2-[2-[3-(1-adamantyl)-2-methoxy-5-methylphenyl]-5-methylphenyl]-6-[2-[3-(2-adamantyl)-2-methoxy-5-methylphenyl]-5-methylphenyl]pyridine;carbanide;zirconium(2+)

C57H67NO2Zr — CID 174049529

IUPAC2-[2-[3-(1-adamantyl)-2-methoxy-5-methylphenyl]-5-methylphenyl]-6-[2-[3-(2-adamantyl)-2-methoxy-5-methylphenyl]-5-methylphenyl]pyridine;carbanide;zirconium(2+)
SMILESCOc1c(-c2ccc(C)cc2-c2cccc(-c3cc(C)ccc3-c3cc(C)cc(C45CC6CC(CC(C6)C4)C5)c3OC)n2)cc(C)cc1C1C2CC3CC(C2)CC1C3.[CH3-].[CH3-].[Zr+2]
InChIInChI=1S/C55H61NO2.2CH3.Zr/c1-31-10-12-42(46-16-33(3)18-48(53(46)57-5)52-40-24-35-20-36(26-40)27-41(52)25-35)44(14-31)50-8-7-9-51(56-50)45-15-32(2)11-13-43(45)47-17-34(4)19-49(54(47)58-6)55-28-37-21-38(29-55)23-39(22-37)30-55;;;/h7-19,35-41,52H,20-30H2,1-6H3;2*1H3;/q;2*-1;+2
InChIKeyRZCFPKWOUKDZBD-UHFFFAOYSA-N
MW889.39 g/mol
LogP14.91
Rot. Bonds8

About 2-[2-[3-(1-adamantyl)-2-methoxy-5-methylphenyl]-5-methylphenyl]-6-[2-[3-(2-adamantyl)-2-methoxy-5-methylphenyl]-5-methylphenyl]pyridine;carbanide;zirconium(2+)

2-[2-[3-(1-adamantyl)-2-methoxy-5-methylphenyl]-5-methylphenyl]-6-[2-[3-(2-adamantyl)-2-methoxy-5-methylphenyl]-5-methylphenyl]pyridine;carbanide;zirconium(2+) (PubChem CID 174049529) has the molecular formula C57H67NO2Zr and a molecular weight of 889.39 g/mol. Its IUPAC name is 2-[2-[3-(1-adamantyl)-2-methoxy-5-methylphenyl]-5-methylphenyl]-6-[2-[3-(2-adamantyl)-2-methoxy-5-methylphenyl]-5-methylphenyl]pyridine;carbanide;zirconium(2+).

Molecular Properties

Compound Name2-[2-[3-(1-adamantyl)-2-methoxy-5-methylphenyl]-5-methylphenyl]-6-[2-[3-(2-adamantyl)-2-methoxy-5-methylphenyl]-5-methylphenyl]pyridine;carbanide;zirconium(2+)
PubChem CID174049529
Molecular FormulaC57H67NO2Zr
Molecular Weight889.39 g/mol
Exact Mass887.42
IUPAC Name2-[2-[3-(1-adamantyl)-2-methoxy-5-methylphenyl]-5-methylphenyl]-6-[2-[3-(2-adamantyl)-2-methoxy-5-methylphenyl]-5-methylphenyl]pyridine;carbanide;zirconium(2+)
SMILESCOc1c(-c2ccc(C)cc2-c2cccc(-c3cc(C)ccc3-c3cc(C)cc(C45CC6CC(CC(C6)C4)C5)c3OC)n2)cc(C)cc1C1C2CC3CC(C2)CC1C3.[CH3-].[CH3-].[Zr+2]
InChIInChI=1S/C55H61NO2.2CH3.Zr/c1-31-10-12-42(46-16-33(3)18-48(53(46)57-5)52-40-24-35-20-36(26-40)27-41(52)25-35)44(14-31)50-8-7-9-51(56-50)45-15-32(2)11-13-43(45)47-17-34(4)19-49(54(47)58-6)55-28-37-21-38(29-55)23-39(22-37)30-55;;;/h7-19,35-41,52H,20-30H2,1-6H3;2*1H3;/q;2*-1;+2
InChIKeyRZCFPKWOUKDZBD-UHFFFAOYSA-N
XLogP14.91
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.39
LogP ≤ 514.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-[3-(1-adamantyl)-2-methoxy-5-methylphenyl]-5-methylphenyl]-6-[2-[3-(2-adamantyl)-2-methoxy-5-methylphenyl]-5-methylphenyl]pyridine;carbanide;zirconium(2+) with MolForge

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Related Compounds

2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-methyl-2-oxidophenyl]-5-methylphenyl]-2-pyridinyl]-4-methylphenyl]-4-methylphenolate;carbanide;hafnium(4+)
CID 175694416
2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]-5-tert-butylphenyl]-4-methoxy-2-pyridinyl]-4-tert-butylphenyl]-4-methylphenol;2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]-5-tert-butylphenyl]-2-pyridinyl]-4-tert-butylphenyl]-4-methylphenol;carbanide;hafnium
CID 159174215
1-[3-(1-adamantyl)-2-methoxy-5-methylphenyl]adamantane
CID 168737597
2-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]-5-methylphenyl]-2-pyridinyl]-4-methylphenyl]-4-tert-butyl-6-(3-tricyclo[5.3.1.04,9]undecanyl)phenol
CID 155058199
2,6-bis[2-[3-(1-adamantyl)-5-tert-butylphenyl]-5-methylphenyl]pyridine
CID 175988123
2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]-5-methylphenyl]-4-methoxy-2-pyridinyl]-4-methylphenyl]-4-tert-butylphenol;2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]-5-propan-2-ylphenyl]-2-pyridinyl]-4-propan-2-ylphenyl]-4-tert-butylphenol;2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-fluoro-2-hydroxyphenyl]-5-propan-2-ylphenyl]-4-methoxy-2-pyridinyl]-4-propan-2-ylphenyl]-4-fluorophenol;carbanide;hafnium;zirconium
CID 159130423
2,6-bis[2-[3-(1-adamantyl)-5-methylphenyl]phenyl]pyridine
CID 175988132
2-(1-adamantyl)-6-[3-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]phenyl]-4-methylphenol
CID 102159811
1-(7-methoxynaphthalen-1-yl)adamantane
CID 173329758
2-[6-[6-(2-hydroxy-4-methylphenyl)-2-pyridinyl]-2-pyridinyl]-5-methylphenol
CID 135544149
4-tert-butyl-2-[2-[6-[2-[3-tert-butyl-5-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]-5-methylphenyl]-4-methoxy-2-pyridinyl]-4-methylphenyl]-6-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenol
CID 155062539
2,6-bis[2-[2-methoxy-5-methyl-3-(2-phenylpropan-2-yl)phenyl]phenyl]pyridine
CID 168890082

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(1-adamantyl)-2-methoxy-5-methylphenyl]-5-methylphenyl]-6-[2-[3-(2-adamantyl)-2-methoxy-5-methylphenyl]-5-methylphenyl]pyridine;carbanide;zirconium(2+)?
The IUPAC name of 2-[2-[3-(1-adamantyl)-2-methoxy-5-methylphenyl]-5-methylphenyl]-6-[2-[3-(2-adamantyl)-2-methoxy-5-methylphenyl]-5-methylphenyl]pyridine;carbanide;zirconium(2+) (CID 174049529) is 2-[2-[3-(1-adamantyl)-2-methoxy-5-methylphenyl]-5-methylphenyl]-6-[2-[3-(2-adamantyl)-2-methoxy-5-methylphenyl]-5-methylphenyl]pyridine;carbanide;zirconium(2+).
What is the SMILES notation for 2-[2-[3-(1-adamantyl)-2-methoxy-5-methylphenyl]-5-methylphenyl]-6-[2-[3-(2-adamantyl)-2-methoxy-5-methylphenyl]-5-methylphenyl]pyridine;carbanide;zirconium(2+)?
The canonical SMILES for 2-[2-[3-(1-adamantyl)-2-methoxy-5-methylphenyl]-5-methylphenyl]-6-[2-[3-(2-adamantyl)-2-methoxy-5-methylphenyl]-5-methylphenyl]pyridine;carbanide;zirconium(2+) is COc1c(-c2ccc(C)cc2-c2cccc(-c3cc(C)ccc3-c3cc(C)cc(C45CC6CC(CC(C6)C4)C5)c3OC)n2)cc(C)cc1C1C2CC3CC(C2)CC1C3.[CH3-].[CH3-].[Zr+2].
What is the InChIKey of 2-[2-[3-(1-adamantyl)-2-methoxy-5-methylphenyl]-5-methylphenyl]-6-[2-[3-(2-adamantyl)-2-methoxy-5-methylphenyl]-5-methylphenyl]pyridine;carbanide;zirconium(2+)?
The InChIKey is RZCFPKWOUKDZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H61NO2.2CH3.Zr/c1-31-10-12-42(46-16-33(3)18-48(53(46)57-5)52-40-24-35-20-36(26-40)27-41(52)25-35)44(14-31)50-8-7-9-51(56-50)45-15-32(2)11-13-43(45)47-17-34(4)19-49(54(47)58-6)55-28-37-21-38(29-55)23-39(22-37)30-55;;;/h7-19,35-41,52H,20-30H2,1-6H3;2*1H3;/q;2*-1;+2.
What are the key properties of 2-[2-[3-(1-adamantyl)-2-methoxy-5-methylphenyl]-5-methylphenyl]-6-[2-[3-(2-adamantyl)-2-methoxy-5-methylphenyl]-5-methylphenyl]pyridine;carbanide;zirconium(2+)?
2-[2-[3-(1-adamantyl)-2-methoxy-5-methylphenyl]-5-methylphenyl]-6-[2-[3-(2-adamantyl)-2-methoxy-5-methylphenyl]-5-methylphenyl]pyridine;carbanide;zirconium(2+) has a molecular weight of 889.39 g/mol, XLogP of 14.91, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(1-adamantyl)-2-methoxy-5-methylphenyl]-5-methylphenyl]-6-[2-[3-(2-adamantyl)-2-methoxy-5-methylphenyl]-5-methylphenyl]pyridine;carbanide;zirconium(2+) is sourced from PubChem (CID 174049529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).