carbanide;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]-2,2-difluoropropoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium(2+)

C85H104F4N2O4Zr — CID 169075870

About carbanide;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]-2,2-difluoropropoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium(2+)

carbanide;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]-2,2-difluoropropoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium(2+) (PubChem CID 169075870) has the molecular formula C85H104F4N2O4Zr and a molecular weight of 1384.99 g/mol. Its IUPAC name is carbanide;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]-2,2-difluoropropoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium(2+).

Molecular Properties

• Compound Name: carbanide;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]-2,2-difluoropropoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium(2+)
• PubChem CID: 169075870
• Molecular Formula: C85H104F4N2O4Zr
• Molecular Weight: 1384.99 g/mol
• Exact Mass: 1382.70
• IUPAC Name: carbanide;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]-2,2-difluoropropoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium(2+)
• SMILES: CC(C)(C)CC(C)(C)c1cc(-c2cc(F)ccc2OCC(F)(F)COc2ccc(F)cc2-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c(O)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1.[CH3-].[CH3-].[Zr+2]
• InChI: InChI=1S/C83H98F4N2O4.2CH3.Zr/c1-75(2,3)45-81(19,20)53-39-63(73(90)69(41-53)88-65-29-23-49(77(7,8)9)35-57(65)58-36-50(78(10,11)12)24-30-66(58)88)61-43-55(84)27-33-71(61)92-47-83(86,87)48-93-72-34-28-56(85)44-62(72)64-40-54(82(21,22)46-76(4,5)6)42-70(74(64)91)89-67-31-25-51(79(13,14)15)37-59(67)60-38-52(80(16,17)18)26-32-68(60)89;;;/h23-44,90-91H,45-48H2,1-22H3;2*1H3;/q;2*-1;+2
• InChIKey: ZSWKLYUTPNVSFX-UHFFFAOYSA-N
• XLogP: 24.51
• TPSA: 68.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1384.99
LogP ≤ 5	24.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbanide;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]-2,2-difluoropropoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium(2+)?

The IUPAC name of carbanide;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]-2,2-difluoropropoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium(2+) (CID 169075870) is carbanide;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]-2,2-difluoropropoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium(2+).

What is the SMILES notation for carbanide;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]-2,2-difluoropropoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium(2+)?

The canonical SMILES for carbanide;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]-2,2-difluoropropoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium(2+) is CC(C)(C)CC(C)(C)c1cc(-c2cc(F)ccc2OCC(F)(F)COc2ccc(F)cc2-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c(O)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1.[CH3-].[CH3-].[Zr+2].

What is the InChIKey of carbanide;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]-2,2-difluoropropoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium(2+)?

The InChIKey is ZSWKLYUTPNVSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H98F4N2O4.2CH3.Zr/c1-75(2,3)45-81(19,20)53-39-63(73(90)69(41-53)88-65-29-23-49(77(7,8)9)35-57(65)58-36-50(78(10,11)12)24-30-66(58)88)61-43-55(84)27-33-71(61)92-47-83(86,87)48-93-72-34-28-56(85)44-62(72)64-40-54(82(21,22)46-76(4,5)6)42-70(74(64)91)89-67-31-25-51(79(13,14)15)37-59(67)60-38-52(80(16,17)18)26-32-68(60)89;;;/h23-44,90-91H,45-48H2,1-22H3;2*1H3;/q;2*-1;+2.

What are the key properties of carbanide;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]-2,2-difluoropropoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium(2+)?

carbanide;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]-2,2-difluoropropoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium(2+) has a molecular weight of 1384.99 g/mol, XLogP of 24.51, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]-2,2-difluoropropoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium(2+) is sourced from PubChem (CID 169075870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).