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

C21H18N6O — CID 2009035

IUPAC10-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCOc1ccc(-c2nc3c4cnn(-c5ccc(C)c(C)c5)c4ncn3n2)cc1
InChIInChI=1S/C21H18N6O/c1-13-4-7-16(10-14(13)2)27-20-18(11-23-27)21-24-19(25-26(21)12-22-20)15-5-8-17(28-3)9-6-15/h4-12H,1-3H3
InChIKeyYNQBKUWGCBUVFD-UHFFFAOYSA-N
MW370.42 g/mol
LogP3.76
Rot. Bonds3

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

10-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 2009035) has the molecular formula C21H18N6O and a molecular weight of 370.42 g/mol. Its IUPAC name is 10-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name10-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID2009035
Molecular FormulaC21H18N6O
Molecular Weight370.42 g/mol
Exact Mass370.15
IUPAC Name10-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCOc1ccc(-c2nc3c4cnn(-c5ccc(C)c(C)c5)c4ncn3n2)cc1
InChIInChI=1S/C21H18N6O/c1-13-4-7-16(10-14(13)2)27-20-18(11-23-27)21-24-19(25-26(21)12-22-20)15-5-8-17(28-3)9-6-15/h4-12H,1-3H3
InChIKeyYNQBKUWGCBUVFD-UHFFFAOYSA-N
XLogP3.76
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 10-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)-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 10-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)-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-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 2009035) is 10-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)-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-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)-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-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is COc1ccc(-c2nc3c4cnn(-c5ccc(C)c(C)c5)c4ncn3n2)cc1.
What is the InChIKey of 10-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is YNQBKUWGCBUVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O/c1-13-4-7-16(10-14(13)2)27-20-18(11-23-27)21-24-19(25-26(21)12-22-20)15-5-8-17(28-3)9-6-15/h4-12H,1-3H3.
What are the key properties of 10-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
10-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)-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 370.42 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)-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 2009035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).