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

C17H12N6O — CID 4908452

IUPAC4-(furan-2-yl)-10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1ccc(-n2ncc3c2ncn2nc(-c4ccco4)nc32)cc1
InChIInChI=1S/C17H12N6O/c1-11-4-6-12(7-5-11)23-16-13(9-19-23)17-20-15(14-3-2-8-24-14)21-22(17)10-18-16/h2-10H,1H3
InChIKeyOBKLBQBXFGEOOX-UHFFFAOYSA-N
MW316.32 g/mol
LogP3.03
Rot. Bonds2

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

4-(furan-2-yl)-10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 4908452) has the molecular formula C17H12N6O and a molecular weight of 316.32 g/mol. Its IUPAC name is 4-(furan-2-yl)-10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name4-(furan-2-yl)-10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID4908452
Molecular FormulaC17H12N6O
Molecular Weight316.32 g/mol
Exact Mass316.11
IUPAC Name4-(furan-2-yl)-10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1ccc(-n2ncc3c2ncn2nc(-c4ccco4)nc32)cc1
InChIInChI=1S/C17H12N6O/c1-11-4-6-12(7-5-11)23-16-13(9-19-23)17-20-15(14-3-2-8-24-14)21-22(17)10-18-16/h2-10H,1H3
InChIKeyOBKLBQBXFGEOOX-UHFFFAOYSA-N
XLogP3.03
TPSA74.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(furan-2-yl)-10-(4-methylphenyl)-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-(furan-2-yl)-10-(4-methylphenyl)-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-(furan-2-yl)-10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 4908452) is 4-(furan-2-yl)-10-(4-methylphenyl)-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-(furan-2-yl)-10-(4-methylphenyl)-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-(furan-2-yl)-10-(4-methylphenyl)-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)cc1.
What is the InChIKey of 4-(furan-2-yl)-10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is OBKLBQBXFGEOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6O/c1-11-4-6-12(7-5-11)23-16-13(9-19-23)17-20-15(14-3-2-8-24-14)21-22(17)10-18-16/h2-10H,1H3.
What are the key properties of 4-(furan-2-yl)-10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
4-(furan-2-yl)-10-(4-methylphenyl)-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 316.32 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-10-(4-methylphenyl)-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 4908452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).