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

C19H13ClN6 — CID 1306623

IUPAC10-benzyl-4-(2-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESClc1ccccc1-c1nc2c3cnn(Cc4ccccc4)c3ncn2n1
InChIInChI=1S/C19H13ClN6/c20-16-9-5-4-8-14(16)17-23-19-15-10-22-25(11-13-6-2-1-3-7-13)18(15)21-12-26(19)24-17/h1-10,12H,11H2
InChIKeyAHHKLFKKCUWCKK-UHFFFAOYSA-N
MW360.81 g/mol
LogP3.84
Rot. Bonds3

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

10-benzyl-4-(2-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 1306623) has the molecular formula C19H13ClN6 and a molecular weight of 360.81 g/mol. Its IUPAC name is 10-benzyl-4-(2-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name10-benzyl-4-(2-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID1306623
Molecular FormulaC19H13ClN6
Molecular Weight360.81 g/mol
Exact Mass360.09
IUPAC Name10-benzyl-4-(2-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESClc1ccccc1-c1nc2c3cnn(Cc4ccccc4)c3ncn2n1
InChIInChI=1S/C19H13ClN6/c20-16-9-5-4-8-14(16)17-23-19-15-10-22-25(11-13-6-2-1-3-7-13)18(15)21-12-26(19)24-17/h1-10,12H,11H2
InChIKeyAHHKLFKKCUWCKK-UHFFFAOYSA-N
XLogP3.84
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.81
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-benzyl-4-(2-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 10-benzyl-4-(2-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 1306623) is 10-benzyl-4-(2-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 10-benzyl-4-(2-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 10-benzyl-4-(2-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Clc1ccccc1-c1nc2c3cnn(Cc4ccccc4)c3ncn2n1.
What is the InChIKey of 10-benzyl-4-(2-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is AHHKLFKKCUWCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN6/c20-16-9-5-4-8-14(16)17-23-19-15-10-22-25(11-13-6-2-1-3-7-13)18(15)21-12-26(19)24-17/h1-10,12H,11H2.
What are the key properties of 10-benzyl-4-(2-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
10-benzyl-4-(2-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 360.81 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-benzyl-4-(2-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 1306623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).