O-[5-[(Z)-2-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]ethenyl]-2-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-4-nitrophenoxy]hydroxylamine

C49H43N5O4 — CID 59954751

IUPACO-[5-[(Z)-2-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]ethenyl]-2-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-4-nitrophenoxy]hydroxylamine
SMILESCc1ccc(N(c2ccccc2)c2ccc(/C=C\c3cc([N+](=O)[O-])c(/C=C\c4ccc(N(c5ccccc5)c5ccc(N(C)C)cc5)cc4)cc3OON)cc2)cc1
InChIInChI=1S/C49H43N5O4/c1-36-14-24-44(25-15-36)52(42-10-6-4-7-11-42)45-28-20-38(21-29-45)17-23-40-34-48(54(55)56)39(35-49(40)57-58-50)22-16-37-18-26-46(27-19-37)53(43-12-8-5-9-13-43)47-32-30-41(31-33-47)51(2)3/h4-35H,50H2,1-3H3/b22-16-,23-17-
InChIKeyMLILDKAUEBZHEO-IDUDEYGOSA-N
MW765.91 g/mol
LogP12.43
Rot. Bonds14

About O-[5-[(Z)-2-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]ethenyl]-2-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-4-nitrophenoxy]hydroxylamine

O-[5-[(Z)-2-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]ethenyl]-2-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-4-nitrophenoxy]hydroxylamine (PubChem CID 59954751) has the molecular formula C49H43N5O4 and a molecular weight of 765.91 g/mol. Its IUPAC name is O-[5-[(Z)-2-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]ethenyl]-2-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-4-nitrophenoxy]hydroxylamine.

Molecular Properties

Compound NameO-[5-[(Z)-2-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]ethenyl]-2-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-4-nitrophenoxy]hydroxylamine
PubChem CID59954751
Molecular FormulaC49H43N5O4
Molecular Weight765.91 g/mol
Exact Mass765.33
IUPAC NameO-[5-[(Z)-2-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]ethenyl]-2-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-4-nitrophenoxy]hydroxylamine
SMILESCc1ccc(N(c2ccccc2)c2ccc(/C=C\c3cc([N+](=O)[O-])c(/C=C\c4ccc(N(c5ccccc5)c5ccc(N(C)C)cc5)cc4)cc3OON)cc2)cc1
InChIInChI=1S/C49H43N5O4/c1-36-14-24-44(25-15-36)52(42-10-6-4-7-11-42)45-28-20-38(21-29-45)17-23-40-34-48(54(55)56)39(35-49(40)57-58-50)22-16-37-18-26-46(27-19-37)53(43-12-8-5-9-13-43)47-32-30-41(31-33-47)51(2)3/h4-35H,50H2,1-3H3/b22-16-,23-17-
InChIKeyMLILDKAUEBZHEO-IDUDEYGOSA-N
XLogP12.43
TPSA97.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.91
LogP ≤ 512.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-[5-[(Z)-2-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]ethenyl]-2-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-4-nitrophenoxy]hydroxylamine?
The IUPAC name of O-[5-[(Z)-2-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]ethenyl]-2-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-4-nitrophenoxy]hydroxylamine (CID 59954751) is O-[5-[(Z)-2-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]ethenyl]-2-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-4-nitrophenoxy]hydroxylamine.
What is the SMILES notation for O-[5-[(Z)-2-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]ethenyl]-2-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-4-nitrophenoxy]hydroxylamine?
The canonical SMILES for O-[5-[(Z)-2-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]ethenyl]-2-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-4-nitrophenoxy]hydroxylamine is Cc1ccc(N(c2ccccc2)c2ccc(/C=C\c3cc([N+](=O)[O-])c(/C=C\c4ccc(N(c5ccccc5)c5ccc(N(C)C)cc5)cc4)cc3OON)cc2)cc1.
What is the InChIKey of O-[5-[(Z)-2-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]ethenyl]-2-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-4-nitrophenoxy]hydroxylamine?
The InChIKey is MLILDKAUEBZHEO-IDUDEYGOSA-N. The full InChI is InChI=1S/C49H43N5O4/c1-36-14-24-44(25-15-36)52(42-10-6-4-7-11-42)45-28-20-38(21-29-45)17-23-40-34-48(54(55)56)39(35-49(40)57-58-50)22-16-37-18-26-46(27-19-37)53(43-12-8-5-9-13-43)47-32-30-41(31-33-47)51(2)3/h4-35H,50H2,1-3H3/b22-16-,23-17-.
What are the key properties of O-[5-[(Z)-2-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]ethenyl]-2-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-4-nitrophenoxy]hydroxylamine?
O-[5-[(Z)-2-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]ethenyl]-2-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-4-nitrophenoxy]hydroxylamine has a molecular weight of 765.91 g/mol, XLogP of 12.43, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-[5-[(Z)-2-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]ethenyl]-2-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-4-nitrophenoxy]hydroxylamine is sourced from PubChem (CID 59954751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).