4-(4-chlorophenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene

C13H9ClN6 — CID 101486254

IUPAC4-(4-chlorophenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene
SMILESCn1cc2c(ncn3nc(-c4ccc(Cl)cc4)nc23)n1
InChIInChI=1S/C13H9ClN6/c1-19-6-10-12(17-19)15-7-20-13(10)16-11(18-20)8-2-4-9(14)5-3-8/h2-7H,1H3
InChIKeyWCUDYYFLOUBDHF-UHFFFAOYSA-N
MW284.71 g/mol
LogP2.33
Rot. Bonds1

About 4-(4-chlorophenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene

4-(4-chlorophenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene (PubChem CID 101486254) has the molecular formula C13H9ClN6 and a molecular weight of 284.71 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene.

Molecular Properties

Compound Name4-(4-chlorophenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene
PubChem CID101486254
Molecular FormulaC13H9ClN6
Molecular Weight284.71 g/mol
Exact Mass284.06
IUPAC Name4-(4-chlorophenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene
SMILESCn1cc2c(ncn3nc(-c4ccc(Cl)cc4)nc23)n1
InChIInChI=1S/C13H9ClN6/c1-19-6-10-12(17-19)15-7-20-13(10)16-11(18-20)8-2-4-9(14)5-3-8/h2-7H,1H3
InChIKeyWCUDYYFLOUBDHF-UHFFFAOYSA-N
XLogP2.33
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.71
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(4-chlorophenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene with MolForge

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Related Compounds

11-methyl-4-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene
CID 101486247
N-benzoyl-N-[4-(4-chlorophenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]benzamide
CID 46206464
4-(4-tert-butylphenyl)-10-(4-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 2005236
6-chloro-2-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-amine
CID 83965049
4-(4-chlorophenyl)-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 11036145
4-(4-chlorophenyl)-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4975246
6-(4-chlorophenyl)-N,2-dimethylpyrazolo[3,4-b]pyridin-4-amine
CID 22756857
2-(4-methoxyphenyl)-9-methyl-[1,2,4]triazolo[1,5-c]quinazoline
CID 175889617
4-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19573610
4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19571504
11-butyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene
CID 10493146
4-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 135568155

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene?
The IUPAC name of 4-(4-chlorophenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene (CID 101486254) is 4-(4-chlorophenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene.
What is the SMILES notation for 4-(4-chlorophenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene?
The canonical SMILES for 4-(4-chlorophenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene is Cn1cc2c(ncn3nc(-c4ccc(Cl)cc4)nc23)n1.
What is the InChIKey of 4-(4-chlorophenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene?
The InChIKey is WCUDYYFLOUBDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN6/c1-19-6-10-12(17-19)15-7-20-13(10)16-11(18-20)8-2-4-9(14)5-3-8/h2-7H,1H3.
What are the key properties of 4-(4-chlorophenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene?
4-(4-chlorophenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene has a molecular weight of 284.71 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene is sourced from PubChem (CID 101486254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).