(1-nitronaphthalen-2-yl)methyl-triphenylphosphanium

C29H23NO2P+ — CID 71338092

IUPAC(1-nitronaphthalen-2-yl)methyl-triphenylphosphanium
SMILESO=[N+]([O-])c1c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccc2ccccc12
InChIInChI=1S/C29H23NO2P/c31-30(32)29-24(21-20-23-12-10-11-19-28(23)29)22-33(25-13-4-1-5-14-25,26-15-6-2-7-16-26)27-17-8-3-9-18-27/h1-21H,22H2/q+1
InChIKeyZZQDZXMXUKRFER-UHFFFAOYSA-N
MW448.48 g/mol
LogP6.24
Rot. Bonds6

About (1-nitronaphthalen-2-yl)methyl-triphenylphosphanium

(1-nitronaphthalen-2-yl)methyl-triphenylphosphanium (PubChem CID 71338092) has the molecular formula C29H23NO2P+ and a molecular weight of 448.48 g/mol. Its IUPAC name is (1-nitronaphthalen-2-yl)methyl-triphenylphosphanium.

Molecular Properties

Compound Name(1-nitronaphthalen-2-yl)methyl-triphenylphosphanium
PubChem CID71338092
Molecular FormulaC29H23NO2P+
Molecular Weight448.48 g/mol
Exact Mass448.15
IUPAC Name(1-nitronaphthalen-2-yl)methyl-triphenylphosphanium
SMILESO=[N+]([O-])c1c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccc2ccccc12
InChIInChI=1S/C29H23NO2P/c31-30(32)29-24(21-20-23-12-10-11-19-28(23)29)22-33(25-13-4-1-5-14-25,26-15-6-2-7-16-26)27-17-8-3-9-18-27/h1-21H,22H2/q+1
InChIKeyZZQDZXMXUKRFER-UHFFFAOYSA-N
XLogP6.24
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.48
LogP ≤ 56.24
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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Frequently Asked Questions

What is the IUPAC name of (1-nitronaphthalen-2-yl)methyl-triphenylphosphanium?
The IUPAC name of (1-nitronaphthalen-2-yl)methyl-triphenylphosphanium (CID 71338092) is (1-nitronaphthalen-2-yl)methyl-triphenylphosphanium.
What is the SMILES notation for (1-nitronaphthalen-2-yl)methyl-triphenylphosphanium?
The canonical SMILES for (1-nitronaphthalen-2-yl)methyl-triphenylphosphanium is O=[N+]([O-])c1c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccc2ccccc12.
What is the InChIKey of (1-nitronaphthalen-2-yl)methyl-triphenylphosphanium?
The InChIKey is ZZQDZXMXUKRFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO2P/c31-30(32)29-24(21-20-23-12-10-11-19-28(23)29)22-33(25-13-4-1-5-14-25,26-15-6-2-7-16-26)27-17-8-3-9-18-27/h1-21H,22H2/q+1.
What are the key properties of (1-nitronaphthalen-2-yl)methyl-triphenylphosphanium?
(1-nitronaphthalen-2-yl)methyl-triphenylphosphanium has a molecular weight of 448.48 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-nitronaphthalen-2-yl)methyl-triphenylphosphanium is sourced from PubChem (CID 71338092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).