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

C18H13N7 — CID 663578

IUPAC10-(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
SMILESCc1ccc(-n2ncc3c2ncn2c(-c4ccncc4)nnc32)cc1
InChIInChI=1S/C18H13N7/c1-12-2-4-14(5-3-12)25-17-15(10-21-25)18-23-22-16(24(18)11-20-17)13-6-8-19-9-7-13/h2-11H,1H3
InChIKeyLKXIIMWSFROPSV-UHFFFAOYSA-N
MW327.35 g/mol
LogP2.83
Rot. Bonds2

About 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

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 (PubChem CID 663578) has the molecular formula C18H13N7 and a molecular weight of 327.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-(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
PubChem CID663578
Molecular FormulaC18H13N7
Molecular Weight327.35 g/mol
Exact Mass327.12
IUPAC Name10-(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
SMILESCc1ccc(-n2ncc3c2ncn2c(-c4ccncc4)nnc32)cc1
InChIInChI=1S/C18H13N7/c1-12-2-4-14(5-3-12)25-17-15(10-21-25)18-23-22-16(24(18)11-20-17)13-6-8-19-9-7-13/h2-11H,1H3
InChIKeyLKXIIMWSFROPSV-UHFFFAOYSA-N
XLogP2.83
TPSA73.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-n2ncc3c2ncn2c(-c4ccncc4)nnc32)cc1.
What is the InChIKey of 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?
The InChIKey is LKXIIMWSFROPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N7/c1-12-2-4-14(5-3-12)25-17-15(10-21-25)18-23-22-16(24(18)11-20-17)13-6-8-19-9-7-13/h2-11H,1H3.
What are the key properties of 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?
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 has a molecular weight of 327.35 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 663578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).