N-[[4-[2,4,5-tris[4-(hydroxyiminomethyl)phenyl]phenyl]phenyl]methylidene]hydroxylamine

C34H26N4O4 — CID 135496903

IUPACN-[[4-[2,4,5-tris[4-(hydroxyiminomethyl)phenyl]phenyl]phenyl]methylidene]hydroxylamine
SMILESON=Cc1ccc(-c2cc(-c3ccc(C=NO)cc3)c(-c3ccc(C=NO)cc3)cc2-c2ccc(C=NO)cc2)cc1
InChIInChI=1S/C34H26N4O4/c39-35-19-23-1-9-27(10-2-23)31-17-33(29-13-5-25(6-14-29)21-37-41)34(30-15-7-26(8-16-30)22-38-42)18-32(31)28-11-3-24(4-12-28)20-36-40/h1-22,39-42H
InChIKeyPTEHTRMFBWWGSU-UHFFFAOYSA-N
MW554.61 g/mol
LogP7.59
Rot. Bonds8

About N-[[4-[2,4,5-tris[4-(hydroxyiminomethyl)phenyl]phenyl]phenyl]methylidene]hydroxylamine

N-[[4-[2,4,5-tris[4-(hydroxyiminomethyl)phenyl]phenyl]phenyl]methylidene]hydroxylamine (PubChem CID 135496903) has the molecular formula C34H26N4O4 and a molecular weight of 554.61 g/mol. Its IUPAC name is N-[[4-[2,4,5-tris[4-(hydroxyiminomethyl)phenyl]phenyl]phenyl]methylidene]hydroxylamine.

Molecular Properties

Compound NameN-[[4-[2,4,5-tris[4-(hydroxyiminomethyl)phenyl]phenyl]phenyl]methylidene]hydroxylamine
PubChem CID135496903
Molecular FormulaC34H26N4O4
Molecular Weight554.61 g/mol
Exact Mass554.20
IUPAC NameN-[[4-[2,4,5-tris[4-(hydroxyiminomethyl)phenyl]phenyl]phenyl]methylidene]hydroxylamine
SMILESON=Cc1ccc(-c2cc(-c3ccc(C=NO)cc3)c(-c3ccc(C=NO)cc3)cc2-c2ccc(C=NO)cc2)cc1
InChIInChI=1S/C34H26N4O4/c39-35-19-23-1-9-27(10-2-23)31-17-33(29-13-5-25(6-14-29)21-37-41)34(30-15-7-26(8-16-30)22-38-42)18-32(31)28-11-3-24(4-12-28)20-36-40/h1-22,39-42H
InChIKeyPTEHTRMFBWWGSU-UHFFFAOYSA-N
XLogP7.59
TPSA130.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.61
LogP ≤ 57.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 N-[[4-[2,4,5-tris[4-(hydroxyiminomethyl)phenyl]phenyl]phenyl]methylidene]hydroxylamine?
The IUPAC name of N-[[4-[2,4,5-tris[4-(hydroxyiminomethyl)phenyl]phenyl]phenyl]methylidene]hydroxylamine (CID 135496903) is N-[[4-[2,4,5-tris[4-(hydroxyiminomethyl)phenyl]phenyl]phenyl]methylidene]hydroxylamine.
What is the SMILES notation for N-[[4-[2,4,5-tris[4-(hydroxyiminomethyl)phenyl]phenyl]phenyl]methylidene]hydroxylamine?
The canonical SMILES for N-[[4-[2,4,5-tris[4-(hydroxyiminomethyl)phenyl]phenyl]phenyl]methylidene]hydroxylamine is ON=Cc1ccc(-c2cc(-c3ccc(C=NO)cc3)c(-c3ccc(C=NO)cc3)cc2-c2ccc(C=NO)cc2)cc1.
What is the InChIKey of N-[[4-[2,4,5-tris[4-(hydroxyiminomethyl)phenyl]phenyl]phenyl]methylidene]hydroxylamine?
The InChIKey is PTEHTRMFBWWGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N4O4/c39-35-19-23-1-9-27(10-2-23)31-17-33(29-13-5-25(6-14-29)21-37-41)34(30-15-7-26(8-16-30)22-38-42)18-32(31)28-11-3-24(4-12-28)20-36-40/h1-22,39-42H.
What are the key properties of N-[[4-[2,4,5-tris[4-(hydroxyiminomethyl)phenyl]phenyl]phenyl]methylidene]hydroxylamine?
N-[[4-[2,4,5-tris[4-(hydroxyiminomethyl)phenyl]phenyl]phenyl]methylidene]hydroxylamine has a molecular weight of 554.61 g/mol, XLogP of 7.59, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2,4,5-tris[4-(hydroxyiminomethyl)phenyl]phenyl]phenyl]methylidene]hydroxylamine is sourced from PubChem (CID 135496903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).