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

C20H16N6 — CID 944579

IUPAC10-(3,4-dimethylphenyl)-5-phenyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1ccc(-n2ncc3c2ncn2c(-c4ccccc4)nnc32)cc1C
InChIInChI=1S/C20H16N6/c1-13-8-9-16(10-14(13)2)26-19-17(11-22-26)20-24-23-18(25(20)12-21-19)15-6-4-3-5-7-15/h3-12H,1-2H3
InChIKeySILSHVXEPALWLA-UHFFFAOYSA-N
MW340.39 g/mol
LogP3.75
Rot. Bonds2

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

10-(3,4-dimethylphenyl)-5-phenyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 944579) has the molecular formula C20H16N6 and a molecular weight of 340.39 g/mol. Its IUPAC name is 10-(3,4-dimethylphenyl)-5-phenyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name10-(3,4-dimethylphenyl)-5-phenyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID944579
Molecular FormulaC20H16N6
Molecular Weight340.39 g/mol
Exact Mass340.14
IUPAC Name10-(3,4-dimethylphenyl)-5-phenyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1ccc(-n2ncc3c2ncn2c(-c4ccccc4)nnc32)cc1C
InChIInChI=1S/C20H16N6/c1-13-8-9-16(10-14(13)2)26-19-17(11-22-26)20-24-23-18(25(20)12-21-19)15-6-4-3-5-7-15/h3-12H,1-2H3
InChIKeySILSHVXEPALWLA-UHFFFAOYSA-N
XLogP3.75
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3,4-dichlorophenyl)-10-(3,4-dimethylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 3684772
10-(4-fluorophenyl)-5-phenyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 939400
10-(3-methylphenyl)-5-pyridin-3-yl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 4900851
10-(4-methylphenyl)-5-pyridin-4-yl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 663578
3-[10-(3,4-dichlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]phenol
CID 3373571
10-(3-chlorophenyl)-5-(3,4-dichlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 4212165
5-(2-chlorophenyl)-10-(3-chlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 2015177
5-(2,4-dimethoxyphenyl)-10-phenyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 3947636
10-(4-fluorophenyl)-5-pyridin-3-yl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 946496
2-[10-(4-methylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]phenol
CID 4909702
10-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 2014545
10-methyl-5-(4-methylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 753565

Frequently Asked Questions

What is the IUPAC name of 10-(3,4-dimethylphenyl)-5-phenyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 10-(3,4-dimethylphenyl)-5-phenyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 944579) is 10-(3,4-dimethylphenyl)-5-phenyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 10-(3,4-dimethylphenyl)-5-phenyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 10-(3,4-dimethylphenyl)-5-phenyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Cc1ccc(-n2ncc3c2ncn2c(-c4ccccc4)nnc32)cc1C.
What is the InChIKey of 10-(3,4-dimethylphenyl)-5-phenyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is SILSHVXEPALWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6/c1-13-8-9-16(10-14(13)2)26-19-17(11-22-26)20-24-23-18(25(20)12-21-19)15-6-4-3-5-7-15/h3-12H,1-2H3.
What are the key properties of 10-(3,4-dimethylphenyl)-5-phenyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
10-(3,4-dimethylphenyl)-5-phenyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 340.39 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3,4-dimethylphenyl)-5-phenyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 944579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).