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

C26H24N6S — CID 100998224

IUPACN,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
SMILESCc1cccc(-c2nc3n(n2)C2=NN(c4ccccc4)C(c4ccc(N(C)C)cc4)C2S3)c1
InChIInChI=1S/C26H24N6S/c1-17-8-7-9-19(16-17)24-27-26-32(28-24)25-23(33-26)22(18-12-14-20(15-13-18)30(2)3)31(29-25)21-10-5-4-6-11-21/h4-16,22-23H,1-3H3
InChIKeyDEYIOVSPBUHPEZ-UHFFFAOYSA-N
MW452.59 g/mol
LogP5.22
Rot. Bonds4

About 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

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 (PubChem CID 100998224) has the molecular formula C26H24N6S and a molecular weight of 452.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID100998224
Molecular FormulaC26H24N6S
Molecular Weight452.59 g/mol
Exact Mass452.18
IUPAC NameN,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
SMILESCc1cccc(-c2nc3n(n2)C2=NN(c4ccccc4)C(c4ccc(N(C)C)cc4)C2S3)c1
InChIInChI=1S/C26H24N6S/c1-17-8-7-9-19(16-17)24-27-26-32(28-24)25-23(33-26)22(18-12-14-20(15-13-18)30(2)3)31(29-25)21-10-5-4-6-11-21/h4-16,22-23H,1-3H3
InChIKeyDEYIOVSPBUHPEZ-UHFFFAOYSA-N
XLogP5.22
TPSA49.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.59
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-[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
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
(5R)-2-(3-methylphenyl)-5-phenyl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
CID 7160480
2-(3-methylphenyl)-5-phenyl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
CID 4229508
(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-(3-methylphenyl)-5-phenyl-3-(3-phenylphenyl)-1,2,4-triazole
CID 130289066
4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-N,N-dimethylaniline
CID 2729182
4-N,4-N-dimethyl-1-N-[5-methyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzene-1,4-diamine
CID 23608663
6-(3-methylphenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 4020525
N,N-dimethyl-4-[5-(2-methylphenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]aniline
CID 11405575
N,N-dimethyl-4-[5-[3-(naphthalen-1-ylmethylideneamino)phenyl]-2-phenyl-3,4-dihydropyrazol-3-yl]aniline
CID 3743564

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(-c2nc3n(n2)C2=NN(c4ccccc4)C(c4ccc(N(C)C)cc4)C2S3)c1.
What is the InChIKey of 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?
The InChIKey is DEYIOVSPBUHPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6S/c1-17-8-7-9-19(16-17)24-27-26-32(28-24)25-23(33-26)22(18-12-14-20(15-13-18)30(2)3)31(29-25)21-10-5-4-6-11-21/h4-16,22-23H,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 452.59 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 100998224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).