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

C78H80F4N2O4S2Zr — CID 162772927

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

[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4,5-difluorophenyl]-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4,5-difluorophenyl]oxoniobutyl]oxidanium;methanidylbenzene;zirconium (PubChem CID 162772927) has the molecular formula C78H80F4N2O4S2Zr and a molecular weight of 1340.86 g/mol. Its IUPAC name is [2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4,5-difluorophenyl]-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4,5-difluorophenyl]oxoniobutyl]oxidanium;methanidylbenzene;zirconium.

Molecular Properties

• Compound Name: [2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4,5-difluorophenyl]-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4,5-difluorophenyl]oxoniobutyl]oxidanium;methanidylbenzene;zirconium
• PubChem CID: 162772927
• Molecular Formula: C78H80F4N2O4S2Zr
• Molecular Weight: 1340.86 g/mol
• Exact Mass: 1338.45
• IUPAC Name: [2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4,5-difluorophenyl]-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4,5-difluorophenyl]oxoniobutyl]oxidanium;methanidylbenzene;zirconium
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1csc(-c2cc(F)c(F)cc2[OH+]CCCC[OH+]c2cc(F)c(F)cc2-c2scc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c1O.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr]
• InChI: InChI=1S/C64H64F4N2O4S2.2C7H7.Zr/c1-61(2,3)35-15-19-49-39(25-35)40-26-36(62(4,5)6)16-20-50(40)69(49)53-33-75-59(57(53)71)43-29-45(65)47(67)31-55(43)73-23-13-14-24-74-56-32-48(68)46(66)30-44(56)60-58(72)54(34-76-60)70-51-21-17-37(63(7,8)9)27-41(51)42-28-38(64(10,11)12)18-22-52(42)70;2*1-7-5-3-2-4-6-7;/h15-22,25-34,71-72H,13-14,23-24H2,1-12H3;2*2-6H,1H2;/q;2*-1;/p+2
• InChIKey: ATBYUZDQRWZZNV-UHFFFAOYSA-P
• XLogP: 22.19
• TPSA: 75.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1340.86
LogP ≤ 5	22.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of [2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4,5-difluorophenyl]-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4,5-difluorophenyl]oxoniobutyl]oxidanium;methanidylbenzene;zirconium (CID 162772927) is [2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4,5-difluorophenyl]-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4,5-difluorophenyl]oxoniobutyl]oxidanium;methanidylbenzene;zirconium.

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

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

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

The InChIKey is ATBYUZDQRWZZNV-UHFFFAOYSA-P. The full InChI is InChI=1S/C64H64F4N2O4S2.2C7H7.Zr/c1-61(2,3)35-15-19-49-39(25-35)40-26-36(62(4,5)6)16-20-50(40)69(49)53-33-75-59(57(53)71)43-29-45(65)47(67)31-55(43)73-23-13-14-24-74-56-32-48(68)46(66)30-44(56)60-58(72)54(34-76-60)70-51-21-17-37(63(7,8)9)27-41(51)42-28-38(64(10,11)12)18-22-52(42)70;2*1-7-5-3-2-4-6-7;/h15-22,25-34,71-72H,13-14,23-24H2,1-12H3;2*2-6H,1H2;/q;2*-1;/p+2.

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

[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4,5-difluorophenyl]-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4,5-difluorophenyl]oxoniobutyl]oxidanium;methanidylbenzene;zirconium has a molecular weight of 1340.86 g/mol, XLogP of 22.19, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4,5-difluorophenyl]-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]-4,5-difluorophenyl]oxoniobutyl]oxidanium;methanidylbenzene;zirconium is sourced from PubChem (CID 162772927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).