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

C26H22N8O4S — CID 100933195

IUPAC4-[(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
SMILESCc1ccc(-c2nc3n(n2)C2=NN(c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[C@H](c4ccc(N(C)C)cc4)[C@H]2S3)cc1
InChIInChI=1S/C26H22N8O4S/c1-15-4-6-17(7-5-15)24-27-26-32(28-24)25-23(39-26)22(16-8-10-18(11-9-16)30(2)3)31(29-25)20-13-12-19(33(35)36)14-21(20)34(37)38/h4-14,22-23H,1-3H3/t22-,23-/m1/s1
InChIKeyCXUDOKPCWDRDKY-DHIUTWEWSA-N
MW542.58 g/mol
LogP5.03
Rot. Bonds6

About 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

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 (PubChem CID 100933195) has the molecular formula C26H22N8O4S and a molecular weight of 542.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID100933195
Molecular FormulaC26H22N8O4S
Molecular Weight542.58 g/mol
Exact Mass542.15
IUPAC Name4-[(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
SMILESCc1ccc(-c2nc3n(n2)C2=NN(c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[C@H](c4ccc(N(C)C)cc4)[C@H]2S3)cc1
InChIInChI=1S/C26H22N8O4S/c1-15-4-6-17(7-5-15)24-27-26-32(28-24)25-23(39-26)22(16-8-10-18(11-9-16)30(2)3)31(29-25)20-13-12-19(33(35)36)14-21(20)34(37)38/h4-14,22-23H,1-3H3/t22-,23-/m1/s1
InChIKeyCXUDOKPCWDRDKY-DHIUTWEWSA-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-[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
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
1-(2,4-dinitrophenyl)-3-N,3-N,5-N,5-N-tetramethylpyrazole-3,5-diamine
CID 15563781
4-[6-[4-(dimethylamino)phenyl]-4-(4-nitrophenyl)-2-pyridinyl]-N,N-dimethylaniline
CID 19421082
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
(3R,3aR)-6-[5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-(2,4-dinitrophenyl)-N-methyl-3-phenyl-3,3a-dihydropyrazolo[3,4-d][1,3]thiazol-5-imine
CID 11479060
4-[6-[4-(dimethylamino)phenyl]-1,4-bis(4-nitrophenyl)-1,2,4,5-tetrazin-3-yl]-N,N-dimethylaniline
CID 622677
1-(2,4-dinitrophenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridine
CID 5050034
(4-chloro-3-nitrophenyl)-[5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]methanone
CID 3928969
5-methyl-1-(4-methyl-2-nitrophenyl)pyrazol-3-amine
CID 50999986
4-(2,4-dinitrophenyl)sulfonyl-N,N-dimethylaniline
CID 4661592

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2nc3n(n2)C2=NN(c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[C@H](c4ccc(N(C)C)cc4)[C@H]2S3)cc1.
What is the InChIKey of 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?
The InChIKey is CXUDOKPCWDRDKY-DHIUTWEWSA-N. The full InChI is InChI=1S/C26H22N8O4S/c1-15-4-6-17(7-5-15)24-27-26-32(28-24)25-23(39-26)22(16-8-10-18(11-9-16)30(2)3)31(29-25)20-13-12-19(33(35)36)14-21(20)34(37)38/h4-14,22-23H,1-3H3/t22-,23-/m1/s1.
What are the key properties of 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?
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 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-[(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 is sourced from PubChem (CID 100933195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).