5-bromo-13-(4-chlorophenyl)-11-methyl-6-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene

C21H13BrClN5 — CID 10623456

IUPAC5-bromo-13-(4-chlorophenyl)-11-methyl-6-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
SMILESCc1cc(-c2ccc(Cl)cc2)c2c(n1)nn1c(-c3ccccc3)c(Br)nnc21
InChIInChI=1S/C21H13BrClN5/c1-12-11-16(13-7-9-15(23)10-8-13)17-20(24-12)27-28-18(14-5-3-2-4-6-14)19(22)25-26-21(17)28/h2-11H,1H3
InChIKeyDOURGBYPTGSSSY-UHFFFAOYSA-N
MW450.73 g/mol
LogP5.73
Rot. Bonds2

About 5-bromo-13-(4-chlorophenyl)-11-methyl-6-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene

5-bromo-13-(4-chlorophenyl)-11-methyl-6-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene (PubChem CID 10623456) has the molecular formula C21H13BrClN5 and a molecular weight of 450.73 g/mol. Its IUPAC name is 5-bromo-13-(4-chlorophenyl)-11-methyl-6-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene.

Molecular Properties

Compound Name5-bromo-13-(4-chlorophenyl)-11-methyl-6-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
PubChem CID10623456
Molecular FormulaC21H13BrClN5
Molecular Weight450.73 g/mol
Exact Mass449.00
IUPAC Name5-bromo-13-(4-chlorophenyl)-11-methyl-6-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
SMILESCc1cc(-c2ccc(Cl)cc2)c2c(n1)nn1c(-c3ccccc3)c(Br)nnc21
InChIInChI=1S/C21H13BrClN5/c1-12-11-16(13-7-9-15(23)10-8-13)17-20(24-12)27-28-18(14-5-3-2-4-6-14)19(22)25-26-21(17)28/h2-11H,1H3
InChIKeyDOURGBYPTGSSSY-UHFFFAOYSA-N
XLogP5.73
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.73
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-bromo-13-(4-chlorophenyl)-11-methyl-6-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene with MolForge

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Related Compounds

5-(benzenesulfonyl)-11,13-dimethyl-6-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
CID 139226674
1,3,6-trimethyl-4-phenylpyrazolo[3,4-b]pyridine
CID 134120564
1-(3-chlorophenyl)-3,6-dimethyl-4-phenylpyrazolo[3,4-b]pyridine
CID 17309001
4-(4-chlorophenyl)-3,6-dimethyl-1-pyridin-2-ylpyrazolo[3,4-b]pyridine;hydrochloride
CID 18778092
4-(4-chlorophenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid
CID 19916181
14,16-dibromo-5-(4-chlorophenyl)-3-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one
CID 46227275
8-bromo-4-(4-chlorophenyl)-3-diethoxyphosphoryl-7-methylpyrazolo[5,1-c][1,2,4]triazine
CID 15401276
7-chloro-2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidine
CID 21083721
3-(4-chlorophenyl)-2-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine
CID 3802120
3-(4-chlorophenyl)-7-(3,5-dimethylpyrazol-1-yl)-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidine
CID 4969997
1-bromo-2-(4-chlorophenyl)-4-phenylbenzene
CID 166487719
8-(3-chlorophenyl)-7-methyl-3-(4-methylphenyl)sulfonyl-4-phenylpyrazolo[5,1-c][1,2,4]triazine
CID 134717316

Frequently Asked Questions

What is the IUPAC name of 5-bromo-13-(4-chlorophenyl)-11-methyl-6-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
The IUPAC name of 5-bromo-13-(4-chlorophenyl)-11-methyl-6-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene (CID 10623456) is 5-bromo-13-(4-chlorophenyl)-11-methyl-6-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene.
What is the SMILES notation for 5-bromo-13-(4-chlorophenyl)-11-methyl-6-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
The canonical SMILES for 5-bromo-13-(4-chlorophenyl)-11-methyl-6-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene is Cc1cc(-c2ccc(Cl)cc2)c2c(n1)nn1c(-c3ccccc3)c(Br)nnc21.
What is the InChIKey of 5-bromo-13-(4-chlorophenyl)-11-methyl-6-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
The InChIKey is DOURGBYPTGSSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrClN5/c1-12-11-16(13-7-9-15(23)10-8-13)17-20(24-12)27-28-18(14-5-3-2-4-6-14)19(22)25-26-21(17)28/h2-11H,1H3.
What are the key properties of 5-bromo-13-(4-chlorophenyl)-11-methyl-6-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
5-bromo-13-(4-chlorophenyl)-11-methyl-6-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene has a molecular weight of 450.73 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-13-(4-chlorophenyl)-11-methyl-6-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene is sourced from PubChem (CID 10623456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).