oxidanium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;dichlorozirconium

C32H51Cl2N2O3Zr+ — CID 6850197

IUPACoxidanium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;dichlorozirconium
SMILESCC(C)(C)C1=CC(=CNCCNC=C2C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)C(=O)C(C(C)(C)C)=C1.Cl[Zr]Cl.[OH3+]
InChIInChI=1S/C32H48N2O2.2ClH.H2O.Zr/c1-29(2,3)23-15-21(27(35)25(17-23)31(7,8)9)19-33-13-14-34-20-22-16-24(30(4,5)6)18-26(28(22)36)32(10,11)12;;;;/h15-20,33-34H,13-14H2,1-12H3;2*1H;1H2;/q;;;;+2/p-1
InChIKeyDDEXHBUNPNDIOY-UHFFFAOYSA-M
MW673.90 g/mol
LogP7.44
Rot. Bonds5

About oxidanium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;dichlorozirconium

oxidanium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;dichlorozirconium (PubChem CID 6850197) has the molecular formula C32H51Cl2N2O3Zr+ and a molecular weight of 673.90 g/mol. Its IUPAC name is oxidanium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;dichlorozirconium.

Molecular Properties

Compound Nameoxidanium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;dichlorozirconium
PubChem CID6850197
Molecular FormulaC32H51Cl2N2O3Zr+
Molecular Weight673.90 g/mol
Exact Mass671.23
IUPAC Nameoxidanium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;dichlorozirconium
SMILESCC(C)(C)C1=CC(=CNCCNC=C2C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)C(=O)C(C(C)(C)C)=C1.Cl[Zr]Cl.[OH3+]
InChIInChI=1S/C32H48N2O2.2ClH.H2O.Zr/c1-29(2,3)23-15-21(27(35)25(17-23)31(7,8)9)19-33-13-14-34-20-22-16-24(30(4,5)6)18-26(28(22)36)32(10,11)12;;;;/h15-20,33-34H,13-14H2,1-12H3;2*1H;1H2;/q;;;;+2/p-1
InChIKeyDDEXHBUNPNDIOY-UHFFFAOYSA-M
XLogP7.44
TPSA91.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.90
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxidanium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;dichlorozirconium?
The IUPAC name of oxidanium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;dichlorozirconium (CID 6850197) is oxidanium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;dichlorozirconium.
What is the SMILES notation for oxidanium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;dichlorozirconium?
The canonical SMILES for oxidanium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;dichlorozirconium is CC(C)(C)C1=CC(=CNCCNC=C2C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)C(=O)C(C(C)(C)C)=C1.Cl[Zr]Cl.[OH3+].
What is the InChIKey of oxidanium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;dichlorozirconium?
The InChIKey is DDEXHBUNPNDIOY-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H48N2O2.2ClH.H2O.Zr/c1-29(2,3)23-15-21(27(35)25(17-23)31(7,8)9)19-33-13-14-34-20-22-16-24(30(4,5)6)18-26(28(22)36)32(10,11)12;;;;/h15-20,33-34H,13-14H2,1-12H3;2*1H;1H2;/q;;;;+2/p-1.
What are the key properties of oxidanium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;dichlorozirconium?
oxidanium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;dichlorozirconium has a molecular weight of 673.90 g/mol, XLogP of 7.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxidanium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;dichlorozirconium is sourced from PubChem (CID 6850197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).