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

C26H24N6S — CID 100933202

IUPACN,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
SMILESCc1ccc(-c2nc3n(n2)C2=NN(c4ccccc4)[C@@H](c4ccc(N(C)C)cc4)[C@@H]2S3)cc1
InChIInChI=1S/C26H24N6S/c1-17-9-11-19(12-10-17)24-27-26-32(28-24)25-23(33-26)22(18-13-15-20(16-14-18)30(2)3)31(29-25)21-7-5-4-6-8-21/h4-16,22-23H,1-3H3/t22-,23-/m0/s1
InChIKeyNDJLBQRKZSECDI-GOTSBHOMSA-N
MW452.59 g/mol
LogP5.22
Rot. Bonds4

About 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

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 (PubChem CID 100933202) has the molecular formula C26H24N6S and a molecular weight of 452.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID100933202
Molecular FormulaC26H24N6S
Molecular Weight452.59 g/mol
Exact Mass452.18
IUPAC NameN,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
SMILESCc1ccc(-c2nc3n(n2)C2=NN(c4ccccc4)[C@@H](c4ccc(N(C)C)cc4)[C@@H]2S3)cc1
InChIInChI=1S/C26H24N6S/c1-17-9-11-19(12-10-17)24-27-26-32(28-24)25-23(33-26)22(18-13-15-20(16-14-18)30(2)3)31(29-25)21-7-5-4-6-8-21/h4-16,22-23H,1-3H3/t22-,23-/m0/s1
InChIKeyNDJLBQRKZSECDI-GOTSBHOMSA-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-[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
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
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-[5-(4-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-N,N-diphenylaniline
CID 59500022
1-[(3R)-3-[4-(dimethylamino)phenyl]-4-(4-methylphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 7255986
4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-N,N-dimethylaniline
CID 2729182
N,N-dimethyl-4-[5-(2-methylphenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]aniline
CID 11405575
(3R,4R)-4-imidazol-1-yl-3,5-bis(4-methylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 44577127
N-[4-[2-[2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]phenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 59501284
5-(4-methoxyphenyl)-2-(4-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
CID 2916637
N,N-dimethyl-4-[(3S)-2-phenyl-3,4-dihydropyrazol-3-yl]aniline
CID 890033
2-(3-methylphenyl)-5-phenyl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
CID 4229508

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2nc3n(n2)C2=NN(c4ccccc4)[C@@H](c4ccc(N(C)C)cc4)[C@@H]2S3)cc1.
What is the InChIKey of 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?
The InChIKey is NDJLBQRKZSECDI-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H24N6S/c1-17-9-11-19(12-10-17)24-27-26-32(28-24)25-23(33-26)22(18-13-15-20(16-14-18)30(2)3)31(29-25)21-7-5-4-6-8-21/h4-16,22-23H,1-3H3/t22-,23-/m0/s1.
What are the key properties of 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?
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 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-[(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 is sourced from PubChem (CID 100933202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).