2,5-bis(4-nitrophenyl)-4,6-diphenyl-1,2,3,5-tetrazine

C26H18N6O4 — CID 14737262

IUPAC2,5-bis(4-nitrophenyl)-4,6-diphenyl-1,2,3,5-tetrazine
SMILESO=[N+]([O-])c1ccc(N2N=C(c3ccccc3)N(c3ccc([N+](=O)[O-])cc3)C(c3ccccc3)=N2)cc1
InChIInChI=1S/C26H18N6O4/c33-31(34)23-15-11-21(12-16-23)29-25(19-7-3-1-4-8-19)27-30(22-13-17-24(18-14-22)32(35)36)28-26(29)20-9-5-2-6-10-20/h1-18H
InChIKeyPOSJYKYCKCWGNL-UHFFFAOYSA-N
MW478.47 g/mol
LogP5.55
Rot. Bonds6

About 2,5-bis(4-nitrophenyl)-4,6-diphenyl-1,2,3,5-tetrazine

2,5-bis(4-nitrophenyl)-4,6-diphenyl-1,2,3,5-tetrazine (PubChem CID 14737262) has the molecular formula C26H18N6O4 and a molecular weight of 478.47 g/mol. Its IUPAC name is 2,5-bis(4-nitrophenyl)-4,6-diphenyl-1,2,3,5-tetrazine.

Molecular Properties

Compound Name2,5-bis(4-nitrophenyl)-4,6-diphenyl-1,2,3,5-tetrazine
PubChem CID14737262
Molecular FormulaC26H18N6O4
Molecular Weight478.47 g/mol
Exact Mass478.14
IUPAC Name2,5-bis(4-nitrophenyl)-4,6-diphenyl-1,2,3,5-tetrazine
SMILESO=[N+]([O-])c1ccc(N2N=C(c3ccccc3)N(c3ccc([N+](=O)[O-])cc3)C(c3ccccc3)=N2)cc1
InChIInChI=1S/C26H18N6O4/c33-31(34)23-15-11-21(12-16-23)29-25(19-7-3-1-4-8-19)27-30(22-13-17-24(18-14-22)32(35)36)28-26(29)20-9-5-2-6-10-20/h1-18H
InChIKeyPOSJYKYCKCWGNL-UHFFFAOYSA-N
XLogP5.55
TPSA117.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.47
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

2-(4-nitrophenyl)-4,6-diphenyl-3H-1,2,4,5-tetrazin-2-ium bromide
CID 376149
6-(4-Nitrophenyl)-2,4-diphenylverdazyl
CID 3082339
1,2,3,5-Tetraphenyltetrazole
CID 53874756
Iodophenyl-3-p-nitrophenyl-5-phenyltetrazoliumchloride
CID 129880520
4-(4-Fluorophenyl)-2-(4-nitrophenyl)-5-phenyl-1,2,4-triazol-3-one
CID 16097269
3-fluoro-N'-(N-(4-nitrophenyl)anilino)benzenecarboximidamide
CID 139702542
N~1~,N'~1~-Bis(4-nitrophenyl)-1-benzenecarboximidamide
CID 296377
1,3,4,6-Tetraphenyl-1,2,4,5-tetraazine
CID 3091806
1-(4-Nitrophenyl)-3,5,5-triphenylformazan
CID 3092123
N'-(4-nitrophenyl)-N-phenylbenzenecarboximidamide
CID 12315602
(8aR)-1-(4-nitrophenyl)-3,6,8,8a-tetraphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine
CID 14868163
(8aR)-6-(4-methylphenyl)-1-(4-nitrophenyl)-3,8,8a-triphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine
CID 14868169

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(4-nitrophenyl)-4,6-diphenyl-1,2,3,5-tetrazine?
The IUPAC name of 2,5-bis(4-nitrophenyl)-4,6-diphenyl-1,2,3,5-tetrazine (CID 14737262) is 2,5-bis(4-nitrophenyl)-4,6-diphenyl-1,2,3,5-tetrazine.
What is the SMILES notation for 2,5-bis(4-nitrophenyl)-4,6-diphenyl-1,2,3,5-tetrazine?
The canonical SMILES for 2,5-bis(4-nitrophenyl)-4,6-diphenyl-1,2,3,5-tetrazine is O=[N+]([O-])c1ccc(N2N=C(c3ccccc3)N(c3ccc([N+](=O)[O-])cc3)C(c3ccccc3)=N2)cc1.
What is the InChIKey of 2,5-bis(4-nitrophenyl)-4,6-diphenyl-1,2,3,5-tetrazine?
The InChIKey is POSJYKYCKCWGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N6O4/c33-31(34)23-15-11-21(12-16-23)29-25(19-7-3-1-4-8-19)27-30(22-13-17-24(18-14-22)32(35)36)28-26(29)20-9-5-2-6-10-20/h1-18H.
What are the key properties of 2,5-bis(4-nitrophenyl)-4,6-diphenyl-1,2,3,5-tetrazine?
2,5-bis(4-nitrophenyl)-4,6-diphenyl-1,2,3,5-tetrazine has a molecular weight of 478.47 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(4-nitrophenyl)-4,6-diphenyl-1,2,3,5-tetrazine is sourced from PubChem (CID 14737262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).