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]butoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;hafnium

C86H108F2HfN2O4-2 — CID 157167123

IUPACcarbanide;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]butoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;hafnium
SMILESCC(CCOc1ccc(F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1O)Oc1ccc(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]
InChIInChI=1S/C84H102F2N2O4.2CH3.Hf/c1-50(92-74-35-29-58(86)47-64(74)66-43-56(84(22,23)49-78(5,6)7)45-72(76(66)90)88-69-32-26-53(81(14,15)16)40-61(69)62-41-54(82(17,18)19)27-33-70(62)88)36-37-91-73-34-28-57(85)46-63(73)65-42-55(83(20,21)48-77(2,3)4)44-71(75(65)89)87-67-30-24-51(79(8,9)10)38-59(67)60-39-52(80(11,12)13)25-31-68(60)87;;;/h24-35,38-47,50,89-90H,36-37,48-49H2,1-23H3;2*1H3;/q;2*-1;
InChIKeyNZSAOPOEMPJNPT-UHFFFAOYSA-N
MW1450.31 g/mol
LogP24.66
Rot. Bonds14

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]butoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;hafnium

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]butoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;hafnium (PubChem CID 157167123) has the molecular formula C86H108F2HfN2O4-2 and a molecular weight of 1450.31 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]butoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;hafnium.

Molecular Properties

Compound Namecarbanide;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]butoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;hafnium
PubChem CID157167123
Molecular FormulaC86H108F2HfN2O4-2
Molecular Weight1450.31 g/mol
Exact Mass1450.78
IUPAC Namecarbanide;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]butoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;hafnium
SMILESCC(CCOc1ccc(F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1O)Oc1ccc(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]
InChIInChI=1S/C84H102F2N2O4.2CH3.Hf/c1-50(92-74-35-29-58(86)47-64(74)66-43-56(84(22,23)49-78(5,6)7)45-72(76(66)90)88-69-32-26-53(81(14,15)16)40-61(69)62-41-54(82(17,18)19)27-33-70(62)88)36-37-91-73-34-28-57(85)46-63(73)65-42-55(83(20,21)48-77(2,3)4)44-71(75(65)89)87-67-30-24-51(79(8,9)10)38-59(67)60-39-52(80(11,12)13)25-31-68(60)87;;;/h24-35,38-47,50,89-90H,36-37,48-49H2,1-23H3;2*1H3;/q;2*-1;
InChIKeyNZSAOPOEMPJNPT-UHFFFAOYSA-N
XLogP24.66
TPSA68.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001450.31
LogP ≤ 524.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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]butoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;hafnium with MolForge

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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]butoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;hafnium?
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]butoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;hafnium (CID 157167123) 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]butoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;hafnium.
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]butoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;hafnium?
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]butoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;hafnium is CC(CCOc1ccc(F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1O)Oc1ccc(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;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]butoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;hafnium?
The InChIKey is NZSAOPOEMPJNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H102F2N2O4.2CH3.Hf/c1-50(92-74-35-29-58(86)47-64(74)66-43-56(84(22,23)49-78(5,6)7)45-72(76(66)90)88-69-32-26-53(81(14,15)16)40-61(69)62-41-54(82(17,18)19)27-33-70(62)88)36-37-91-73-34-28-57(85)46-63(73)65-42-55(83(20,21)48-77(2,3)4)44-71(75(65)89)87-67-30-24-51(79(8,9)10)38-59(67)60-39-52(80(11,12)13)25-31-68(60)87;;;/h24-35,38-47,50,89-90H,36-37,48-49H2,1-23H3;2*1H3;/q;2*-1;.
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]butoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;hafnium?
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]butoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;hafnium has a molecular weight of 1450.31 g/mol, XLogP of 24.66, 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]butoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;hafnium is sourced from PubChem (CID 157167123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).