(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;zirconium

C36H54N2O2Zr — CID 11490607

IUPAC(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;zirconium
SMILESCC(C)(C)C1=C/C(=C/N[C@H]2CCCC[C@@H]2N/C=C2/C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)C(=O)C(C(C)(C)C)=C1.[Zr]
InChIInChI=1S/C36H54N2O2.Zr/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;/h17-22,29-30,37-38H,13-16H2,1-12H3;/b23-21-,24-22-;/t29-,30-;/m0./s1
InChIKeyDKGGXRXIFPJCLB-YAZOOCGISA-N
MW638.06 g/mol
LogP8.30
Rot. Bonds4

About (6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;zirconium

(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;zirconium (PubChem CID 11490607) has the molecular formula C36H54N2O2Zr and a molecular weight of 638.06 g/mol. Its IUPAC name is (6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;zirconium.

Molecular Properties

Compound Name(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;zirconium
PubChem CID11490607
Molecular FormulaC36H54N2O2Zr
Molecular Weight638.06 g/mol
Exact Mass636.32
IUPAC Name(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;zirconium
SMILESCC(C)(C)C1=C/C(=C/N[C@H]2CCCC[C@@H]2N/C=C2/C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)C(=O)C(C(C)(C)C)=C1.[Zr]
InChIInChI=1S/C36H54N2O2.Zr/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;/h17-22,29-30,37-38H,13-16H2,1-12H3;/b23-21-,24-22-;/t29-,30-;/m0./s1
InChIKeyDKGGXRXIFPJCLB-YAZOOCGISA-N
XLogP8.30
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.06
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;zirconium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;zirconium?
The IUPAC name of (6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;zirconium (CID 11490607) is (6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;zirconium.
What is the SMILES notation for (6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;zirconium?
The canonical SMILES for (6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;zirconium is CC(C)(C)C1=C/C(=C/N[C@H]2CCCC[C@@H]2N/C=C2/C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)C(=O)C(C(C)(C)C)=C1.[Zr].
What is the InChIKey of (6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;zirconium?
The InChIKey is DKGGXRXIFPJCLB-YAZOOCGISA-N. The full InChI is InChI=1S/C36H54N2O2.Zr/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;/h17-22,29-30,37-38H,13-16H2,1-12H3;/b23-21-,24-22-;/t29-,30-;/m0./s1.
What are the key properties of (6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;zirconium?
(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;zirconium has a molecular weight of 638.06 g/mol, XLogP of 8.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;zirconium is sourced from PubChem (CID 11490607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).