6,13-bis[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C32H20F6N2O4 — CID 58121685

IUPAC6,13-bis[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCc1cc(CN2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(Cc2cc(C)cc(C(F)(F)F)c2)C4=O)cc(C(F)(F)F)c1
InChIInChI=1S/C32H20F6N2O4/c1-15-7-17(11-19(9-15)31(33,34)35)13-39-27(41)21-3-5-23-26-24(6-4-22(25(21)26)28(39)42)30(44)40(29(23)43)14-18-8-16(2)10-20(12-18)32(36,37)38/h3-12H,13-14H2,1-2H3
InChIKeyNQADQUHVIUZOGU-UHFFFAOYSA-N
MW610.51 g/mol
LogP7.09
Rot. Bonds4

About 6,13-bis[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

6,13-bis[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (PubChem CID 58121685) has the molecular formula C32H20F6N2O4 and a molecular weight of 610.51 g/mol. Its IUPAC name is 6,13-bis[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name6,13-bis[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
PubChem CID58121685
Molecular FormulaC32H20F6N2O4
Molecular Weight610.51 g/mol
Exact Mass610.13
IUPAC Name6,13-bis[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCc1cc(CN2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(Cc2cc(C)cc(C(F)(F)F)c2)C4=O)cc(C(F)(F)F)c1
InChIInChI=1S/C32H20F6N2O4/c1-15-7-17(11-19(9-15)31(33,34)35)13-39-27(41)21-3-5-23-26-24(6-4-22(25(21)26)28(39)42)30(44)40(29(23)43)14-18-8-16(2)10-20(12-18)32(36,37)38/h3-12H,13-14H2,1-2H3
InChIKeyNQADQUHVIUZOGU-UHFFFAOYSA-N
XLogP7.09
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.51
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6,13-bis[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,13-bis[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The IUPAC name of 6,13-bis[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (CID 58121685) is 6,13-bis[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 6,13-bis[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 6,13-bis[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is Cc1cc(CN2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(Cc2cc(C)cc(C(F)(F)F)c2)C4=O)cc(C(F)(F)F)c1.
What is the InChIKey of 6,13-bis[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The InChIKey is NQADQUHVIUZOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20F6N2O4/c1-15-7-17(11-19(9-15)31(33,34)35)13-39-27(41)21-3-5-23-26-24(6-4-22(25(21)26)28(39)42)30(44)40(29(23)43)14-18-8-16(2)10-20(12-18)32(36,37)38/h3-12H,13-14H2,1-2H3.
What are the key properties of 6,13-bis[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
6,13-bis[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone has a molecular weight of 610.51 g/mol, XLogP of 7.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 58121685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).