carbanide;2-[5-chloro-2-[3-[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-methylphenoxy]propoxy]-3-methylphenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;hafnium

C87H110Cl2HfN2O4-2 — CID 58516577

IUPACcarbanide;2-[5-chloro-2-[3-[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-methylphenoxy]propoxy]-3-methylphenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;hafnium
SMILESCc1cc(Cl)cc(-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c1OCCCOc1c(C)cc(Cl)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/C85H104Cl2N2O4.2CH3.Hf/c1-50-36-58(86)46-66(64-42-56(84(21,22)48-78(3,4)5)44-72(74(64)90)88-68-30-26-52(80(9,10)11)38-60(68)61-39-53(81(12,13)14)27-31-69(61)88)76(50)92-34-25-35-93-77-51(2)37-59(87)47-67(77)65-43-57(85(23,24)49-79(6,7)8)45-73(75(65)91)89-70-32-28-54(82(15,16)17)40-62(70)63-41-55(83(18,19)20)29-33-71(63)89;;;/h26-33,36-47,90-91H,25,34-35,48-49H2,1-24H3;2*1H3;/q;2*-1;
InChIKeyQWDBXZCHZSKFIK-UHFFFAOYSA-N
MW1497.24 g/mol
LogP25.91
Rot. Bonds14

About carbanide;2-[5-chloro-2-[3-[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-methylphenoxy]propoxy]-3-methylphenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;hafnium

carbanide;2-[5-chloro-2-[3-[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-methylphenoxy]propoxy]-3-methylphenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;hafnium (PubChem CID 58516577) has the molecular formula C87H110Cl2HfN2O4-2 and a molecular weight of 1497.24 g/mol. Its IUPAC name is carbanide;2-[5-chloro-2-[3-[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-methylphenoxy]propoxy]-3-methylphenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;hafnium.

Molecular Properties

Compound Namecarbanide;2-[5-chloro-2-[3-[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-methylphenoxy]propoxy]-3-methylphenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;hafnium
PubChem CID58516577
Molecular FormulaC87H110Cl2HfN2O4-2
Molecular Weight1497.24 g/mol
Exact Mass1496.73
IUPAC Namecarbanide;2-[5-chloro-2-[3-[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-methylphenoxy]propoxy]-3-methylphenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;hafnium
SMILESCc1cc(Cl)cc(-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c1OCCCOc1c(C)cc(Cl)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/C85H104Cl2N2O4.2CH3.Hf/c1-50-36-58(86)46-66(64-42-56(84(21,22)48-78(3,4)5)44-72(74(64)90)88-68-30-26-52(80(9,10)11)38-60(68)61-39-53(81(12,13)14)27-31-69(61)88)76(50)92-34-25-35-93-77-51(2)37-59(87)47-67(77)65-43-57(85(23,24)49-79(6,7)8)45-73(75(65)91)89-70-32-28-54(82(15,16)17)40-62(70)63-41-55(83(18,19)20)29-33-71(63)89;;;/h26-33,36-47,90-91H,25,34-35,48-49H2,1-24H3;2*1H3;/q;2*-1;
InChIKeyQWDBXZCHZSKFIK-UHFFFAOYSA-N
XLogP25.91
TPSA68.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001497.24
LogP ≤ 525.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze carbanide;2-[5-chloro-2-[3-[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-methylphenoxy]propoxy]-3-methylphenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;hafnium with MolForge

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Related Compounds

2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[2-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]ethoxy]-5-fluoro-3-methylphenyl]-4-(2-methylbutan-2-yl)phenol
CID 157203006
carbanide;bis(2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-dichlorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol);titanium(2+)
CID 175172911
2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-dichlorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 152763529
2-(2,7-ditert-butylcarbazol-9-yl)-6-[7-[3-[[6-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methyl-1-benzothiophen-7-yl]oxy]propoxy]-4-methyl-1-benzothiophen-6-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 140883436
2-(3-tert-butyl-5-chlorophenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 152766075
2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4-dimethylpentan-2-yl)phenol
CID 168744976
2-(2,7-ditert-butylcarbazol-9-yl)-6-[4-[3-[[3-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl]oxy]propoxy]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 140883403
2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorophenoxy]propoxy]-3,5-difluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 121290068
carbanide;2-carbazol-9-yl-6-[2-[3-[6-carbazol-9-yl-2-(3-chloro-5-methylphenyl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-chloro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;hafnium
CID 158464985
carbanide;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[2-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]ethoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium(2+)
CID 140778892
2-[2,7-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-6-[2-[3-[2-[3-[2,7-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propyl]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 176653579
2-[5-tert-butyl-2-[[(2S)-2-[[4-tert-butyl-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;carbanide;hafnium
CID 153475217

Frequently Asked Questions

What is the IUPAC name of carbanide;2-[5-chloro-2-[3-[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-methylphenoxy]propoxy]-3-methylphenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;hafnium?
The IUPAC name of carbanide;2-[5-chloro-2-[3-[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-methylphenoxy]propoxy]-3-methylphenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;hafnium (CID 58516577) is carbanide;2-[5-chloro-2-[3-[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-methylphenoxy]propoxy]-3-methylphenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;hafnium.
What is the SMILES notation for carbanide;2-[5-chloro-2-[3-[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-methylphenoxy]propoxy]-3-methylphenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;hafnium?
The canonical SMILES for carbanide;2-[5-chloro-2-[3-[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-methylphenoxy]propoxy]-3-methylphenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;hafnium is Cc1cc(Cl)cc(-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c1OCCCOc1c(C)cc(Cl)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-[5-chloro-2-[3-[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-methylphenoxy]propoxy]-3-methylphenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;hafnium?
The InChIKey is QWDBXZCHZSKFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H104Cl2N2O4.2CH3.Hf/c1-50-36-58(86)46-66(64-42-56(84(21,22)48-78(3,4)5)44-72(74(64)90)88-68-30-26-52(80(9,10)11)38-60(68)61-39-53(81(12,13)14)27-31-69(61)88)76(50)92-34-25-35-93-77-51(2)37-59(87)47-67(77)65-43-57(85(23,24)49-79(6,7)8)45-73(75(65)91)89-70-32-28-54(82(15,16)17)40-62(70)63-41-55(83(18,19)20)29-33-71(63)89;;;/h26-33,36-47,90-91H,25,34-35,48-49H2,1-24H3;2*1H3;/q;2*-1;.
What are the key properties of carbanide;2-[5-chloro-2-[3-[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-methylphenoxy]propoxy]-3-methylphenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;hafnium?
carbanide;2-[5-chloro-2-[3-[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-methylphenoxy]propoxy]-3-methylphenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;hafnium has a molecular weight of 1497.24 g/mol, XLogP of 25.91, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;2-[5-chloro-2-[3-[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-methylphenoxy]propoxy]-3-methylphenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;hafnium is sourced from PubChem (CID 58516577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).