4-[6-[4-(dimethylamino)phenyl]-1,4-bis(4-nitrophenyl)-1,2,4,5-tetrazin-3-yl]-N,N-dimethylaniline

C30H28N8O4 — CID 622677

IUPAC4-[6-[4-(dimethylamino)phenyl]-1,4-bis(4-nitrophenyl)-1,2,4,5-tetrazin-3-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(c3ccc(N(C)C)cc3)=NN2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C30H28N8O4/c1-33(2)23-9-5-21(6-10-23)29-31-36(26-15-19-28(20-16-26)38(41)42)30(22-7-11-24(12-8-22)34(3)4)32-35(29)25-13-17-27(18-14-25)37(39)40/h5-20H,1-4H3
InChIKeyWCJPUYKQPBBROM-UHFFFAOYSA-N
MW564.61 g/mol
LogP5.69
Rot. Bonds8

About 4-[6-[4-(dimethylamino)phenyl]-1,4-bis(4-nitrophenyl)-1,2,4,5-tetrazin-3-yl]-N,N-dimethylaniline

4-[6-[4-(dimethylamino)phenyl]-1,4-bis(4-nitrophenyl)-1,2,4,5-tetrazin-3-yl]-N,N-dimethylaniline (PubChem CID 622677) has the molecular formula C30H28N8O4 and a molecular weight of 564.61 g/mol. Its IUPAC name is 4-[6-[4-(dimethylamino)phenyl]-1,4-bis(4-nitrophenyl)-1,2,4,5-tetrazin-3-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[6-[4-(dimethylamino)phenyl]-1,4-bis(4-nitrophenyl)-1,2,4,5-tetrazin-3-yl]-N,N-dimethylaniline
PubChem CID622677
Molecular FormulaC30H28N8O4
Molecular Weight564.61 g/mol
Exact Mass564.22
IUPAC Name4-[6-[4-(dimethylamino)phenyl]-1,4-bis(4-nitrophenyl)-1,2,4,5-tetrazin-3-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(c3ccc(N(C)C)cc3)=NN2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C30H28N8O4/c1-33(2)23-9-5-21(6-10-23)29-31-36(26-15-19-28(20-16-26)38(41)42)30(22-7-11-24(12-8-22)34(3)4)32-35(29)25-13-17-27(18-14-25)37(39)40/h5-20H,1-4H3
InChIKeyWCJPUYKQPBBROM-UHFFFAOYSA-N
XLogP5.69
TPSA123.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.61
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

4-[6-[4-(dimethylamino)phenyl]-4-(4-nitrophenyl)-2-pyridinyl]-N,N-dimethylaniline
CID 19421082
N,N-dimethyl-4-(4-nitropyrazol-1-yl)aniline
CID 176615895
CID 10622326
CID 10622326
N,N-dimethyl-4-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]aniline
CID 3809870
4-[(3S)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline
CID 7441627
4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-nitrophenyl)-5-propylpyrazol-3-one
CID 2874094
N,N-dimethyl-4-[(3R)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline
CID 7194736
N,N-dimethyl-4-(4-nitrophenyl)aniline;4-(4-nitrophenyl)benzenethiol;1-(4-nitrophenyl)-4-(trifluoromethyl)benzene
CID 161048800
1-[4-(dimethylamino)phenyl]-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110540885
N,N-dimethyl-4-[4-methyl-5-(4-nitrophenyl)-1,3-thiazol-2-yl]aniline
CID 13443930
3-[4-(dimethylamino)anilino]-1-(3,4-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585554
3-[benzyl(methyl)amino]-1-[4-(dimethylamino)phenyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110540875

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(dimethylamino)phenyl]-1,4-bis(4-nitrophenyl)-1,2,4,5-tetrazin-3-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[6-[4-(dimethylamino)phenyl]-1,4-bis(4-nitrophenyl)-1,2,4,5-tetrazin-3-yl]-N,N-dimethylaniline (CID 622677) is 4-[6-[4-(dimethylamino)phenyl]-1,4-bis(4-nitrophenyl)-1,2,4,5-tetrazin-3-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[6-[4-(dimethylamino)phenyl]-1,4-bis(4-nitrophenyl)-1,2,4,5-tetrazin-3-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[6-[4-(dimethylamino)phenyl]-1,4-bis(4-nitrophenyl)-1,2,4,5-tetrazin-3-yl]-N,N-dimethylaniline is CN(C)c1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(c3ccc(N(C)C)cc3)=NN2c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-[6-[4-(dimethylamino)phenyl]-1,4-bis(4-nitrophenyl)-1,2,4,5-tetrazin-3-yl]-N,N-dimethylaniline?
The InChIKey is WCJPUYKQPBBROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N8O4/c1-33(2)23-9-5-21(6-10-23)29-31-36(26-15-19-28(20-16-26)38(41)42)30(22-7-11-24(12-8-22)34(3)4)32-35(29)25-13-17-27(18-14-25)37(39)40/h5-20H,1-4H3.
What are the key properties of 4-[6-[4-(dimethylamino)phenyl]-1,4-bis(4-nitrophenyl)-1,2,4,5-tetrazin-3-yl]-N,N-dimethylaniline?
4-[6-[4-(dimethylamino)phenyl]-1,4-bis(4-nitrophenyl)-1,2,4,5-tetrazin-3-yl]-N,N-dimethylaniline has a molecular weight of 564.61 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(dimethylamino)phenyl]-1,4-bis(4-nitrophenyl)-1,2,4,5-tetrazin-3-yl]-N,N-dimethylaniline is sourced from PubChem (CID 622677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).