tert-butyl-(2,4-dibromophenoxy)-(2-methoxy-5-nitrophenyl)imino-pyridin-4-yl-λ5-phosphane

C22H22Br2N3O4P — CID 4224578

IUPACtert-butyl-(2,4-dibromophenoxy)-(2-methoxy-5-nitrophenyl)imino-pyridin-4-yl-λ5-phosphane
SMILESCOc1ccc([N+](=O)[O-])cc1N=P(Oc1ccc(Br)cc1Br)(c1ccncc1)C(C)(C)C
InChIInChI=1S/C22H22Br2N3O4P/c1-22(2,3)32(17-9-11-25-12-10-17,31-20-7-5-15(23)13-18(20)24)26-19-14-16(27(28)29)6-8-21(19)30-4/h5-14H,1-4H3
InChIKeyLEURASKLDJJWRG-UHFFFAOYSA-N
MW583.22 g/mol
LogP7.47
Rot. Bonds6

About tert-butyl-(2,4-dibromophenoxy)-(2-methoxy-5-nitrophenyl)imino-pyridin-4-yl-λ5-phosphane

tert-butyl-(2,4-dibromophenoxy)-(2-methoxy-5-nitrophenyl)imino-pyridin-4-yl-λ5-phosphane (PubChem CID 4224578) has the molecular formula C22H22Br2N3O4P and a molecular weight of 583.22 g/mol. Its IUPAC name is tert-butyl-(2,4-dibromophenoxy)-(2-methoxy-5-nitrophenyl)imino-pyridin-4-yl-λ5-phosphane.

Molecular Properties

Compound Nametert-butyl-(2,4-dibromophenoxy)-(2-methoxy-5-nitrophenyl)imino-pyridin-4-yl-λ5-phosphane
PubChem CID4224578
Molecular FormulaC22H22Br2N3O4P
Molecular Weight583.22 g/mol
Exact Mass580.97
IUPAC Nametert-butyl-(2,4-dibromophenoxy)-(2-methoxy-5-nitrophenyl)imino-pyridin-4-yl-λ5-phosphane
SMILESCOc1ccc([N+](=O)[O-])cc1N=P(Oc1ccc(Br)cc1Br)(c1ccncc1)C(C)(C)C
InChIInChI=1S/C22H22Br2N3O4P/c1-22(2,3)32(17-9-11-25-12-10-17,31-20-7-5-15(23)13-18(20)24)26-19-14-16(27(28)29)6-8-21(19)30-4/h5-14H,1-4H3
InChIKeyLEURASKLDJJWRG-UHFFFAOYSA-N
XLogP7.47
TPSA86.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.22
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-(2,4-dibromophenoxy)-(2-nitrophenyl)imino-pyridin-4-yl-λ5-phosphane
CID 4070185
4-[[tert-butyl-(2,4-dibromophenoxy)-pyridin-4-yl-λ5-phosphanylidene]amino]benzenesulfonamide
CID 3530268
tert-butyl-(2-methoxyethoxy)-(2-methoxy-5-nitrophenyl)imino-(5-methylfuran-2-yl)-λ5-phosphane
CID 7689522
2,4-dibromo-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 63492407
tert-butyl-(2-ethoxyethoxy)-(2-methoxy-5-nitrophenyl)imino-(5-methylfuran-2-yl)-λ5-phosphane
CID 7689586
(2-bromo-5-nitrophenyl)imino-tert-butyl-(5-methylfuran-2-yl)-quinolin-8-yloxy-λ5-phosphane
CID 97354586
N-[(5-bromo-2-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4717802
N-[(5-bromo-2-methoxyphenyl)methyl]-2-chloro-4-nitroaniline
CID 43686199
N-(2-methoxy-4-nitrophenyl)-1-pyridin-4-ylmethanimine
CID 3058440
2-chloro-1-(2,4-dibromophenoxy)-4-nitrobenzene
CID 5161397
dimethyl 2-(2-methoxy-5-nitrophenyl)iminobutanedioate
CID 71391978
N-(4-bromo-2-fluorophenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8822705

Frequently Asked Questions

What is the IUPAC name of tert-butyl-(2,4-dibromophenoxy)-(2-methoxy-5-nitrophenyl)imino-pyridin-4-yl-λ5-phosphane?
The IUPAC name of tert-butyl-(2,4-dibromophenoxy)-(2-methoxy-5-nitrophenyl)imino-pyridin-4-yl-λ5-phosphane (CID 4224578) is tert-butyl-(2,4-dibromophenoxy)-(2-methoxy-5-nitrophenyl)imino-pyridin-4-yl-λ5-phosphane.
What is the SMILES notation for tert-butyl-(2,4-dibromophenoxy)-(2-methoxy-5-nitrophenyl)imino-pyridin-4-yl-λ5-phosphane?
The canonical SMILES for tert-butyl-(2,4-dibromophenoxy)-(2-methoxy-5-nitrophenyl)imino-pyridin-4-yl-λ5-phosphane is COc1ccc([N+](=O)[O-])cc1N=P(Oc1ccc(Br)cc1Br)(c1ccncc1)C(C)(C)C.
What is the InChIKey of tert-butyl-(2,4-dibromophenoxy)-(2-methoxy-5-nitrophenyl)imino-pyridin-4-yl-λ5-phosphane?
The InChIKey is LEURASKLDJJWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Br2N3O4P/c1-22(2,3)32(17-9-11-25-12-10-17,31-20-7-5-15(23)13-18(20)24)26-19-14-16(27(28)29)6-8-21(19)30-4/h5-14H,1-4H3.
What are the key properties of tert-butyl-(2,4-dibromophenoxy)-(2-methoxy-5-nitrophenyl)imino-pyridin-4-yl-λ5-phosphane?
tert-butyl-(2,4-dibromophenoxy)-(2-methoxy-5-nitrophenyl)imino-pyridin-4-yl-λ5-phosphane has a molecular weight of 583.22 g/mol, XLogP of 7.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-(2,4-dibromophenoxy)-(2-methoxy-5-nitrophenyl)imino-pyridin-4-yl-λ5-phosphane is sourced from PubChem (CID 4224578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).