carbanide;[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[3-[[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-methanidyloxonio]propyl]-methanidyloxidanium;hafnium;methane;tetrachlorohafnium

C88H114Cl5FHf2N2O4-2 — CID 161455665

About carbanide;[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[3-[[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-methanidyloxonio]propyl]-methanidyloxidanium;hafnium;methane;tetrachlorohafnium

carbanide;[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[3-[[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-methanidyloxonio]propyl]-methanidyloxidanium;hafnium;methane;tetrachlorohafnium (PubChem CID 161455665) has the molecular formula C88H114Cl5FHf2N2O4-2 and a molecular weight of 1817.13 g/mol. Its IUPAC name is carbanide;[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[3-[[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-methanidyloxonio]propyl]-methanidyloxidanium;hafnium;methane;tetrachlorohafnium.

Molecular Properties

• Compound Name: carbanide;[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[3-[[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-methanidyloxonio]propyl]-methanidyloxidanium;hafnium;methane;tetrachlorohafnium
• PubChem CID: 161455665
• Molecular Formula: C88H114Cl5FHf2N2O4-2
• Molecular Weight: 1817.13 g/mol
• Exact Mass: 1816.61
• IUPAC Name: carbanide;[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[3-[[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-methanidyloxonio]propyl]-methanidyloxidanium;hafnium;methane;tetrachlorohafnium
• SMILES: C.Cl[Hf](Cl)(Cl)Cl.[CH2-][O+](CCC[O+]([CH2-])c1ccc(Cl)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1O)c1ccc(F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1O.[CH3-].[CH3-].[Hf]
• InChI: InChI=1S/C85H104ClFN2O4.CH4.2CH3.4ClH.2Hf/c1-78(2,3)50-84(19,20)56-44-66(76(90)72(46-56)88-68-32-26-52(80(7,8)9)40-60(68)61-41-53(81(10,11)12)27-33-69(61)88)64-48-58(86)30-36-74(64)92(23)38-25-39-93(24)75-37-31-59(87)49-65(75)67-45-57(85(21,22)51-79(4,5)6)47-73(77(67)91)89-70-34-28-54(82(13,14)15)42-62(70)63-43-55(83(16,17)18)29-35-71(63)89;;;;;;;;;/h26-37,40-49,90-91H,23-25,38-39,50-51H2,1-22H3;1H4;2*1H3;4*1H;;/q;;2*-1;;;;;;+4/p-4
• InChIKey: ZZXWNSUATVPXFA-UHFFFAOYSA-J
• XLogP: 29.53
• TPSA: 55.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1817.13
LogP ≤ 5	29.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 carbanide;[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[3-[[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-methanidyloxonio]propyl]-methanidyloxidanium;hafnium;methane;tetrachlorohafnium?

The IUPAC name of carbanide;[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[3-[[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-methanidyloxonio]propyl]-methanidyloxidanium;hafnium;methane;tetrachlorohafnium (CID 161455665) is carbanide;[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[3-[[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-methanidyloxonio]propyl]-methanidyloxidanium;hafnium;methane;tetrachlorohafnium.

What is the SMILES notation for carbanide;[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[3-[[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-methanidyloxonio]propyl]-methanidyloxidanium;hafnium;methane;tetrachlorohafnium?

The canonical SMILES for carbanide;[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[3-[[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-methanidyloxonio]propyl]-methanidyloxidanium;hafnium;methane;tetrachlorohafnium is C.Cl[Hf](Cl)(Cl)Cl.[CH2-][O+](CCC[O+]([CH2-])c1ccc(Cl)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1O)c1ccc(F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1O.[CH3-].[CH3-].[Hf].

What is the InChIKey of carbanide;[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[3-[[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-methanidyloxonio]propyl]-methanidyloxidanium;hafnium;methane;tetrachlorohafnium?

The InChIKey is ZZXWNSUATVPXFA-UHFFFAOYSA-J. The full InChI is InChI=1S/C85H104ClFN2O4.CH4.2CH3.4ClH.2Hf/c1-78(2,3)50-84(19,20)56-44-66(76(90)72(46-56)88-68-32-26-52(80(7,8)9)40-60(68)61-41-53(81(10,11)12)27-33-69(61)88)64-48-58(86)30-36-74(64)92(23)38-25-39-93(24)75-37-31-59(87)49-65(75)67-45-57(85(21,22)51-79(4,5)6)47-73(77(67)91)89-70-34-28-54(82(13,14)15)42-62(70)63-43-55(83(16,17)18)29-35-71(63)89;;;;;;;;;/h26-37,40-49,90-91H,23-25,38-39,50-51H2,1-22H3;1H4;2*1H3;4*1H;;/q;;2*-1;;;;;;+4/p-4.

What are the key properties of carbanide;[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[3-[[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-methanidyloxonio]propyl]-methanidyloxidanium;hafnium;methane;tetrachlorohafnium?

carbanide;[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[3-[[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-methanidyloxonio]propyl]-methanidyloxidanium;hafnium;methane;tetrachlorohafnium has a molecular weight of 1817.13 g/mol, XLogP of 29.53, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[3-[[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-methanidyloxonio]propyl]-methanidyloxidanium;hafnium;methane;tetrachlorohafnium is sourced from PubChem (CID 161455665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).