carbanide;2-[2-[2-[[4-ethyl-2-(2-hydroxy-3-phenylphenyl)phenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;2-[2-[2-[[2-(2-hydroxy-3-phenylphenyl)-4-methylphenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;2-[2-[2-[[2-(2-hydroxy-3-phenylphenyl)-4-propylphenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;tris(zirconium(2+))

C138H138O12Zr3 — CID 162221907

IUPACcarbanide;2-[2-[2-[[4-ethyl-2-(2-hydroxy-3-phenylphenyl)phenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;2-[2-[2-[[2-(2-hydroxy-3-phenylphenyl)-4-methylphenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;2-[2-[2-[[2-(2-hydroxy-3-phenylphenyl)-4-propylphenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;tris(zirconium(2+))
SMILESC=CCC(COc1ccccc1-c1cccc(-c2ccccc2)c1O)COc1ccc(C)cc1-c1cccc(-c2ccccc2)c1O.C=CCC(COc1ccccc1-c1cccc(-c2ccccc2)c1O)COc1ccc(CC)cc1-c1cccc(-c2ccccc2)c1O.C=CCC(COc1ccccc1-c1cccc(-c2ccccc2)c1O)COc1ccc(CCC)cc1-c1cccc(-c2ccccc2)c1O.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Zr+2].[Zr+2].[Zr+2]
InChIInChI=1S/C45H42O4.C44H40O4.C43H38O4.6CH3.3Zr/c1-3-15-32-27-28-43(41(29-32)40-25-14-23-37(45(40)47)35-19-9-6-10-20-35)49-31-33(16-4-2)30-48-42-26-12-11-21-38(42)39-24-13-22-36(44(39)46)34-17-7-5-8-18-34;1-3-15-32(29-47-41-25-12-11-20-37(41)38-23-13-21-35(43(38)45)33-16-7-5-8-17-33)30-48-42-27-26-31(4-2)28-40(42)39-24-14-22-36(44(39)46)34-18-9-6-10-19-34;1-3-14-31(28-46-40-24-11-10-19-36(40)37-22-12-20-34(42(37)44)32-15-6-4-7-16-32)29-47-41-26-25-30(2)27-39(41)38-23-13-21-35(43(38)45)33-17-8-5-9-18-33;;;;;;;;;/h4-14,17-29,33,46-47H,2-3,15-16,30-31H2,1H3;3,5-14,16-28,32,45-46H,1,4,15,29-30H2,2H3;3-13,15-27,31,44-45H,1,14,28-29H2,2H3;6*1H3;;;/q;;;6*-1;3*+2
InChIKeyZZWBVHSRRNFHJG-UHFFFAOYSA-N
MW2262.28 g/mol
LogP35.77
Rot. Bonds39

About carbanide;2-[2-[2-[[4-ethyl-2-(2-hydroxy-3-phenylphenyl)phenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;2-[2-[2-[[2-(2-hydroxy-3-phenylphenyl)-4-methylphenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;2-[2-[2-[[2-(2-hydroxy-3-phenylphenyl)-4-propylphenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;tris(zirconium(2+))

carbanide;2-[2-[2-[[4-ethyl-2-(2-hydroxy-3-phenylphenyl)phenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;2-[2-[2-[[2-(2-hydroxy-3-phenylphenyl)-4-methylphenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;2-[2-[2-[[2-(2-hydroxy-3-phenylphenyl)-4-propylphenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;tris(zirconium(2+)) (PubChem CID 162221907) has the molecular formula C138H138O12Zr3 and a molecular weight of 2262.28 g/mol. Its IUPAC name is carbanide;2-[2-[2-[[4-ethyl-2-(2-hydroxy-3-phenylphenyl)phenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;2-[2-[2-[[2-(2-hydroxy-3-phenylphenyl)-4-methylphenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;2-[2-[2-[[2-(2-hydroxy-3-phenylphenyl)-4-propylphenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;tris(zirconium(2+)).

Molecular Properties

Compound Namecarbanide;2-[2-[2-[[4-ethyl-2-(2-hydroxy-3-phenylphenyl)phenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;2-[2-[2-[[2-(2-hydroxy-3-phenylphenyl)-4-methylphenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;2-[2-[2-[[2-(2-hydroxy-3-phenylphenyl)-4-propylphenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;tris(zirconium(2+))
PubChem CID162221907
Molecular FormulaC138H138O12Zr3
Molecular Weight2262.28 g/mol
Exact Mass2256.73
IUPAC Namecarbanide;2-[2-[2-[[4-ethyl-2-(2-hydroxy-3-phenylphenyl)phenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;2-[2-[2-[[2-(2-hydroxy-3-phenylphenyl)-4-methylphenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;2-[2-[2-[[2-(2-hydroxy-3-phenylphenyl)-4-propylphenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;tris(zirconium(2+))
SMILESC=CCC(COc1ccccc1-c1cccc(-c2ccccc2)c1O)COc1ccc(C)cc1-c1cccc(-c2ccccc2)c1O.C=CCC(COc1ccccc1-c1cccc(-c2ccccc2)c1O)COc1ccc(CC)cc1-c1cccc(-c2ccccc2)c1O.C=CCC(COc1ccccc1-c1cccc(-c2ccccc2)c1O)COc1ccc(CCC)cc1-c1cccc(-c2ccccc2)c1O.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Zr+2].[Zr+2].[Zr+2]
InChIInChI=1S/C45H42O4.C44H40O4.C43H38O4.6CH3.3Zr/c1-3-15-32-27-28-43(41(29-32)40-25-14-23-37(45(40)47)35-19-9-6-10-20-35)49-31-33(16-4-2)30-48-42-26-12-11-21-38(42)39-24-13-22-36(44(39)46)34-17-7-5-8-18-34;1-3-15-32(29-47-41-25-12-11-20-37(41)38-23-13-21-35(43(38)45)33-16-7-5-8-17-33)30-48-42-27-26-31(4-2)28-40(42)39-24-14-22-36(44(39)46)34-18-9-6-10-19-34;1-3-14-31(28-46-40-24-11-10-19-36(40)37-22-12-20-34(42(37)44)32-15-6-4-7-16-32)29-47-41-26-25-30(2)27-39(41)38-23-13-21-35(43(38)45)33-17-8-5-9-18-33;;;;;;;;;/h4-14,17-29,33,46-47H,2-3,15-16,30-31H2,1H3;3,5-14,16-28,32,45-46H,1,4,15,29-30H2,2H3;3-13,15-27,31,44-45H,1,14,28-29H2,2H3;6*1H3;;;/q;;;6*-1;3*+2
InChIKeyZZWBVHSRRNFHJG-UHFFFAOYSA-N
XLogP35.77
TPSA176.76 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds39
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002262.28
LogP ≤ 535.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze carbanide;2-[2-[2-[[4-ethyl-2-(2-hydroxy-3-phenylphenyl)phenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;2-[2-[2-[[2-(2-hydroxy-3-phenylphenyl)-4-methylphenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;2-[2-[2-[[2-(2-hydroxy-3-phenylphenyl)-4-propylphenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;tris(zirconium(2+)) with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbanide;2-[2-[2-[[4-ethyl-2-(2-hydroxy-3-phenylphenyl)phenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;2-[2-[2-[[2-(2-hydroxy-3-phenylphenyl)-4-methylphenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;2-[2-[2-[[2-(2-hydroxy-3-phenylphenyl)-4-propylphenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;tris(zirconium(2+))?
The IUPAC name of carbanide;2-[2-[2-[[4-ethyl-2-(2-hydroxy-3-phenylphenyl)phenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;2-[2-[2-[[2-(2-hydroxy-3-phenylphenyl)-4-methylphenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;2-[2-[2-[[2-(2-hydroxy-3-phenylphenyl)-4-propylphenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;tris(zirconium(2+)) (CID 162221907) is carbanide;2-[2-[2-[[4-ethyl-2-(2-hydroxy-3-phenylphenyl)phenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;2-[2-[2-[[2-(2-hydroxy-3-phenylphenyl)-4-methylphenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;2-[2-[2-[[2-(2-hydroxy-3-phenylphenyl)-4-propylphenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;tris(zirconium(2+)).
What is the SMILES notation for carbanide;2-[2-[2-[[4-ethyl-2-(2-hydroxy-3-phenylphenyl)phenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;2-[2-[2-[[2-(2-hydroxy-3-phenylphenyl)-4-methylphenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;2-[2-[2-[[2-(2-hydroxy-3-phenylphenyl)-4-propylphenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;tris(zirconium(2+))?
The canonical SMILES for carbanide;2-[2-[2-[[4-ethyl-2-(2-hydroxy-3-phenylphenyl)phenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;2-[2-[2-[[2-(2-hydroxy-3-phenylphenyl)-4-methylphenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;2-[2-[2-[[2-(2-hydroxy-3-phenylphenyl)-4-propylphenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;tris(zirconium(2+)) is C=CCC(COc1ccccc1-c1cccc(-c2ccccc2)c1O)COc1ccc(C)cc1-c1cccc(-c2ccccc2)c1O.C=CCC(COc1ccccc1-c1cccc(-c2ccccc2)c1O)COc1ccc(CC)cc1-c1cccc(-c2ccccc2)c1O.C=CCC(COc1ccccc1-c1cccc(-c2ccccc2)c1O)COc1ccc(CCC)cc1-c1cccc(-c2ccccc2)c1O.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Zr+2].[Zr+2].[Zr+2].
What is the InChIKey of carbanide;2-[2-[2-[[4-ethyl-2-(2-hydroxy-3-phenylphenyl)phenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;2-[2-[2-[[2-(2-hydroxy-3-phenylphenyl)-4-methylphenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;2-[2-[2-[[2-(2-hydroxy-3-phenylphenyl)-4-propylphenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;tris(zirconium(2+))?
The InChIKey is ZZWBVHSRRNFHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42O4.C44H40O4.C43H38O4.6CH3.3Zr/c1-3-15-32-27-28-43(41(29-32)40-25-14-23-37(45(40)47)35-19-9-6-10-20-35)49-31-33(16-4-2)30-48-42-26-12-11-21-38(42)39-24-13-22-36(44(39)46)34-17-7-5-8-18-34;1-3-15-32(29-47-41-25-12-11-20-37(41)38-23-13-21-35(43(38)45)33-16-7-5-8-17-33)30-48-42-27-26-31(4-2)28-40(42)39-24-14-22-36(44(39)46)34-18-9-6-10-19-34;1-3-14-31(28-46-40-24-11-10-19-36(40)37-22-12-20-34(42(37)44)32-15-6-4-7-16-32)29-47-41-26-25-30(2)27-39(41)38-23-13-21-35(43(38)45)33-17-8-5-9-18-33;;;;;;;;;/h4-14,17-29,33,46-47H,2-3,15-16,30-31H2,1H3;3,5-14,16-28,32,45-46H,1,4,15,29-30H2,2H3;3-13,15-27,31,44-45H,1,14,28-29H2,2H3;6*1H3;;;/q;;;6*-1;3*+2.
What are the key properties of carbanide;2-[2-[2-[[4-ethyl-2-(2-hydroxy-3-phenylphenyl)phenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;2-[2-[2-[[2-(2-hydroxy-3-phenylphenyl)-4-methylphenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;2-[2-[2-[[2-(2-hydroxy-3-phenylphenyl)-4-propylphenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;tris(zirconium(2+))?
carbanide;2-[2-[2-[[4-ethyl-2-(2-hydroxy-3-phenylphenyl)phenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;2-[2-[2-[[2-(2-hydroxy-3-phenylphenyl)-4-methylphenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;2-[2-[2-[[2-(2-hydroxy-3-phenylphenyl)-4-propylphenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;tris(zirconium(2+)) has a molecular weight of 2262.28 g/mol, XLogP of 35.77, 39 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;2-[2-[2-[[4-ethyl-2-(2-hydroxy-3-phenylphenyl)phenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;2-[2-[2-[[2-(2-hydroxy-3-phenylphenyl)-4-methylphenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;2-[2-[2-[[2-(2-hydroxy-3-phenylphenyl)-4-propylphenoxy]methyl]pent-4-enoxy]phenyl]-6-phenylphenol;tris(zirconium(2+)) is sourced from PubChem (CID 162221907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).