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

C18H14N6O — CID 664598

IUPAC10-(2,4-dimethylphenyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1ccc(-n2ncc3c2ncn2nc(-c4ccco4)nc32)c(C)c1
InChIInChI=1S/C18H14N6O/c1-11-5-6-14(12(2)8-11)24-17-13(9-20-24)18-21-16(15-4-3-7-25-15)22-23(18)10-19-17/h3-10H,1-2H3
InChIKeyORDIKUWCJMTNKM-UHFFFAOYSA-N
MW330.35 g/mol
LogP3.34
Rot. Bonds2

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

10-(2,4-dimethylphenyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 664598) has the molecular formula C18H14N6O and a molecular weight of 330.35 g/mol. Its IUPAC name is 10-(2,4-dimethylphenyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name10-(2,4-dimethylphenyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID664598
Molecular FormulaC18H14N6O
Molecular Weight330.35 g/mol
Exact Mass330.12
IUPAC Name10-(2,4-dimethylphenyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1ccc(-n2ncc3c2ncn2nc(-c4ccco4)nc32)c(C)c1
InChIInChI=1S/C18H14N6O/c1-11-5-6-14(12(2)8-11)24-17-13(9-20-24)18-21-16(15-4-3-7-25-15)22-23(18)10-19-17/h3-10H,1-2H3
InChIKeyORDIKUWCJMTNKM-UHFFFAOYSA-N
XLogP3.34
TPSA74.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 10-(2,4-dimethylphenyl)-4-(furan-2-yl)-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-(2,4-dimethylphenyl)-4-(furan-2-yl)-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-(2,4-dimethylphenyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 664598) is 10-(2,4-dimethylphenyl)-4-(furan-2-yl)-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-(2,4-dimethylphenyl)-4-(furan-2-yl)-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-(2,4-dimethylphenyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Cc1ccc(-n2ncc3c2ncn2nc(-c4ccco4)nc32)c(C)c1.
What is the InChIKey of 10-(2,4-dimethylphenyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is ORDIKUWCJMTNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O/c1-11-5-6-14(12(2)8-11)24-17-13(9-20-24)18-21-16(15-4-3-7-25-15)22-23(18)10-19-17/h3-10H,1-2H3.
What are the key properties of 10-(2,4-dimethylphenyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
10-(2,4-dimethylphenyl)-4-(furan-2-yl)-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 330.35 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,4-dimethylphenyl)-4-(furan-2-yl)-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 664598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).