(1R)-5,7-dimethyl-6-(4-methylphenyl)-N-(4-nitrophenyl)-1-oxo-2-phenylpyrrolo[3,4-d]diazaphosphinin-1-amine

C26H24N5O3P — CID 25361057

IUPAC(1R)-5,7-dimethyl-6-(4-methylphenyl)-N-(4-nitrophenyl)-1-oxo-2-phenylpyrrolo[3,4-d]diazaphosphinin-1-amine
SMILESCc1ccc(-n2c(C)c3c(c2C)[P@@](=O)(Nc2ccc([N+](=O)[O-])cc2)N(c2ccccc2)N=C3)cc1
InChIInChI=1S/C26H24N5O3P/c1-18-9-13-22(14-10-18)29-19(2)25-17-27-30(23-7-5-4-6-8-23)35(34,26(25)20(29)3)28-21-11-15-24(16-12-21)31(32)33/h4-17H,1-3H3,(H,28,34)/t35-/m1/s1
InChIKeyXNRRYRMTRKLAGG-PGUFJCEWSA-N
MW485.48 g/mol
LogP6.10
Rot. Bonds5

About (1R)-5,7-dimethyl-6-(4-methylphenyl)-N-(4-nitrophenyl)-1-oxo-2-phenylpyrrolo[3,4-d]diazaphosphinin-1-amine

(1R)-5,7-dimethyl-6-(4-methylphenyl)-N-(4-nitrophenyl)-1-oxo-2-phenylpyrrolo[3,4-d]diazaphosphinin-1-amine (PubChem CID 25361057) has the molecular formula C26H24N5O3P and a molecular weight of 485.48 g/mol. Its IUPAC name is (1R)-5,7-dimethyl-6-(4-methylphenyl)-N-(4-nitrophenyl)-1-oxo-2-phenylpyrrolo[3,4-d]diazaphosphinin-1-amine.

Molecular Properties

Compound Name(1R)-5,7-dimethyl-6-(4-methylphenyl)-N-(4-nitrophenyl)-1-oxo-2-phenylpyrrolo[3,4-d]diazaphosphinin-1-amine
PubChem CID25361057
Molecular FormulaC26H24N5O3P
Molecular Weight485.48 g/mol
Exact Mass485.16
IUPAC Name(1R)-5,7-dimethyl-6-(4-methylphenyl)-N-(4-nitrophenyl)-1-oxo-2-phenylpyrrolo[3,4-d]diazaphosphinin-1-amine
SMILESCc1ccc(-n2c(C)c3c(c2C)[P@@](=O)(Nc2ccc([N+](=O)[O-])cc2)N(c2ccccc2)N=C3)cc1
InChIInChI=1S/C26H24N5O3P/c1-18-9-13-22(14-10-18)29-19(2)25-17-27-30(23-7-5-4-6-8-23)35(34,26(25)20(29)3)28-21-11-15-24(16-12-21)31(32)33/h4-17H,1-3H3,(H,28,34)/t35-/m1/s1
InChIKeyXNRRYRMTRKLAGG-PGUFJCEWSA-N
XLogP6.10
TPSA92.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.48
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(4-nitrophenyl)-3-oxo-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
CID 5051120
3-[5,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)imino-6-phenylpyrrolo[3,4-d]diazaphosphinin-2-yl]propanenitrile
CID 5048590
1-(4-methylphenyl)-5-nitro-2-(4-nitrophenyl)imidazole
CID 174944724
1-(4-methylphenyl)-2-(4-nitrophenyl)-3-phenylguanidine
CID 136768349
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 3640775
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
benzenethiol;1-methyl-4-nitrobenzene
CID 159323045
5-methyl-3-(4-nitrophenyl)-1-phenylpyrazol-4-ol
CID 15026182
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
N-(4-methylphenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 150426452
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528

Frequently Asked Questions

What is the IUPAC name of (1R)-5,7-dimethyl-6-(4-methylphenyl)-N-(4-nitrophenyl)-1-oxo-2-phenylpyrrolo[3,4-d]diazaphosphinin-1-amine?
The IUPAC name of (1R)-5,7-dimethyl-6-(4-methylphenyl)-N-(4-nitrophenyl)-1-oxo-2-phenylpyrrolo[3,4-d]diazaphosphinin-1-amine (CID 25361057) is (1R)-5,7-dimethyl-6-(4-methylphenyl)-N-(4-nitrophenyl)-1-oxo-2-phenylpyrrolo[3,4-d]diazaphosphinin-1-amine.
What is the SMILES notation for (1R)-5,7-dimethyl-6-(4-methylphenyl)-N-(4-nitrophenyl)-1-oxo-2-phenylpyrrolo[3,4-d]diazaphosphinin-1-amine?
The canonical SMILES for (1R)-5,7-dimethyl-6-(4-methylphenyl)-N-(4-nitrophenyl)-1-oxo-2-phenylpyrrolo[3,4-d]diazaphosphinin-1-amine is Cc1ccc(-n2c(C)c3c(c2C)[P@@](=O)(Nc2ccc([N+](=O)[O-])cc2)N(c2ccccc2)N=C3)cc1.
What is the InChIKey of (1R)-5,7-dimethyl-6-(4-methylphenyl)-N-(4-nitrophenyl)-1-oxo-2-phenylpyrrolo[3,4-d]diazaphosphinin-1-amine?
The InChIKey is XNRRYRMTRKLAGG-PGUFJCEWSA-N. The full InChI is InChI=1S/C26H24N5O3P/c1-18-9-13-22(14-10-18)29-19(2)25-17-27-30(23-7-5-4-6-8-23)35(34,26(25)20(29)3)28-21-11-15-24(16-12-21)31(32)33/h4-17H,1-3H3,(H,28,34)/t35-/m1/s1.
What are the key properties of (1R)-5,7-dimethyl-6-(4-methylphenyl)-N-(4-nitrophenyl)-1-oxo-2-phenylpyrrolo[3,4-d]diazaphosphinin-1-amine?
(1R)-5,7-dimethyl-6-(4-methylphenyl)-N-(4-nitrophenyl)-1-oxo-2-phenylpyrrolo[3,4-d]diazaphosphinin-1-amine has a molecular weight of 485.48 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-5,7-dimethyl-6-(4-methylphenyl)-N-(4-nitrophenyl)-1-oxo-2-phenylpyrrolo[3,4-d]diazaphosphinin-1-amine is sourced from PubChem (CID 25361057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).