bis([5-chloro-2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]-[4-[5-chloro-2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]oxoniobutyl]oxidanium);hafnium;methanidylbenzene;zirconium

C156H164Cl4HfN4O8S4Zr — CID 165073676

About bis([5-chloro-2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]-[4-[5-chloro-2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]oxoniobutyl]oxidanium);hafnium;methanidylbenzene;zirconium

bis([5-chloro-2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]-[4-[5-chloro-2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]oxoniobutyl]oxidanium);hafnium;methanidylbenzene;zirconium (PubChem CID 165073676) has the molecular formula C156H164Cl4HfN4O8S4Zr and a molecular weight of 2762.84 g/mol. Its IUPAC name is bis([5-chloro-2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]-[4-[5-chloro-2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]oxoniobutyl]oxidanium);hafnium;methanidylbenzene;zirconium.

Molecular Properties

• Compound Name: bis([5-chloro-2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]-[4-[5-chloro-2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]oxoniobutyl]oxidanium);hafnium;methanidylbenzene;zirconium
• PubChem CID: 165073676
• Molecular Formula: C156H164Cl4HfN4O8S4Zr
• Molecular Weight: 2762.84 g/mol
• Exact Mass: 2758.87
• IUPAC Name: bis([5-chloro-2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]-[4-[5-chloro-2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]oxoniobutyl]oxidanium);hafnium;methanidylbenzene;zirconium
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1csc(-c2ccc(Cl)cc2[OH+]CCCC[OH+]c2cc(Cl)ccc2-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(-c2ccc(Cl)cc2[OH+]CCCC[OH+]c2cc(Cl)ccc2-c2scc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c1O.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf].[Zr]
• InChI: InChI=1S/2C64H66Cl2N2O4S2.4C7H7.Hf.Zr/c2*1-61(2,3)37-15-23-49-45(29-37)46-30-38(62(4,5)6)16-24-50(46)67(49)53-35-73-59(57(53)69)43-21-19-41(65)33-55(43)71-27-13-14-28-72-56-34-42(66)20-22-44(56)60-58(70)54(36-74-60)68-51-25-17-39(63(7,8)9)31-47(51)48-32-40(64(10,11)12)18-26-52(48)68;4*1-7-5-3-2-4-6-7;;/h2*15-26,29-36,69-70H,13-14,27-28H2,1-12H3;4*2-6H,1H2;;/q;;4*-1;;/p+4
• InChIKey: KQMPIWQZNBRXAU-UHFFFAOYSA-R
• XLogP: 45.89
• TPSA: 151.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2762.84
LogP ≤ 5	45.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 bis([5-chloro-2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]-[4-[5-chloro-2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]oxoniobutyl]oxidanium);hafnium;methanidylbenzene;zirconium?

The IUPAC name of bis([5-chloro-2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]-[4-[5-chloro-2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]oxoniobutyl]oxidanium);hafnium;methanidylbenzene;zirconium (CID 165073676) is bis([5-chloro-2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]-[4-[5-chloro-2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]oxoniobutyl]oxidanium);hafnium;methanidylbenzene;zirconium.

What is the SMILES notation for bis([5-chloro-2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]-[4-[5-chloro-2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]oxoniobutyl]oxidanium);hafnium;methanidylbenzene;zirconium?

The canonical SMILES for bis([5-chloro-2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]-[4-[5-chloro-2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]oxoniobutyl]oxidanium);hafnium;methanidylbenzene;zirconium is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1csc(-c2ccc(Cl)cc2[OH+]CCCC[OH+]c2cc(Cl)ccc2-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(-c2ccc(Cl)cc2[OH+]CCCC[OH+]c2cc(Cl)ccc2-c2scc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c1O.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf].[Zr].

What is the InChIKey of bis([5-chloro-2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]-[4-[5-chloro-2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]oxoniobutyl]oxidanium);hafnium;methanidylbenzene;zirconium?

The InChIKey is KQMPIWQZNBRXAU-UHFFFAOYSA-R. The full InChI is InChI=1S/2C64H66Cl2N2O4S2.4C7H7.Hf.Zr/c2*1-61(2,3)37-15-23-49-45(29-37)46-30-38(62(4,5)6)16-24-50(46)67(49)53-35-73-59(57(53)69)43-21-19-41(65)33-55(43)71-27-13-14-28-72-56-34-42(66)20-22-44(56)60-58(70)54(36-74-60)68-51-25-17-39(63(7,8)9)31-47(51)48-32-40(64(10,11)12)18-26-52(48)68;4*1-7-5-3-2-4-6-7;;/h2*15-26,29-36,69-70H,13-14,27-28H2,1-12H3;4*2-6H,1H2;;/q;;4*-1;;/p+4.

What are the key properties of bis([5-chloro-2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]-[4-[5-chloro-2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]oxoniobutyl]oxidanium);hafnium;methanidylbenzene;zirconium?

bis([5-chloro-2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]-[4-[5-chloro-2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]oxoniobutyl]oxidanium);hafnium;methanidylbenzene;zirconium has a molecular weight of 2762.84 g/mol, XLogP of 45.89, 22 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis([5-chloro-2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]-[4-[5-chloro-2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]oxoniobutyl]oxidanium);hafnium;methanidylbenzene;zirconium is sourced from PubChem (CID 165073676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).