4-[4-(2,4-dinitrophenyl)-10-(3-methylphenyl)-7-thia-1,3,4,9,11-pentazatricyclo[6.3.0.02,6]undeca-2,8,10-trien-5-yl]-N,N-dimethylaniline

C26H22N8O4S — CID 100998223

IUPAC4-[4-(2,4-dinitrophenyl)-10-(3-methylphenyl)-7-thia-1,3,4,9,11-pentazatricyclo[6.3.0.02,6]undeca-2,8,10-trien-5-yl]-N,N-dimethylaniline
SMILESCc1cccc(-c2nc3n(n2)C2=NN(c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])C(c4ccc(N(C)C)cc4)C2S3)c1
InChIInChI=1S/C26H22N8O4S/c1-15-5-4-6-17(13-15)24-27-26-32(28-24)25-23(39-26)22(16-7-9-18(10-8-16)30(2)3)31(29-25)20-12-11-19(33(35)36)14-21(20)34(37)38/h4-14,22-23H,1-3H3
InChIKeyWBFPVLBAFDHXPU-UHFFFAOYSA-N
MW542.58 g/mol
LogP5.03
Rot. Bonds6

About 4-[4-(2,4-dinitrophenyl)-10-(3-methylphenyl)-7-thia-1,3,4,9,11-pentazatricyclo[6.3.0.02,6]undeca-2,8,10-trien-5-yl]-N,N-dimethylaniline

4-[4-(2,4-dinitrophenyl)-10-(3-methylphenyl)-7-thia-1,3,4,9,11-pentazatricyclo[6.3.0.02,6]undeca-2,8,10-trien-5-yl]-N,N-dimethylaniline (PubChem CID 100998223) has the molecular formula C26H22N8O4S and a molecular weight of 542.58 g/mol. Its IUPAC name is 4-[4-(2,4-dinitrophenyl)-10-(3-methylphenyl)-7-thia-1,3,4,9,11-pentazatricyclo[6.3.0.02,6]undeca-2,8,10-trien-5-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[4-(2,4-dinitrophenyl)-10-(3-methylphenyl)-7-thia-1,3,4,9,11-pentazatricyclo[6.3.0.02,6]undeca-2,8,10-trien-5-yl]-N,N-dimethylaniline
PubChem CID100998223
Molecular FormulaC26H22N8O4S
Molecular Weight542.58 g/mol
Exact Mass542.15
IUPAC Name4-[4-(2,4-dinitrophenyl)-10-(3-methylphenyl)-7-thia-1,3,4,9,11-pentazatricyclo[6.3.0.02,6]undeca-2,8,10-trien-5-yl]-N,N-dimethylaniline
SMILESCc1cccc(-c2nc3n(n2)C2=NN(c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])C(c4ccc(N(C)C)cc4)C2S3)c1
InChIInChI=1S/C26H22N8O4S/c1-15-5-4-6-17(13-15)24-27-26-32(28-24)25-23(39-26)22(16-7-9-18(10-8-16)30(2)3)31(29-25)20-12-11-19(33(35)36)14-21(20)34(37)38/h4-14,22-23H,1-3H3
InChIKeyWBFPVLBAFDHXPU-UHFFFAOYSA-N
XLogP5.03
TPSA135.83 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500542.58
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(5R,6R)-4-(2,4-dinitrophenyl)-10-(4-methylphenyl)-7-thia-1,3,4,9,11-pentazatricyclo[6.3.0.02,6]undeca-2,8,10-trien-5-yl]-N,N-dimethylaniline
CID 100933195
N,N-dimethyl-4-[10-(3-methylphenyl)-4-phenyl-7-thia-1,3,4,9,11-pentazatricyclo[6.3.0.02,6]undeca-2,8,10-trien-5-yl]aniline
CID 100998224
N,N-dimethyl-4-[(5S,6S)-10-(4-methylphenyl)-4-phenyl-7-thia-1,3,4,9,11-pentazatricyclo[6.3.0.02,6]undeca-2,8,10-trien-5-yl]aniline
CID 100933202
4-(2,4-dinitrophenyl)-5-(4-methoxyphenyl)-7-thia-1,3,4,9-tetrazatricyclo[6.5.0.02,6]trideca-2,8-diene
CID 10671969
N,N-dimethyl-4-[(6S)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 7052198
5-(2,4-dinitrophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 8895313
2-(3-methylphenyl)-5-phenyl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
CID 4229508
(5R)-2-(3-methylphenyl)-5-phenyl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
CID 7160480
(5R)-5-(4-fluorophenyl)-2-(3-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
CID 7160452
1-(2,4-dinitrophenyl)-3-N,3-N,5-N,5-N-tetramethylpyrazole-3,5-diamine
CID 15563781
1-methyl-3-nitrobenzene
CID 7422
N,N-dimethyl-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
CID 46264878

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-dinitrophenyl)-10-(3-methylphenyl)-7-thia-1,3,4,9,11-pentazatricyclo[6.3.0.02,6]undeca-2,8,10-trien-5-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[4-(2,4-dinitrophenyl)-10-(3-methylphenyl)-7-thia-1,3,4,9,11-pentazatricyclo[6.3.0.02,6]undeca-2,8,10-trien-5-yl]-N,N-dimethylaniline (CID 100998223) is 4-[4-(2,4-dinitrophenyl)-10-(3-methylphenyl)-7-thia-1,3,4,9,11-pentazatricyclo[6.3.0.02,6]undeca-2,8,10-trien-5-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[4-(2,4-dinitrophenyl)-10-(3-methylphenyl)-7-thia-1,3,4,9,11-pentazatricyclo[6.3.0.02,6]undeca-2,8,10-trien-5-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[4-(2,4-dinitrophenyl)-10-(3-methylphenyl)-7-thia-1,3,4,9,11-pentazatricyclo[6.3.0.02,6]undeca-2,8,10-trien-5-yl]-N,N-dimethylaniline is Cc1cccc(-c2nc3n(n2)C2=NN(c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])C(c4ccc(N(C)C)cc4)C2S3)c1.
What is the InChIKey of 4-[4-(2,4-dinitrophenyl)-10-(3-methylphenyl)-7-thia-1,3,4,9,11-pentazatricyclo[6.3.0.02,6]undeca-2,8,10-trien-5-yl]-N,N-dimethylaniline?
The InChIKey is WBFPVLBAFDHXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N8O4S/c1-15-5-4-6-17(13-15)24-27-26-32(28-24)25-23(39-26)22(16-7-9-18(10-8-16)30(2)3)31(29-25)20-12-11-19(33(35)36)14-21(20)34(37)38/h4-14,22-23H,1-3H3.
What are the key properties of 4-[4-(2,4-dinitrophenyl)-10-(3-methylphenyl)-7-thia-1,3,4,9,11-pentazatricyclo[6.3.0.02,6]undeca-2,8,10-trien-5-yl]-N,N-dimethylaniline?
4-[4-(2,4-dinitrophenyl)-10-(3-methylphenyl)-7-thia-1,3,4,9,11-pentazatricyclo[6.3.0.02,6]undeca-2,8,10-trien-5-yl]-N,N-dimethylaniline has a molecular weight of 542.58 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4-dinitrophenyl)-10-(3-methylphenyl)-7-thia-1,3,4,9,11-pentazatricyclo[6.3.0.02,6]undeca-2,8,10-trien-5-yl]-N,N-dimethylaniline is sourced from PubChem (CID 100998223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).