tritert-butyl-[(4-nitrophenyl)methyl]phosphanium bromide

C19H33BrNO2P — CID 25022002

IUPACtritert-butyl-[(4-nitrophenyl)methyl]phosphanium bromide
SMILESCC(C)(C)[P+](Cc1ccc([N+](=O)[O-])cc1)(C(C)(C)C)C(C)(C)C.[Br-]
InChIInChI=1S/C19H33NO2P.BrH/c1-17(2,3)23(18(4,5)6,19(7,8)9)14-15-10-12-16(13-11-15)20(21)22;/h10-13H,14H2,1-9H3;1H/q+1;/p-1
InChIKeySSAHUUPWJNYGID-UHFFFAOYSA-M
MW418.36 g/mol
LogP3.51
Rot. Bonds3

About tritert-butyl-[(4-nitrophenyl)methyl]phosphanium bromide

tritert-butyl-[(4-nitrophenyl)methyl]phosphanium bromide (PubChem CID 25022002) has the molecular formula C19H33BrNO2P and a molecular weight of 418.36 g/mol. Its IUPAC name is tritert-butyl-[(4-nitrophenyl)methyl]phosphanium bromide.

Molecular Properties

Compound Nametritert-butyl-[(4-nitrophenyl)methyl]phosphanium bromide
PubChem CID25022002
Molecular FormulaC19H33BrNO2P
Molecular Weight418.36 g/mol
Exact Mass417.14
IUPAC Nametritert-butyl-[(4-nitrophenyl)methyl]phosphanium bromide
SMILESCC(C)(C)[P+](Cc1ccc([N+](=O)[O-])cc1)(C(C)(C)C)C(C)(C)C.[Br-]
InChIInChI=1S/C19H33NO2P.BrH/c1-17(2,3)23(18(4,5)6,19(7,8)9)14-15-10-12-16(13-11-15)20(21)22;/h10-13H,14H2,1-9H3;1H/q+1;/p-1
InChIKeySSAHUUPWJNYGID-UHFFFAOYSA-M
XLogP3.51
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.36
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-[(2R)-2-(chloromethyl)-3,3-dimethylbutyl]-4-nitrobenzene
CID 67989574
1-(2,3-dibromo-2-methylbutyl)-4-nitrobenzene
CID 121221221
azane;1-ethyl-4-nitrobenzene
CID 19043225
[2,3-dimethyl-4-(4-nitrophenyl)butan-2-yl] carbamate
CID 150316550
1-nitro-2-(4-nitrophenyl)ethanamine
CID 87584339
5-methyl-1-(4-nitrophenyl)hexan-2-ol
CID 63017698
1-nitro-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]benzene
CID 139245825
(2R)-2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 97000933
2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 83637269
methyl 3,3-dimethyl-2-[(4-nitrophenyl)methyl]butanoate
CID 59667753
1-[2-chloro-2-(4-propan-2-ylphenyl)ethyl]-4-nitrobenzene
CID 63518674
1-chloro-2-(4-nitrophenyl)ethanamine
CID 70573232

Frequently Asked Questions

What is the IUPAC name of tritert-butyl-[(4-nitrophenyl)methyl]phosphanium bromide?
The IUPAC name of tritert-butyl-[(4-nitrophenyl)methyl]phosphanium bromide (CID 25022002) is tritert-butyl-[(4-nitrophenyl)methyl]phosphanium bromide.
What is the SMILES notation for tritert-butyl-[(4-nitrophenyl)methyl]phosphanium bromide?
The canonical SMILES for tritert-butyl-[(4-nitrophenyl)methyl]phosphanium bromide is CC(C)(C)[P+](Cc1ccc([N+](=O)[O-])cc1)(C(C)(C)C)C(C)(C)C.[Br-].
What is the InChIKey of tritert-butyl-[(4-nitrophenyl)methyl]phosphanium bromide?
The InChIKey is SSAHUUPWJNYGID-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H33NO2P.BrH/c1-17(2,3)23(18(4,5)6,19(7,8)9)14-15-10-12-16(13-11-15)20(21)22;/h10-13H,14H2,1-9H3;1H/q+1;/p-1.
What are the key properties of tritert-butyl-[(4-nitrophenyl)methyl]phosphanium bromide?
tritert-butyl-[(4-nitrophenyl)methyl]phosphanium bromide has a molecular weight of 418.36 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tritert-butyl-[(4-nitrophenyl)methyl]phosphanium bromide is sourced from PubChem (CID 25022002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).