/c1-49(2,3)35-25-33(26-36(29-35)50(4,5)6)47-45(53)41(31-57-47)39-19-13-15-21-43(39)55-23-17-18-24-56-44-22-16-14-20-40(44)42-32-58-48(46(42)54)34-27-37(51(7,8)9)30-38(28-34)52(10,11)12;2*1-7-5-3-2-4-6-7;/h13-16,19-22,25-32,53-54H,17-18,23-24H2,1-12H3;2*2-6H,1H2;/q;2*-1;/p+2.

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

[2-[5-(3,5-ditert-butylphenyl)-4-hydroxythiophen-3-yl]phenyl]-[4-[2-[5-(3,5-ditert-butylphenyl)-4-hydroxythiophen-3-yl]phenyl]oxoniobutyl]oxidanium;hafnium;methanidylbenzene has a molecular weight of 1177.97 g/mol, XLogP of 18.78, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-(3,5-ditert-butylphenyl)-4-hydroxythiophen-3-yl]phenyl]-[4-[2-[5-(3,5-ditert-butylphenyl)-4-hydroxythiophen-3-yl]phenyl]oxoniobutyl]oxidanium;hafnium;methanidylbenzene is sourced from PubChem (CID 153493750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).