dicyclohexyl-[5-(4-nitrophenyl)-1-phenyltriazol-4-yl]phosphane

C26H31N4O2P — CID 58856385

IUPACdicyclohexyl-[5-(4-nitrophenyl)-1-phenyltriazol-4-yl]phosphane
SMILESO=[N+]([O-])c1ccc(-c2c(P(C3CCCCC3)C3CCCCC3)nnn2-c2ccccc2)cc1
InChIInChI=1S/C26H31N4O2P/c31-30(32)22-18-16-20(17-19-22)25-26(27-28-29(25)21-10-4-1-5-11-21)33(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1,4-5,10-11,16-19,23-24H,2-3,6-9,12-15H2
InChIKeyXWBRARCXXLSQIN-UHFFFAOYSA-N
MW462.53 g/mol
LogP6.62
Rot. Bonds6

About dicyclohexyl-[5-(4-nitrophenyl)-1-phenyltriazol-4-yl]phosphane

dicyclohexyl-[5-(4-nitrophenyl)-1-phenyltriazol-4-yl]phosphane (PubChem CID 58856385) has the molecular formula C26H31N4O2P and a molecular weight of 462.53 g/mol. Its IUPAC name is dicyclohexyl-[5-(4-nitrophenyl)-1-phenyltriazol-4-yl]phosphane.

Molecular Properties

Compound Namedicyclohexyl-[5-(4-nitrophenyl)-1-phenyltriazol-4-yl]phosphane
PubChem CID58856385
Molecular FormulaC26H31N4O2P
Molecular Weight462.53 g/mol
Exact Mass462.22
IUPAC Namedicyclohexyl-[5-(4-nitrophenyl)-1-phenyltriazol-4-yl]phosphane
SMILESO=[N+]([O-])c1ccc(-c2c(P(C3CCCCC3)C3CCCCC3)nnn2-c2ccccc2)cc1
InChIInChI=1S/C26H31N4O2P/c31-30(32)22-18-16-20(17-19-22)25-26(27-28-29(25)21-10-4-1-5-11-21)33(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1,4-5,10-11,16-19,23-24H,2-3,6-9,12-15H2
InChIKeyXWBRARCXXLSQIN-UHFFFAOYSA-N
XLogP6.62
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.53
LogP ≤ 56.62
H-Bond Donors ≤ 50
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

cyclohexane;ethene;nitrobenzene
CID 174971101
3-methyl-5-(4-nitrophenyl)-1-phenylpyrazole-4-carboxylic acid
CID 15448847
1-(4-nitrophenyl)-3,4,5-triphenylpyrazole
CID 59515058
2-[(1R)-1-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 25443051
2-[(1S)-1-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 25443054
3-[benzyl(methyl)amino]-1-cyclooctyl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541553
1-(4-nitrophenyl)-5-[(2S)-3-phenyl-2H-azirin-2-yl]tetrazole
CID 154719238
6-nitro-3-phenyl-1,2,3-benzotriazin-4-one
CID 91824463
4-(4,5-dihydro-1H-imidazol-2-yl)-5-(4-methylphenyl)-1-(4-nitrophenyl)triazole
CID 15169142
7-(4-nitrophenyl)-7-azabicyclo[4.1.0]heptane
CID 15469334
4-naphthalen-2-yl-3-(4-nitrophenyl)triazolo[4,5-c]quinoline
CID 15867137
5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylic acid
CID 2771356

Frequently Asked Questions

What is the IUPAC name of dicyclohexyl-[5-(4-nitrophenyl)-1-phenyltriazol-4-yl]phosphane?
The IUPAC name of dicyclohexyl-[5-(4-nitrophenyl)-1-phenyltriazol-4-yl]phosphane (CID 58856385) is dicyclohexyl-[5-(4-nitrophenyl)-1-phenyltriazol-4-yl]phosphane.
What is the SMILES notation for dicyclohexyl-[5-(4-nitrophenyl)-1-phenyltriazol-4-yl]phosphane?
The canonical SMILES for dicyclohexyl-[5-(4-nitrophenyl)-1-phenyltriazol-4-yl]phosphane is O=[N+]([O-])c1ccc(-c2c(P(C3CCCCC3)C3CCCCC3)nnn2-c2ccccc2)cc1.
What is the InChIKey of dicyclohexyl-[5-(4-nitrophenyl)-1-phenyltriazol-4-yl]phosphane?
The InChIKey is XWBRARCXXLSQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N4O2P/c31-30(32)22-18-16-20(17-19-22)25-26(27-28-29(25)21-10-4-1-5-11-21)33(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1,4-5,10-11,16-19,23-24H,2-3,6-9,12-15H2.
What are the key properties of dicyclohexyl-[5-(4-nitrophenyl)-1-phenyltriazol-4-yl]phosphane?
dicyclohexyl-[5-(4-nitrophenyl)-1-phenyltriazol-4-yl]phosphane has a molecular weight of 462.53 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl-[5-(4-nitrophenyl)-1-phenyltriazol-4-yl]phosphane is sourced from PubChem (CID 58856385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).