carbanide;[2-[3-carbazol-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-dichlorophenyl]-[3-[2-[3-carbazol-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]oxoniopropyl]oxidanium;hafnium

C69H75Cl2FHfN2O4 — CID 140710166

IUPACcarbanide;[2-[3-carbazol-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-dichlorophenyl]-[3-[2-[3-carbazol-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]oxoniopropyl]oxidanium;hafnium
SMILESCC(C)(C)CC(C)(C)c1cc(-c2cc(F)ccc2[OH+]CCC[OH+]c2c(Cl)cc(Cl)cc2-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-n2c3ccccc3c3ccccc32)c1.[CH3-].[CH3-].[Hf]
InChIInChI=1S/C67H67Cl2FN2O4.2CH3.Hf/c1-64(2,3)39-66(7,8)41-32-50(61(73)58(34-41)71-54-24-15-11-20-45(54)46-21-12-16-25-55(46)71)49-38-44(70)28-29-60(49)75-30-19-31-76-63-52(36-43(68)37-53(63)69)51-33-42(67(9,10)40-65(4,5)6)35-59(62(51)74)72-56-26-17-13-22-47(56)48-23-14-18-27-57(48)72;;;/h11-18,20-29,32-38,73-74H,19,30-31,39-40H2,1-10H3;2*1H3;/q;2*-1;/p+2
InChIKeyWLIYLIFFPJQNPX-UHFFFAOYSA-P
MW1264.76 g/mol
LogP19.97
Rot. Bonds14

About carbanide;[2-[3-carbazol-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-dichlorophenyl]-[3-[2-[3-carbazol-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]oxoniopropyl]oxidanium;hafnium

carbanide;[2-[3-carbazol-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-dichlorophenyl]-[3-[2-[3-carbazol-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]oxoniopropyl]oxidanium;hafnium (PubChem CID 140710166) has the molecular formula C69H75Cl2FHfN2O4 and a molecular weight of 1264.76 g/mol. Its IUPAC name is carbanide;[2-[3-carbazol-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-dichlorophenyl]-[3-[2-[3-carbazol-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]oxoniopropyl]oxidanium;hafnium.

Molecular Properties

Compound Namecarbanide;[2-[3-carbazol-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-dichlorophenyl]-[3-[2-[3-carbazol-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]oxoniopropyl]oxidanium;hafnium
PubChem CID140710166
Molecular FormulaC69H75Cl2FHfN2O4
Molecular Weight1264.76 g/mol
Exact Mass1264.46
IUPAC Namecarbanide;[2-[3-carbazol-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-dichlorophenyl]-[3-[2-[3-carbazol-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]oxoniopropyl]oxidanium;hafnium
SMILESCC(C)(C)CC(C)(C)c1cc(-c2cc(F)ccc2[OH+]CCC[OH+]c2c(Cl)cc(Cl)cc2-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-n2c3ccccc3c3ccccc32)c1.[CH3-].[CH3-].[Hf]
InChIInChI=1S/C67H67Cl2FN2O4.2CH3.Hf/c1-64(2,3)39-66(7,8)41-32-50(61(73)58(34-41)71-54-24-15-11-20-45(54)46-21-12-16-25-55(46)71)49-38-44(70)28-29-60(49)75-30-19-31-76-63-52(36-43(68)37-53(63)69)51-33-42(67(9,10)40-65(4,5)6)35-59(62(51)74)72-56-26-17-13-22-47(56)48-23-14-18-27-57(48)72;;;/h11-18,20-29,32-38,73-74H,19,30-31,39-40H2,1-10H3;2*1H3;/q;2*-1;/p+2
InChIKeyWLIYLIFFPJQNPX-UHFFFAOYSA-P
XLogP19.97
TPSA75.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001264.76
LogP ≤ 519.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze carbanide;[2-[3-carbazol-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-dichlorophenyl]-[3-[2-[3-carbazol-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]oxoniopropyl]oxidanium;hafnium with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbanide;[2-[3-carbazol-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-dichlorophenyl]-[3-[2-[3-carbazol-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]oxoniopropyl]oxidanium;hafnium?
The IUPAC name of carbanide;[2-[3-carbazol-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-dichlorophenyl]-[3-[2-[3-carbazol-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]oxoniopropyl]oxidanium;hafnium (CID 140710166) is carbanide;[2-[3-carbazol-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-dichlorophenyl]-[3-[2-[3-carbazol-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]oxoniopropyl]oxidanium;hafnium.
What is the SMILES notation for carbanide;[2-[3-carbazol-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-dichlorophenyl]-[3-[2-[3-carbazol-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]oxoniopropyl]oxidanium;hafnium?
The canonical SMILES for carbanide;[2-[3-carbazol-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-dichlorophenyl]-[3-[2-[3-carbazol-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]oxoniopropyl]oxidanium;hafnium is CC(C)(C)CC(C)(C)c1cc(-c2cc(F)ccc2[OH+]CCC[OH+]c2c(Cl)cc(Cl)cc2-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-n2c3ccccc3c3ccccc32)c1.[CH3-].[CH3-].[Hf].
What is the InChIKey of carbanide;[2-[3-carbazol-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-dichlorophenyl]-[3-[2-[3-carbazol-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]oxoniopropyl]oxidanium;hafnium?
The InChIKey is WLIYLIFFPJQNPX-UHFFFAOYSA-P. The full InChI is InChI=1S/C67H67Cl2FN2O4.2CH3.Hf/c1-64(2,3)39-66(7,8)41-32-50(61(73)58(34-41)71-54-24-15-11-20-45(54)46-21-12-16-25-55(46)71)49-38-44(70)28-29-60(49)75-30-19-31-76-63-52(36-43(68)37-53(63)69)51-33-42(67(9,10)40-65(4,5)6)35-59(62(51)74)72-56-26-17-13-22-47(56)48-23-14-18-27-57(48)72;;;/h11-18,20-29,32-38,73-74H,19,30-31,39-40H2,1-10H3;2*1H3;/q;2*-1;/p+2.
What are the key properties of carbanide;[2-[3-carbazol-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-dichlorophenyl]-[3-[2-[3-carbazol-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]oxoniopropyl]oxidanium;hafnium?
carbanide;[2-[3-carbazol-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-dichlorophenyl]-[3-[2-[3-carbazol-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]oxoniopropyl]oxidanium;hafnium has a molecular weight of 1264.76 g/mol, XLogP of 19.97, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;[2-[3-carbazol-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-dichlorophenyl]-[3-[2-[3-carbazol-9-yl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]oxoniopropyl]oxidanium;hafnium is sourced from PubChem (CID 140710166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).