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

C27H22N6O — CID 19582237

IUPAC4-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1cccc(C)c1OCc1ccc(-c2nc3c4cnn(-c5ccccc5)c4ncn3n2)cc1
InChIInChI=1S/C27H22N6O/c1-18-7-6-8-19(2)24(18)34-16-20-11-13-21(14-12-20)25-30-27-23-15-29-33(22-9-4-3-5-10-22)26(23)28-17-32(27)31-25/h3-15,17H,16H2,1-2H3
InChIKeyWQOLMGIOLKSVQM-UHFFFAOYSA-N
MW446.51 g/mol
LogP5.33
Rot. Bonds5

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

4-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 19582237) has the molecular formula C27H22N6O and a molecular weight of 446.51 g/mol. Its IUPAC name is 4-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name4-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID19582237
Molecular FormulaC27H22N6O
Molecular Weight446.51 g/mol
Exact Mass446.19
IUPAC Name4-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1cccc(C)c1OCc1ccc(-c2nc3c4cnn(-c5ccccc5)c4ncn3n2)cc1
InChIInChI=1S/C27H22N6O/c1-18-7-6-8-19(2)24(18)34-16-20-11-13-21(14-12-20)25-30-27-23-15-29-33(22-9-4-3-5-10-22)26(23)28-17-32(27)31-25/h3-15,17H,16H2,1-2H3
InChIKeyWQOLMGIOLKSVQM-UHFFFAOYSA-N
XLogP5.33
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 4-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 19582237) is 4-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-10-phenyl-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 4-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 4-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Cc1cccc(C)c1OCc1ccc(-c2nc3c4cnn(-c5ccccc5)c4ncn3n2)cc1.
What is the InChIKey of 4-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is WQOLMGIOLKSVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O/c1-18-7-6-8-19(2)24(18)34-16-20-11-13-21(14-12-20)25-30-27-23-15-29-33(22-9-4-3-5-10-22)26(23)28-17-32(27)31-25/h3-15,17H,16H2,1-2H3.
What are the key properties of 4-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
4-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-10-phenyl-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 446.51 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-10-phenyl-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 19582237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).