(6Z)-6-(anilinomethylidene)-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-one;(6E)-6-(anilinomethylidene)-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-one;dichlorozirconium

C36H42Cl2N2O2Zr — CID 11411395

IUPAC(6Z)-6-(anilinomethylidene)-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-one;(6E)-6-(anilinomethylidene)-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-one;dichlorozirconium
SMILESCC1=C/C(=C/Nc2ccccc2)C(=O)C(C(C)(C)C)=C1.CC1=C/C(=C\Nc2ccccc2)C(=O)C(C(C)(C)C)=C1.Cl[Zr]Cl
InChIInChI=1S/2C18H21NO.2ClH.Zr/c2*1-13-10-14(12-19-15-8-6-5-7-9-15)17(20)16(11-13)18(2,3)4;;;/h2*5-12,19H,1-4H3;2*1H;/q;;;;+2/p-2/b14-12+;14-12-;;;
InChIKeyDRBVZIPCYQQKKV-MTHFEZGSSA-L
MW696.87 g/mol
LogP10.34
Rot. Bonds4

About (6Z)-6-(anilinomethylidene)-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-one;(6E)-6-(anilinomethylidene)-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-one;dichlorozirconium

(6Z)-6-(anilinomethylidene)-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-one;(6E)-6-(anilinomethylidene)-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-one;dichlorozirconium (PubChem CID 11411395) has the molecular formula C36H42Cl2N2O2Zr and a molecular weight of 696.87 g/mol. Its IUPAC name is (6Z)-6-(anilinomethylidene)-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-one;(6E)-6-(anilinomethylidene)-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-one;dichlorozirconium.

Molecular Properties

Compound Name(6Z)-6-(anilinomethylidene)-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-one;(6E)-6-(anilinomethylidene)-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-one;dichlorozirconium
PubChem CID11411395
Molecular FormulaC36H42Cl2N2O2Zr
Molecular Weight696.87 g/mol
Exact Mass694.17
IUPAC Name(6Z)-6-(anilinomethylidene)-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-one;(6E)-6-(anilinomethylidene)-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-one;dichlorozirconium
SMILESCC1=C/C(=C/Nc2ccccc2)C(=O)C(C(C)(C)C)=C1.CC1=C/C(=C\Nc2ccccc2)C(=O)C(C(C)(C)C)=C1.Cl[Zr]Cl
InChIInChI=1S/2C18H21NO.2ClH.Zr/c2*1-13-10-14(12-19-15-8-6-5-7-9-15)17(20)16(11-13)18(2,3)4;;;/h2*5-12,19H,1-4H3;2*1H;/q;;;;+2/p-2/b14-12+;14-12-;;;
InChIKeyDRBVZIPCYQQKKV-MTHFEZGSSA-L
XLogP10.34
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.87
LogP ≤ 510.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6Z)-6-(anilinomethylidene)-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-one;(6E)-6-(anilinomethylidene)-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-one;dichlorozirconium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6Z)-6-(anilinomethylidene)-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-one;(6E)-6-(anilinomethylidene)-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-one;dichlorozirconium?
The IUPAC name of (6Z)-6-(anilinomethylidene)-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-one;(6E)-6-(anilinomethylidene)-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-one;dichlorozirconium (CID 11411395) is (6Z)-6-(anilinomethylidene)-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-one;(6E)-6-(anilinomethylidene)-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-one;dichlorozirconium.
What is the SMILES notation for (6Z)-6-(anilinomethylidene)-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-one;(6E)-6-(anilinomethylidene)-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-one;dichlorozirconium?
The canonical SMILES for (6Z)-6-(anilinomethylidene)-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-one;(6E)-6-(anilinomethylidene)-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-one;dichlorozirconium is CC1=C/C(=C/Nc2ccccc2)C(=O)C(C(C)(C)C)=C1.CC1=C/C(=C\Nc2ccccc2)C(=O)C(C(C)(C)C)=C1.Cl[Zr]Cl.
What is the InChIKey of (6Z)-6-(anilinomethylidene)-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-one;(6E)-6-(anilinomethylidene)-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-one;dichlorozirconium?
The InChIKey is DRBVZIPCYQQKKV-MTHFEZGSSA-L. The full InChI is InChI=1S/2C18H21NO.2ClH.Zr/c2*1-13-10-14(12-19-15-8-6-5-7-9-15)17(20)16(11-13)18(2,3)4;;;/h2*5-12,19H,1-4H3;2*1H;/q;;;;+2/p-2/b14-12+;14-12-;;;.
What are the key properties of (6Z)-6-(anilinomethylidene)-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-one;(6E)-6-(anilinomethylidene)-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-one;dichlorozirconium?
(6Z)-6-(anilinomethylidene)-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-one;(6E)-6-(anilinomethylidene)-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-one;dichlorozirconium has a molecular weight of 696.87 g/mol, XLogP of 10.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-(anilinomethylidene)-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-one;(6E)-6-(anilinomethylidene)-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-one;dichlorozirconium is sourced from PubChem (CID 11411395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).