3-(4-nitrophenyl)-1,2',3',3',4-pentakis-phenylspiro[1,2,4-triazole-5,1'-isoindole]

C45H33N5O2 — CID 11835673

IUPAC3-(4-nitrophenyl)-1,2',3',3',4-pentakis-phenylspiro[1,2,4-triazole-5,1'-isoindole]
SMILESO=[N+]([O-])c1ccc(C2=NN(c3ccccc3)C3(c4ccccc4C(c4ccccc4)(c4ccccc4)N3c3ccccc3)N2c2ccccc2)cc1
InChIInChI=1S/C45H33N5O2/c51-50(52)40-32-30-34(31-33-40)43-46-49(39-26-14-5-15-27-39)45(47(43)37-22-10-3-11-23-37)42-29-17-16-28-41(42)44(35-18-6-1-7-19-35,36-20-8-2-9-21-36)48(45)38-24-12-4-13-25-38/h1-33H
InChIKeyMHMJSZPKPDAMKI-UHFFFAOYSA-N
MW675.79 g/mol
LogP9.91
Rot. Bonds7

About 3-(4-nitrophenyl)-1,2',3',3',4-pentakis-phenylspiro[1,2,4-triazole-5,1'-isoindole]

3-(4-nitrophenyl)-1,2',3',3',4-pentakis-phenylspiro[1,2,4-triazole-5,1'-isoindole] (PubChem CID 11835673) has the molecular formula C45H33N5O2 and a molecular weight of 675.79 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-1,2',3',3',4-pentakis-phenylspiro[1,2,4-triazole-5,1'-isoindole].

Molecular Properties

Compound Name3-(4-nitrophenyl)-1,2',3',3',4-pentakis-phenylspiro[1,2,4-triazole-5,1'-isoindole]
PubChem CID11835673
Molecular FormulaC45H33N5O2
Molecular Weight675.79 g/mol
Exact Mass675.26
IUPAC Name3-(4-nitrophenyl)-1,2',3',3',4-pentakis-phenylspiro[1,2,4-triazole-5,1'-isoindole]
SMILESO=[N+]([O-])c1ccc(C2=NN(c3ccccc3)C3(c4ccccc4C(c4ccccc4)(c4ccccc4)N3c3ccccc3)N2c2ccccc2)cc1
InChIInChI=1S/C45H33N5O2/c51-50(52)40-32-30-34(31-33-40)43-46-49(39-26-14-5-15-27-39)45(47(43)37-22-10-3-11-23-37)42-29-17-16-28-41(42)44(35-18-6-1-7-19-35,36-20-8-2-9-21-36)48(45)38-24-12-4-13-25-38/h1-33H
InChIKeyMHMJSZPKPDAMKI-UHFFFAOYSA-N
XLogP9.91
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.79
LogP ≤ 59.91
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-1,2',3',3',4-pentakis-phenylspiro[1,2,4-triazole-5,1'-isoindole]?
The IUPAC name of 3-(4-nitrophenyl)-1,2',3',3',4-pentakis-phenylspiro[1,2,4-triazole-5,1'-isoindole] (CID 11835673) is 3-(4-nitrophenyl)-1,2',3',3',4-pentakis-phenylspiro[1,2,4-triazole-5,1'-isoindole].
What is the SMILES notation for 3-(4-nitrophenyl)-1,2',3',3',4-pentakis-phenylspiro[1,2,4-triazole-5,1'-isoindole]?
The canonical SMILES for 3-(4-nitrophenyl)-1,2',3',3',4-pentakis-phenylspiro[1,2,4-triazole-5,1'-isoindole] is O=[N+]([O-])c1ccc(C2=NN(c3ccccc3)C3(c4ccccc4C(c4ccccc4)(c4ccccc4)N3c3ccccc3)N2c2ccccc2)cc1.
What is the InChIKey of 3-(4-nitrophenyl)-1,2',3',3',4-pentakis-phenylspiro[1,2,4-triazole-5,1'-isoindole]?
The InChIKey is MHMJSZPKPDAMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33N5O2/c51-50(52)40-32-30-34(31-33-40)43-46-49(39-26-14-5-15-27-39)45(47(43)37-22-10-3-11-23-37)42-29-17-16-28-41(42)44(35-18-6-1-7-19-35,36-20-8-2-9-21-36)48(45)38-24-12-4-13-25-38/h1-33H.
What are the key properties of 3-(4-nitrophenyl)-1,2',3',3',4-pentakis-phenylspiro[1,2,4-triazole-5,1'-isoindole]?
3-(4-nitrophenyl)-1,2',3',3',4-pentakis-phenylspiro[1,2,4-triazole-5,1'-isoindole] has a molecular weight of 675.79 g/mol, XLogP of 9.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-1,2',3',3',4-pentakis-phenylspiro[1,2,4-triazole-5,1'-isoindole] is sourced from PubChem (CID 11835673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).