carbanide;2-[(3R,5S)-3,5-dimethyl-1-adamantyl]-6-[2-[6-[2-[3-[(3R,5S)-3,5-dimethyl-1-adamantyl]-5-fluoro-2-oxidophenyl]-5-propan-2-ylphenyl]-2-pyridinyl]-4-propan-2-ylphenyl]-4-fluorophenolate;zirconium(4+)

C61H71F2NO2Zr — CID 175700886

IUPACcarbanide;2-[(3R,5S)-3,5-dimethyl-1-adamantyl]-6-[2-[6-[2-[3-[(3R,5S)-3,5-dimethyl-1-adamantyl]-5-fluoro-2-oxidophenyl]-5-propan-2-ylphenyl]-2-pyridinyl]-4-propan-2-ylphenyl]-4-fluorophenolate;zirconium(4+)
SMILESCC(C)c1ccc(-c2cc(F)cc(C34CC5C[C@@](C)(C3)C[C@](C)(C5)C4)c2[O-])c(-c2cccc(-c3cc(C(C)C)ccc3-c3cc(F)cc(C45CC6C[C@@](C)(C4)C[C@](C)(C6)C5)c3[O-])n2)c1.[CH3-].[CH3-].[Zr+4]
InChIInChI=1S/C59H67F2NO2.2CH3.Zr/c1-34(2)38-12-14-42(46-18-40(60)20-48(52(46)63)58-26-36-22-54(5,30-58)28-55(6,23-36)31-58)44(16-38)50-10-9-11-51(62-50)45-17-39(35(3)4)13-15-43(45)47-19-41(61)21-49(53(47)64)59-27-37-24-56(7,32-59)29-57(8,25-37)33-59;;;/h9-21,34-37,63-64H,22-33H2,1-8H3;2*1H3;/q;2*-1;+4/p-2/t36?,37?,54-,55+,56-,57+,58?,59?;;;
InChIKeyQNTNGVUFHZABKC-RLNLBMQBSA-L
MW979.46 g/mol
LogP15.82
Rot. Bonds8

About carbanide;2-[(3R,5S)-3,5-dimethyl-1-adamantyl]-6-[2-[6-[2-[3-[(3R,5S)-3,5-dimethyl-1-adamantyl]-5-fluoro-2-oxidophenyl]-5-propan-2-ylphenyl]-2-pyridinyl]-4-propan-2-ylphenyl]-4-fluorophenolate;zirconium(4+)

carbanide;2-[(3R,5S)-3,5-dimethyl-1-adamantyl]-6-[2-[6-[2-[3-[(3R,5S)-3,5-dimethyl-1-adamantyl]-5-fluoro-2-oxidophenyl]-5-propan-2-ylphenyl]-2-pyridinyl]-4-propan-2-ylphenyl]-4-fluorophenolate;zirconium(4+) (PubChem CID 175700886) has the molecular formula C61H71F2NO2Zr and a molecular weight of 979.46 g/mol. Its IUPAC name is carbanide;2-[(3R,5S)-3,5-dimethyl-1-adamantyl]-6-[2-[6-[2-[3-[(3R,5S)-3,5-dimethyl-1-adamantyl]-5-fluoro-2-oxidophenyl]-5-propan-2-ylphenyl]-2-pyridinyl]-4-propan-2-ylphenyl]-4-fluorophenolate;zirconium(4+).

Molecular Properties

Compound Namecarbanide;2-[(3R,5S)-3,5-dimethyl-1-adamantyl]-6-[2-[6-[2-[3-[(3R,5S)-3,5-dimethyl-1-adamantyl]-5-fluoro-2-oxidophenyl]-5-propan-2-ylphenyl]-2-pyridinyl]-4-propan-2-ylphenyl]-4-fluorophenolate;zirconium(4+)
PubChem CID175700886
Molecular FormulaC61H71F2NO2Zr
Molecular Weight979.46 g/mol
Exact Mass977.45
IUPAC Namecarbanide;2-[(3R,5S)-3,5-dimethyl-1-adamantyl]-6-[2-[6-[2-[3-[(3R,5S)-3,5-dimethyl-1-adamantyl]-5-fluoro-2-oxidophenyl]-5-propan-2-ylphenyl]-2-pyridinyl]-4-propan-2-ylphenyl]-4-fluorophenolate;zirconium(4+)
SMILESCC(C)c1ccc(-c2cc(F)cc(C34CC5C[C@@](C)(C3)C[C@](C)(C5)C4)c2[O-])c(-c2cccc(-c3cc(C(C)C)ccc3-c3cc(F)cc(C45CC6C[C@@](C)(C4)C[C@](C)(C6)C5)c3[O-])n2)c1.[CH3-].[CH3-].[Zr+4]
InChIInChI=1S/C59H67F2NO2.2CH3.Zr/c1-34(2)38-12-14-42(46-18-40(60)20-48(52(46)63)58-26-36-22-54(5,30-58)28-55(6,23-36)31-58)44(16-38)50-10-9-11-51(62-50)45-17-39(35(3)4)13-15-43(45)47-19-41(61)21-49(53(47)64)59-27-37-24-56(7,32-59)29-57(8,25-37)33-59;;;/h9-21,34-37,63-64H,22-33H2,1-8H3;2*1H3;/q;2*-1;+4/p-2/t36?,37?,54-,55+,56-,57+,58?,59?;;;
InChIKeyQNTNGVUFHZABKC-RLNLBMQBSA-L
XLogP15.82
TPSA59.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.46
LogP ≤ 515.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze carbanide;2-[(3R,5S)-3,5-dimethyl-1-adamantyl]-6-[2-[6-[2-[3-[(3R,5S)-3,5-dimethyl-1-adamantyl]-5-fluoro-2-oxidophenyl]-5-propan-2-ylphenyl]-2-pyridinyl]-4-propan-2-ylphenyl]-4-fluorophenolate;zirconium(4+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbanide;2-[(3R,5S)-3,5-dimethyl-1-adamantyl]-6-[2-[6-[2-[3-[(3R,5S)-3,5-dimethyl-1-adamantyl]-5-fluoro-2-oxidophenyl]-5-propan-2-ylphenyl]-2-pyridinyl]-4-propan-2-ylphenyl]-4-fluorophenolate;zirconium(4+)?
The IUPAC name of carbanide;2-[(3R,5S)-3,5-dimethyl-1-adamantyl]-6-[2-[6-[2-[3-[(3R,5S)-3,5-dimethyl-1-adamantyl]-5-fluoro-2-oxidophenyl]-5-propan-2-ylphenyl]-2-pyridinyl]-4-propan-2-ylphenyl]-4-fluorophenolate;zirconium(4+) (CID 175700886) is carbanide;2-[(3R,5S)-3,5-dimethyl-1-adamantyl]-6-[2-[6-[2-[3-[(3R,5S)-3,5-dimethyl-1-adamantyl]-5-fluoro-2-oxidophenyl]-5-propan-2-ylphenyl]-2-pyridinyl]-4-propan-2-ylphenyl]-4-fluorophenolate;zirconium(4+).
What is the SMILES notation for carbanide;2-[(3R,5S)-3,5-dimethyl-1-adamantyl]-6-[2-[6-[2-[3-[(3R,5S)-3,5-dimethyl-1-adamantyl]-5-fluoro-2-oxidophenyl]-5-propan-2-ylphenyl]-2-pyridinyl]-4-propan-2-ylphenyl]-4-fluorophenolate;zirconium(4+)?
The canonical SMILES for carbanide;2-[(3R,5S)-3,5-dimethyl-1-adamantyl]-6-[2-[6-[2-[3-[(3R,5S)-3,5-dimethyl-1-adamantyl]-5-fluoro-2-oxidophenyl]-5-propan-2-ylphenyl]-2-pyridinyl]-4-propan-2-ylphenyl]-4-fluorophenolate;zirconium(4+) is CC(C)c1ccc(-c2cc(F)cc(C34CC5C[C@@](C)(C3)C[C@](C)(C5)C4)c2[O-])c(-c2cccc(-c3cc(C(C)C)ccc3-c3cc(F)cc(C45CC6C[C@@](C)(C4)C[C@](C)(C6)C5)c3[O-])n2)c1.[CH3-].[CH3-].[Zr+4].
What is the InChIKey of carbanide;2-[(3R,5S)-3,5-dimethyl-1-adamantyl]-6-[2-[6-[2-[3-[(3R,5S)-3,5-dimethyl-1-adamantyl]-5-fluoro-2-oxidophenyl]-5-propan-2-ylphenyl]-2-pyridinyl]-4-propan-2-ylphenyl]-4-fluorophenolate;zirconium(4+)?
The InChIKey is QNTNGVUFHZABKC-RLNLBMQBSA-L. The full InChI is InChI=1S/C59H67F2NO2.2CH3.Zr/c1-34(2)38-12-14-42(46-18-40(60)20-48(52(46)63)58-26-36-22-54(5,30-58)28-55(6,23-36)31-58)44(16-38)50-10-9-11-51(62-50)45-17-39(35(3)4)13-15-43(45)47-19-41(61)21-49(53(47)64)59-27-37-24-56(7,32-59)29-57(8,25-37)33-59;;;/h9-21,34-37,63-64H,22-33H2,1-8H3;2*1H3;/q;2*-1;+4/p-2/t36?,37?,54-,55+,56-,57+,58?,59?;;;.
What are the key properties of carbanide;2-[(3R,5S)-3,5-dimethyl-1-adamantyl]-6-[2-[6-[2-[3-[(3R,5S)-3,5-dimethyl-1-adamantyl]-5-fluoro-2-oxidophenyl]-5-propan-2-ylphenyl]-2-pyridinyl]-4-propan-2-ylphenyl]-4-fluorophenolate;zirconium(4+)?
carbanide;2-[(3R,5S)-3,5-dimethyl-1-adamantyl]-6-[2-[6-[2-[3-[(3R,5S)-3,5-dimethyl-1-adamantyl]-5-fluoro-2-oxidophenyl]-5-propan-2-ylphenyl]-2-pyridinyl]-4-propan-2-ylphenyl]-4-fluorophenolate;zirconium(4+) has a molecular weight of 979.46 g/mol, XLogP of 15.82, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;2-[(3R,5S)-3,5-dimethyl-1-adamantyl]-6-[2-[6-[2-[3-[(3R,5S)-3,5-dimethyl-1-adamantyl]-5-fluoro-2-oxidophenyl]-5-propan-2-ylphenyl]-2-pyridinyl]-4-propan-2-ylphenyl]-4-fluorophenolate;zirconium(4+) is sourced from PubChem (CID 175700886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).