6,13-diethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;methane;bis(N-methyl-N-phenylaniline)

C48H56N4O4 — CID 158691973

IUPAC6,13-diethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;methane;bis(N-methyl-N-phenylaniline)
SMILESC.C.C.C.CCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CC)C3=O.CN(c1ccccc1)c1ccccc1.CN(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H14N2O4.2C13H13N.4CH4/c1-3-19-15(21)9-5-7-11-14-12(18(24)20(4-2)17(11)23)8-6-10(13(9)14)16(19)22;2*1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;;;;/h5-8H,3-4H2,1-2H3;2*2-11H,1H3;4*1H4
InChIKeyIGLSPMTVRBKJKS-UHFFFAOYSA-N
MW753.00 g/mol
LogP11.52
Rot. Bonds6

About 6,13-diethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;methane;bis(N-methyl-N-phenylaniline)

6,13-diethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;methane;bis(N-methyl-N-phenylaniline) (PubChem CID 158691973) has the molecular formula C48H56N4O4 and a molecular weight of 753.00 g/mol. Its IUPAC name is 6,13-diethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;methane;bis(N-methyl-N-phenylaniline).

Molecular Properties

Compound Name6,13-diethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;methane;bis(N-methyl-N-phenylaniline)
PubChem CID158691973
Molecular FormulaC48H56N4O4
Molecular Weight753.00 g/mol
Exact Mass752.43
IUPAC Name6,13-diethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;methane;bis(N-methyl-N-phenylaniline)
SMILESC.C.C.C.CCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CC)C3=O.CN(c1ccccc1)c1ccccc1.CN(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H14N2O4.2C13H13N.4CH4/c1-3-19-15(21)9-5-7-11-14-12(18(24)20(4-2)17(11)23)8-6-10(13(9)14)16(19)22;2*1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;;;;/h5-8H,3-4H2,1-2H3;2*2-11H,1H3;4*1H4
InChIKeyIGLSPMTVRBKJKS-UHFFFAOYSA-N
XLogP11.52
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.00
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6,13-diethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;methane;bis(N-methyl-N-phenylaniline) with MolForge

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Related Compounds

6,13-diethyl-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 160765942
13-ethyl-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 58709206
ethanamine;13-ethyl-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 159800155
6-ethyl-6-aza-13-azanidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;yttrium
CID 58704992
1-ethyl-3-(N-methylanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572451
7,18-dimethyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-ethyl-18-methyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 159800215
2-ethyl-5-phenylisoindole-1,3-dione
CID 58482896
6,13-bis(2,2-diphenylethyl)-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 102103716
ethane;bis(N-methyl-N-phenylaniline)
CID 160716887
2-[13-(2-ethoxy-2-oxoethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]acetic acid
CID 101269031
6-(benzylamino)-2-ethylbenzo[de]isoquinoline-1,3-dione
CID 160954805
ethene;N-methyl-N-phenylaniline
CID 144541479

Frequently Asked Questions

What is the IUPAC name of 6,13-diethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;methane;bis(N-methyl-N-phenylaniline)?
The IUPAC name of 6,13-diethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;methane;bis(N-methyl-N-phenylaniline) (CID 158691973) is 6,13-diethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;methane;bis(N-methyl-N-phenylaniline).
What is the SMILES notation for 6,13-diethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;methane;bis(N-methyl-N-phenylaniline)?
The canonical SMILES for 6,13-diethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;methane;bis(N-methyl-N-phenylaniline) is C.C.C.C.CCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CC)C3=O.CN(c1ccccc1)c1ccccc1.CN(c1ccccc1)c1ccccc1.
What is the InChIKey of 6,13-diethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;methane;bis(N-methyl-N-phenylaniline)?
The InChIKey is IGLSPMTVRBKJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4.2C13H13N.4CH4/c1-3-19-15(21)9-5-7-11-14-12(18(24)20(4-2)17(11)23)8-6-10(13(9)14)16(19)22;2*1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;;;;/h5-8H,3-4H2,1-2H3;2*2-11H,1H3;4*1H4.
What are the key properties of 6,13-diethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;methane;bis(N-methyl-N-phenylaniline)?
6,13-diethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;methane;bis(N-methyl-N-phenylaniline) has a molecular weight of 753.00 g/mol, XLogP of 11.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-diethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;methane;bis(N-methyl-N-phenylaniline) is sourced from PubChem (CID 158691973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).