(7Z)-2-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole

C26H22N4O4 — CID 46859219

IUPAC(7Z)-2-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole
SMILESO=[N+]([O-])c1ccc(/C=C2/CCCC3C2=NN(c2ccc([N+](=O)[O-])cc2)C3c2ccccc2)cc1
InChIInChI=1S/C26H22N4O4/c31-29(32)22-11-9-18(10-12-22)17-20-7-4-8-24-25(20)27-28(26(24)19-5-2-1-3-6-19)21-13-15-23(16-14-21)30(33)34/h1-3,5-6,9-17,24,26H,4,7-8H2/b20-17-
InChIKeyDJSUJOQACAFWHA-JZJYNLBNSA-N
MW454.49 g/mol
LogP6.30
Rot. Bonds5

About (7Z)-2-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole

(7Z)-2-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole (PubChem CID 46859219) has the molecular formula C26H22N4O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is (7Z)-2-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole.

Molecular Properties

Compound Name(7Z)-2-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole
PubChem CID46859219
Molecular FormulaC26H22N4O4
Molecular Weight454.49 g/mol
Exact Mass454.16
IUPAC Name(7Z)-2-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole
SMILESO=[N+]([O-])c1ccc(/C=C2/CCCC3C2=NN(c2ccc([N+](=O)[O-])cc2)C3c2ccccc2)cc1
InChIInChI=1S/C26H22N4O4/c31-29(32)22-11-9-18(10-12-22)17-20-7-4-8-24-25(20)27-28(26(24)19-5-2-1-3-6-19)21-13-15-23(16-14-21)30(33)34/h1-3,5-6,9-17,24,26H,4,7-8H2/b20-17-
InChIKeyDJSUJOQACAFWHA-JZJYNLBNSA-N
XLogP6.30
TPSA101.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 56.30
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 (7Z)-2-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole?
The IUPAC name of (7Z)-2-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole (CID 46859219) is (7Z)-2-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole.
What is the SMILES notation for (7Z)-2-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole?
The canonical SMILES for (7Z)-2-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole is O=[N+]([O-])c1ccc(/C=C2/CCCC3C2=NN(c2ccc([N+](=O)[O-])cc2)C3c2ccccc2)cc1.
What is the InChIKey of (7Z)-2-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole?
The InChIKey is DJSUJOQACAFWHA-JZJYNLBNSA-N. The full InChI is InChI=1S/C26H22N4O4/c31-29(32)22-11-9-18(10-12-22)17-20-7-4-8-24-25(20)27-28(26(24)19-5-2-1-3-6-19)21-13-15-23(16-14-21)30(33)34/h1-3,5-6,9-17,24,26H,4,7-8H2/b20-17-.
What are the key properties of (7Z)-2-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole?
(7Z)-2-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole has a molecular weight of 454.49 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-2-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole is sourced from PubChem (CID 46859219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).