4-(3,6-ditert-butylcarbazol-9-yl)-2-[2-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4-fluorophenoxy]butoxy]-5-fluorophenyl]thiophen-3-ol;[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4-fluorophenyl]-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4-fluorophenyl]oxoniobutyl]oxidanium;hafnium;hafnium(4+);methane;methanidylbenzene

C171H180F4Hf2N4O8S4 — CID 165034581

About 4-(3,6-ditert-butylcarbazol-9-yl)-2-[2-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4-fluorophenoxy]butoxy]-5-fluorophenyl]thiophen-3-ol;[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4-fluorophenyl]-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4-fluorophenyl]oxoniobutyl]oxidanium;hafnium;hafnium(4+);methane;methanidylbenzene

4-(3,6-ditert-butylcarbazol-9-yl)-2-[2-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4-fluorophenoxy]butoxy]-5-fluorophenyl]thiophen-3-ol;[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4-fluorophenyl]-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4-fluorophenyl]oxoniobutyl]oxidanium;hafnium;hafnium(4+);methane;methanidylbenzene (PubChem CID 165034581) has the molecular formula C171H180F4Hf2N4O8S4 and a molecular weight of 2980.58 g/mol. Its IUPAC name is 4-(3,6-ditert-butylcarbazol-9-yl)-2-[2-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4-fluorophenoxy]butoxy]-5-fluorophenyl]thiophen-3-ol;[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4-fluorophenyl]-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4-fluorophenyl]oxoniobutyl]oxidanium;hafnium;hafnium(4+);methane;methanidylbenzene.

Molecular Properties

• Compound Name: 4-(3,6-ditert-butylcarbazol-9-yl)-2-[2-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4-fluorophenoxy]butoxy]-5-fluorophenyl]thiophen-3-ol;[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4-fluorophenyl]-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4-fluorophenyl]oxoniobutyl]oxidanium;hafnium;hafnium(4+);methane;methanidylbenzene
• PubChem CID: 165034581
• Molecular Formula: C171H180F4Hf2N4O8S4
• Molecular Weight: 2980.58 g/mol
• Exact Mass: 2981.16
• IUPAC Name: 4-(3,6-ditert-butylcarbazol-9-yl)-2-[2-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4-fluorophenoxy]butoxy]-5-fluorophenyl]thiophen-3-ol;[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4-fluorophenyl]-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4-fluorophenyl]oxoniobutyl]oxidanium;hafnium;hafnium(4+);methane;methanidylbenzene
• SMILES: C.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1csc(-c2cc(F)ccc2OCCCCOc2ccc(F)cc2-c2scc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c1O.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1csc(-c2cc(F)ccc2[OH+]CCCC[OH+]c2ccc(F)cc2-c2scc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c1O.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf+4].[Hf]
• InChI: InChI=1S/2C64H66F2N2O4S2.6C7H7.CH4.2Hf/c2*1-61(2,3)37-15-21-49-43(29-37)44-30-38(62(4,5)6)16-22-50(44)67(49)53-35-73-59(57(53)69)47-33-41(65)19-25-55(47)71-27-13-14-28-72-56-26-20-42(66)34-48(56)60-58(70)54(36-74-60)68-51-23-17-39(63(7,8)9)31-45(51)46-32-40(64(10,11)12)18-24-52(46)68;6*1-7-5-3-2-4-6-7;;;/h2*15-26,29-36,69-70H,13-14,27-28H2,1-12H3;6*2-6H,1H2;1H4;;/q;;6*-1;;;+4/p+2
• InChIKey: CMLPCRROJLKLEB-UHFFFAOYSA-P
• XLogP: 48.48
• TPSA: 144.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2980.58
LogP ≤ 5	48.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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 4-(3,6-ditert-butylcarbazol-9-yl)-2-[2-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4-fluorophenoxy]butoxy]-5-fluorophenyl]thiophen-3-ol;[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4-fluorophenyl]-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4-fluorophenyl]oxoniobutyl]oxidanium;hafnium;hafnium(4+);methane;methanidylbenzene?

The IUPAC name of 4-(3,6-ditert-butylcarbazol-9-yl)-2-[2-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4-fluorophenoxy]butoxy]-5-fluorophenyl]thiophen-3-ol;[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4-fluorophenyl]-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4-fluorophenyl]oxoniobutyl]oxidanium;hafnium;hafnium(4+);methane;methanidylbenzene (CID 165034581) is 4-(3,6-ditert-butylcarbazol-9-yl)-2-[2-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4-fluorophenoxy]butoxy]-5-fluorophenyl]thiophen-3-ol;[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4-fluorophenyl]-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4-fluorophenyl]oxoniobutyl]oxidanium;hafnium;hafnium(4+);methane;methanidylbenzene.

What is the SMILES notation for 4-(3,6-ditert-butylcarbazol-9-yl)-2-[2-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4-fluorophenoxy]butoxy]-5-fluorophenyl]thiophen-3-ol;[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4-fluorophenyl]-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4-fluorophenyl]oxoniobutyl]oxidanium;hafnium;hafnium(4+);methane;methanidylbenzene?

The canonical SMILES for 4-(3,6-ditert-butylcarbazol-9-yl)-2-[2-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4-fluorophenoxy]butoxy]-5-fluorophenyl]thiophen-3-ol;[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4-fluorophenyl]-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4-fluorophenyl]oxoniobutyl]oxidanium;hafnium;hafnium(4+);methane;methanidylbenzene is C.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1csc(-c2cc(F)ccc2OCCCCOc2ccc(F)cc2-c2scc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c1O.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1csc(-c2cc(F)ccc2[OH+]CCCC[OH+]c2ccc(F)cc2-c2scc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c1O.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf+4].[Hf].

What is the InChIKey of 4-(3,6-ditert-butylcarbazol-9-yl)-2-[2-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4-fluorophenoxy]butoxy]-5-fluorophenyl]thiophen-3-ol;[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4-fluorophenyl]-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4-fluorophenyl]oxoniobutyl]oxidanium;hafnium;hafnium(4+);methane;methanidylbenzene?

The InChIKey is CMLPCRROJLKLEB-UHFFFAOYSA-P. The full InChI is InChI=1S/2C64H66F2N2O4S2.6C7H7.CH4.2Hf/c2*1-61(2,3)37-15-21-49-43(29-37)44-30-38(62(4,5)6)16-22-50(44)67(49)53-35-73-59(57(53)69)47-33-41(65)19-25-55(47)71-27-13-14-28-72-56-26-20-42(66)34-48(56)60-58(70)54(36-74-60)68-51-23-17-39(63(7,8)9)31-45(51)46-32-40(64(10,11)12)18-24-52(46)68;6*1-7-5-3-2-4-6-7;;;/h2*15-26,29-36,69-70H,13-14,27-28H2,1-12H3;6*2-6H,1H2;1H4;;/q;;6*-1;;;+4/p+2.

What are the key properties of 4-(3,6-ditert-butylcarbazol-9-yl)-2-[2-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4-fluorophenoxy]butoxy]-5-fluorophenyl]thiophen-3-ol;[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4-fluorophenyl]-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4-fluorophenyl]oxoniobutyl]oxidanium;hafnium;hafnium(4+);methane;methanidylbenzene?

4-(3,6-ditert-butylcarbazol-9-yl)-2-[2-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4-fluorophenoxy]butoxy]-5-fluorophenyl]thiophen-3-ol;[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4-fluorophenyl]-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4-fluorophenyl]oxoniobutyl]oxidanium;hafnium;hafnium(4+);methane;methanidylbenzene has a molecular weight of 2980.58 g/mol, XLogP of 48.48, 22 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,6-ditert-butylcarbazol-9-yl)-2-[2-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4-fluorophenoxy]butoxy]-5-fluorophenyl]thiophen-3-ol;[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4-fluorophenyl]-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4-fluorophenyl]oxoniobutyl]oxidanium;hafnium;hafnium(4+);methane;methanidylbenzene is sourced from PubChem (CID 165034581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).