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

C42H30N2O4 — CID 102103716

IUPAC6,13-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
SMILESO=C1c2ccc3c4c(ccc(c24)C(=O)N1CC(c1ccccc1)c1ccccc1)C(=O)N(CC(c1ccccc1)c1ccccc1)C3=O
InChIInChI=1S/C42H30N2O4/c45-39-31-21-23-33-38-34(42(48)44(41(33)47)26-36(29-17-9-3-10-18-29)30-19-11-4-12-20-30)24-22-32(37(31)38)40(46)43(39)25-35(27-13-5-1-6-14-27)28-15-7-2-8-16-28/h1-24,35-36H,25-26H2
InChIKeyNVBOQEPDGIIBDO-UHFFFAOYSA-N
MW626.71 g/mol
LogP7.70
Rot. Bonds8

About 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

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 (PubChem CID 102103716) has the molecular formula C42H30N2O4 and a molecular weight of 626.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,13-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
PubChem CID102103716
Molecular FormulaC42H30N2O4
Molecular Weight626.71 g/mol
Exact Mass626.22
IUPAC Name6,13-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
SMILESO=C1c2ccc3c4c(ccc(c24)C(=O)N1CC(c1ccccc1)c1ccccc1)C(=O)N(CC(c1ccccc1)c1ccccc1)C3=O
InChIInChI=1S/C42H30N2O4/c45-39-31-21-23-33-38-34(42(48)44(41(33)47)26-36(29-17-9-3-10-18-29)30-19-11-4-12-20-30)24-22-32(37(31)38)40(46)43(39)25-35(27-13-5-1-6-14-27)28-15-7-2-8-16-28/h1-24,35-36H,25-26H2
InChIKeyNVBOQEPDGIIBDO-UHFFFAOYSA-N
XLogP7.70
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.71
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

6,13-dibenzhydryl-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 4561521
2-(2-phenylpropyl)isoindole-1,3-dione
CID 10869184
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
2-[(1,3-dioxoisoindol-2-yl)methyl]-3-methylbutanoic acid
CID 65222152
(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropanoic acid
CID 67719573
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
2-[6-(1,3-dioxoisoindol-2-yl)-2,5-dihydroxyhexyl]isoindole-1,3-dione
CID 5232489
6,13-bis(3-methylbutyl)-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 101363794
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
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-hydroxypropanoic acid
CID 66166093
18-benzhydryl-7-oxa-18-azaheptacyclo[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 123711063
2-(2-amino-2-phenylethyl)-3-methylideneisoindol-1-one
CID 63120879

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1c2ccc3c4c(ccc(c24)C(=O)N1CC(c1ccccc1)c1ccccc1)C(=O)N(CC(c1ccccc1)c1ccccc1)C3=O.
What is the InChIKey of 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?
The InChIKey is NVBOQEPDGIIBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N2O4/c45-39-31-21-23-33-38-34(42(48)44(41(33)47)26-36(29-17-9-3-10-18-29)30-19-11-4-12-20-30)24-22-32(37(31)38)40(46)43(39)25-35(27-13-5-1-6-14-27)28-15-7-2-8-16-28/h1-24,35-36H,25-26H2.
What are the key properties of 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?
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 has a molecular weight of 626.71 g/mol, XLogP of 7.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102103716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).