10,12-bis(4-methylphenyl)-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one

C22H17N5O — CID 139237328

IUPAC10,12-bis(4-methylphenyl)-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one
SMILESCc1ccc(-c2cc(-c3ccc(C)cc3)c3c(=O)n4cn[nH]c4nc3n2)cc1
InChIInChI=1S/C22H17N5O/c1-13-3-7-15(8-4-13)17-11-18(16-9-5-14(2)6-10-16)24-20-19(17)21(28)27-12-23-26-22(27)25-20/h3-12H,1-2H3,(H,24,25,26)
InChIKeyJBMPLCPRUHLECY-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.92
Rot. Bonds2

About 10,12-bis(4-methylphenyl)-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one

10,12-bis(4-methylphenyl)-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one (PubChem CID 139237328) has the molecular formula C22H17N5O and a molecular weight of 367.41 g/mol. Its IUPAC name is 10,12-bis(4-methylphenyl)-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one.

Molecular Properties

Compound Name10,12-bis(4-methylphenyl)-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one
PubChem CID139237328
Molecular FormulaC22H17N5O
Molecular Weight367.41 g/mol
Exact Mass367.14
IUPAC Name10,12-bis(4-methylphenyl)-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one
SMILESCc1ccc(-c2cc(-c3ccc(C)cc3)c3c(=O)n4cn[nH]c4nc3n2)cc1
InChIInChI=1S/C22H17N5O/c1-13-3-7-15(8-4-13)17-11-18(16-9-5-14(2)6-10-16)24-20-19(17)21(28)27-12-23-26-22(27)25-20/h3-12H,1-2H3,(H,24,25,26)
InChIKeyJBMPLCPRUHLECY-UHFFFAOYSA-N
XLogP3.92
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10,12-bis(4-methylphenyl)-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one?
The IUPAC name of 10,12-bis(4-methylphenyl)-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one (CID 139237328) is 10,12-bis(4-methylphenyl)-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one.
What is the SMILES notation for 10,12-bis(4-methylphenyl)-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one?
The canonical SMILES for 10,12-bis(4-methylphenyl)-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one is Cc1ccc(-c2cc(-c3ccc(C)cc3)c3c(=O)n4cn[nH]c4nc3n2)cc1.
What is the InChIKey of 10,12-bis(4-methylphenyl)-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one?
The InChIKey is JBMPLCPRUHLECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O/c1-13-3-7-15(8-4-13)17-11-18(16-9-5-14(2)6-10-16)24-20-19(17)21(28)27-12-23-26-22(27)25-20/h3-12H,1-2H3,(H,24,25,26).
What are the key properties of 10,12-bis(4-methylphenyl)-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one?
10,12-bis(4-methylphenyl)-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one has a molecular weight of 367.41 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10,12-bis(4-methylphenyl)-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one is sourced from PubChem (CID 139237328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).