N'-(4-chlorophenyl)-2-[2-[2-[[2-(4-chlorophenyl)imino-2-(hydroxyamino)-1-(4-phenylphenyl)ethylidene]amino]ethylamino]ethylimino]-N-hydroxy-2-(4-phenylphenyl)ethanimidamide

C44H39Cl2N7O2 — CID 136716661

IUPACN'-(4-chlorophenyl)-2-[2-[2-[[2-(4-chlorophenyl)imino-2-(hydroxyamino)-1-(4-phenylphenyl)ethylidene]amino]ethylamino]ethylimino]-N-hydroxy-2-(4-phenylphenyl)ethanimidamide
SMILESONC(=N\c1ccc(Cl)cc1)/C(=N\CCNCC/N=C(C(=N\c1ccc(Cl)cc1)\NO)/c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C44H39Cl2N7O2/c45-37-19-23-39(24-20-37)50-43(52-54)41(35-15-11-33(12-16-35)31-7-3-1-4-8-31)48-29-27-47-28-30-49-42(44(53-55)51-40-25-21-38(46)22-26-40)36-17-13-34(14-18-36)32-9-5-2-6-10-32/h1-26,47,54-55H,27-30H2,(H,50,52)(H,51,53)/b48-41-,49-42-
InChIKeyOZQGATUPPKCZQE-SVEQBBASSA-N
MW768.75 g/mol
LogP9.61
Rot. Bonds14

About N'-(4-chlorophenyl)-2-[2-[2-[[2-(4-chlorophenyl)imino-2-(hydroxyamino)-1-(4-phenylphenyl)ethylidene]amino]ethylamino]ethylimino]-N-hydroxy-2-(4-phenylphenyl)ethanimidamide

N'-(4-chlorophenyl)-2-[2-[2-[[2-(4-chlorophenyl)imino-2-(hydroxyamino)-1-(4-phenylphenyl)ethylidene]amino]ethylamino]ethylimino]-N-hydroxy-2-(4-phenylphenyl)ethanimidamide (PubChem CID 136716661) has the molecular formula C44H39Cl2N7O2 and a molecular weight of 768.75 g/mol. Its IUPAC name is N'-(4-chlorophenyl)-2-[2-[2-[[2-(4-chlorophenyl)imino-2-(hydroxyamino)-1-(4-phenylphenyl)ethylidene]amino]ethylamino]ethylimino]-N-hydroxy-2-(4-phenylphenyl)ethanimidamide.

Molecular Properties

Compound NameN'-(4-chlorophenyl)-2-[2-[2-[[2-(4-chlorophenyl)imino-2-(hydroxyamino)-1-(4-phenylphenyl)ethylidene]amino]ethylamino]ethylimino]-N-hydroxy-2-(4-phenylphenyl)ethanimidamide
PubChem CID136716661
Molecular FormulaC44H39Cl2N7O2
Molecular Weight768.75 g/mol
Exact Mass767.25
IUPAC NameN'-(4-chlorophenyl)-2-[2-[2-[[2-(4-chlorophenyl)imino-2-(hydroxyamino)-1-(4-phenylphenyl)ethylidene]amino]ethylamino]ethylimino]-N-hydroxy-2-(4-phenylphenyl)ethanimidamide
SMILESONC(=N\c1ccc(Cl)cc1)/C(=N\CCNCC/N=C(C(=N\c1ccc(Cl)cc1)\NO)/c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C44H39Cl2N7O2/c45-37-19-23-39(24-20-37)50-43(52-54)41(35-15-11-33(12-16-35)31-7-3-1-4-8-31)48-29-27-47-28-30-49-42(44(53-55)51-40-25-21-38(46)22-26-40)36-17-13-34(14-18-36)32-9-5-2-6-10-32/h1-26,47,54-55H,27-30H2,(H,50,52)(H,51,53)/b48-41-,49-42-
InChIKeyOZQGATUPPKCZQE-SVEQBBASSA-N
XLogP9.61
TPSA125.99 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.75
LogP ≤ 59.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-2-hydroxyimino-N',2-diphenylethanimidamide
CID 137229272
4-N-(4-chlorophenyl)-2-N-phenylpentane-2,4-diimine
CID 126613651
1,1-dichloro-N-(4-phenylphenyl)methanimine
CID 138974512
1-(4-chlorophenyl)-N,1-diphenylmethanimine
CID 2803926
4-(4-chlorophenyl)-N-[(2R)-2-hydroxy-2-phenylethyl]benzenecarboximidate
CID 86750727
3-(4-chlorophenyl)imino-1,3-diphenylpropan-1-one
CID 71346027
N'-(4-chlorophenyl)-N-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide tetrafluoroborate
CID 12915384
N-(4-chlorophenyl)-2-fluoro-1-phenylethanimine
CID 174634496
(2E)-N'-[1-[(4-chlorophenyl)methyl]tetrazol-5-yl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide
CID 135678633
4-chloro-N-[2-oxo-2-(4-phenylphenyl)ethyl]benzamide
CID 732485
1-chloro-4-phenylbenzene;ethanamine
CID 174641678
4-chloro-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]benzamide
CID 91907246

Frequently Asked Questions

What is the IUPAC name of N'-(4-chlorophenyl)-2-[2-[2-[[2-(4-chlorophenyl)imino-2-(hydroxyamino)-1-(4-phenylphenyl)ethylidene]amino]ethylamino]ethylimino]-N-hydroxy-2-(4-phenylphenyl)ethanimidamide?
The IUPAC name of N'-(4-chlorophenyl)-2-[2-[2-[[2-(4-chlorophenyl)imino-2-(hydroxyamino)-1-(4-phenylphenyl)ethylidene]amino]ethylamino]ethylimino]-N-hydroxy-2-(4-phenylphenyl)ethanimidamide (CID 136716661) is N'-(4-chlorophenyl)-2-[2-[2-[[2-(4-chlorophenyl)imino-2-(hydroxyamino)-1-(4-phenylphenyl)ethylidene]amino]ethylamino]ethylimino]-N-hydroxy-2-(4-phenylphenyl)ethanimidamide.
What is the SMILES notation for N'-(4-chlorophenyl)-2-[2-[2-[[2-(4-chlorophenyl)imino-2-(hydroxyamino)-1-(4-phenylphenyl)ethylidene]amino]ethylamino]ethylimino]-N-hydroxy-2-(4-phenylphenyl)ethanimidamide?
The canonical SMILES for N'-(4-chlorophenyl)-2-[2-[2-[[2-(4-chlorophenyl)imino-2-(hydroxyamino)-1-(4-phenylphenyl)ethylidene]amino]ethylamino]ethylimino]-N-hydroxy-2-(4-phenylphenyl)ethanimidamide is ONC(=N\c1ccc(Cl)cc1)/C(=N\CCNCC/N=C(C(=N\c1ccc(Cl)cc1)\NO)/c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N'-(4-chlorophenyl)-2-[2-[2-[[2-(4-chlorophenyl)imino-2-(hydroxyamino)-1-(4-phenylphenyl)ethylidene]amino]ethylamino]ethylimino]-N-hydroxy-2-(4-phenylphenyl)ethanimidamide?
The InChIKey is OZQGATUPPKCZQE-SVEQBBASSA-N. The full InChI is InChI=1S/C44H39Cl2N7O2/c45-37-19-23-39(24-20-37)50-43(52-54)41(35-15-11-33(12-16-35)31-7-3-1-4-8-31)48-29-27-47-28-30-49-42(44(53-55)51-40-25-21-38(46)22-26-40)36-17-13-34(14-18-36)32-9-5-2-6-10-32/h1-26,47,54-55H,27-30H2,(H,50,52)(H,51,53)/b48-41-,49-42-.
What are the key properties of N'-(4-chlorophenyl)-2-[2-[2-[[2-(4-chlorophenyl)imino-2-(hydroxyamino)-1-(4-phenylphenyl)ethylidene]amino]ethylamino]ethylimino]-N-hydroxy-2-(4-phenylphenyl)ethanimidamide?
N'-(4-chlorophenyl)-2-[2-[2-[[2-(4-chlorophenyl)imino-2-(hydroxyamino)-1-(4-phenylphenyl)ethylidene]amino]ethylamino]ethylimino]-N-hydroxy-2-(4-phenylphenyl)ethanimidamide has a molecular weight of 768.75 g/mol, XLogP of 9.61, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chlorophenyl)-2-[2-[2-[[2-(4-chlorophenyl)imino-2-(hydroxyamino)-1-(4-phenylphenyl)ethylidene]amino]ethylamino]ethylimino]-N-hydroxy-2-(4-phenylphenyl)ethanimidamide is sourced from PubChem (CID 136716661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).