(NZ,Z)-N-[chloro(phenyl)methylidene]benzenecarbohydrazonoyl chloride;2,6-dimethylaniline;4-(2,6-dimethylphenyl)-3,5-diphenyl-1,2,4-triazole

C44H40Cl2N6 — CID 172936128

IUPAC(NZ,Z)-N-[chloro(phenyl)methylidene]benzenecarbohydrazonoyl chloride;2,6-dimethylaniline;4-(2,6-dimethylphenyl)-3,5-diphenyl-1,2,4-triazole
SMILESCc1cccc(C)c1-n1c(-c2ccccc2)nnc1-c1ccccc1.Cc1cccc(C)c1N.Cl/C(=N\N=C(/Cl)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H19N3.C14H10Cl2N2.C8H11N/c1-16-10-9-11-17(2)20(16)25-21(18-12-5-3-6-13-18)23-24-22(25)19-14-7-4-8-15-19;15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12;1-6-4-3-5-7(2)8(6)9/h3-15H,1-2H3;1-10H;3-5H,9H2,1-2H3/b;17-13-,18-14-;
InChIKeyRBDUVKYELYMOKF-ACIDLJRWSA-N
MW723.75 g/mol
LogP11.38
Rot. Bonds6

About (NZ,Z)-N-[chloro(phenyl)methylidene]benzenecarbohydrazonoyl chloride;2,6-dimethylaniline;4-(2,6-dimethylphenyl)-3,5-diphenyl-1,2,4-triazole

(NZ,Z)-N-[chloro(phenyl)methylidene]benzenecarbohydrazonoyl chloride;2,6-dimethylaniline;4-(2,6-dimethylphenyl)-3,5-diphenyl-1,2,4-triazole (PubChem CID 172936128) has the molecular formula C44H40Cl2N6 and a molecular weight of 723.75 g/mol. Its IUPAC name is (NZ,Z)-N-[chloro(phenyl)methylidene]benzenecarbohydrazonoyl chloride;2,6-dimethylaniline;4-(2,6-dimethylphenyl)-3,5-diphenyl-1,2,4-triazole.

Molecular Properties

Compound Name(NZ,Z)-N-[chloro(phenyl)methylidene]benzenecarbohydrazonoyl chloride;2,6-dimethylaniline;4-(2,6-dimethylphenyl)-3,5-diphenyl-1,2,4-triazole
PubChem CID172936128
Molecular FormulaC44H40Cl2N6
Molecular Weight723.75 g/mol
Exact Mass722.27
IUPAC Name(NZ,Z)-N-[chloro(phenyl)methylidene]benzenecarbohydrazonoyl chloride;2,6-dimethylaniline;4-(2,6-dimethylphenyl)-3,5-diphenyl-1,2,4-triazole
SMILESCc1cccc(C)c1-n1c(-c2ccccc2)nnc1-c1ccccc1.Cc1cccc(C)c1N.Cl/C(=N\N=C(/Cl)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H19N3.C14H10Cl2N2.C8H11N/c1-16-10-9-11-17(2)20(16)25-21(18-12-5-3-6-13-18)23-24-22(25)19-14-7-4-8-15-19;15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12;1-6-4-3-5-7(2)8(6)9/h3-15H,1-2H3;1-10H;3-5H,9H2,1-2H3/b;17-13-,18-14-;
InChIKeyRBDUVKYELYMOKF-ACIDLJRWSA-N
XLogP11.38
TPSA81.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.75
LogP ≤ 511.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NZ,Z)-N-[chloro(phenyl)methylidene]benzenecarbohydrazonoyl chloride;2,6-dimethylaniline;4-(2,6-dimethylphenyl)-3,5-diphenyl-1,2,4-triazole?
The IUPAC name of (NZ,Z)-N-[chloro(phenyl)methylidene]benzenecarbohydrazonoyl chloride;2,6-dimethylaniline;4-(2,6-dimethylphenyl)-3,5-diphenyl-1,2,4-triazole (CID 172936128) is (NZ,Z)-N-[chloro(phenyl)methylidene]benzenecarbohydrazonoyl chloride;2,6-dimethylaniline;4-(2,6-dimethylphenyl)-3,5-diphenyl-1,2,4-triazole.
What is the SMILES notation for (NZ,Z)-N-[chloro(phenyl)methylidene]benzenecarbohydrazonoyl chloride;2,6-dimethylaniline;4-(2,6-dimethylphenyl)-3,5-diphenyl-1,2,4-triazole?
The canonical SMILES for (NZ,Z)-N-[chloro(phenyl)methylidene]benzenecarbohydrazonoyl chloride;2,6-dimethylaniline;4-(2,6-dimethylphenyl)-3,5-diphenyl-1,2,4-triazole is Cc1cccc(C)c1-n1c(-c2ccccc2)nnc1-c1ccccc1.Cc1cccc(C)c1N.Cl/C(=N\N=C(/Cl)c1ccccc1)c1ccccc1.
What is the InChIKey of (NZ,Z)-N-[chloro(phenyl)methylidene]benzenecarbohydrazonoyl chloride;2,6-dimethylaniline;4-(2,6-dimethylphenyl)-3,5-diphenyl-1,2,4-triazole?
The InChIKey is RBDUVKYELYMOKF-ACIDLJRWSA-N. The full InChI is InChI=1S/C22H19N3.C14H10Cl2N2.C8H11N/c1-16-10-9-11-17(2)20(16)25-21(18-12-5-3-6-13-18)23-24-22(25)19-14-7-4-8-15-19;15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12;1-6-4-3-5-7(2)8(6)9/h3-15H,1-2H3;1-10H;3-5H,9H2,1-2H3/b;17-13-,18-14-;.
What are the key properties of (NZ,Z)-N-[chloro(phenyl)methylidene]benzenecarbohydrazonoyl chloride;2,6-dimethylaniline;4-(2,6-dimethylphenyl)-3,5-diphenyl-1,2,4-triazole?
(NZ,Z)-N-[chloro(phenyl)methylidene]benzenecarbohydrazonoyl chloride;2,6-dimethylaniline;4-(2,6-dimethylphenyl)-3,5-diphenyl-1,2,4-triazole has a molecular weight of 723.75 g/mol, XLogP of 11.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ,Z)-N-[chloro(phenyl)methylidene]benzenecarbohydrazonoyl chloride;2,6-dimethylaniline;4-(2,6-dimethylphenyl)-3,5-diphenyl-1,2,4-triazole is sourced from PubChem (CID 172936128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).