6-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-13-(3-methylpentan-3-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C37H36N2O5 — CID 118066249

IUPAC6-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-13-(3-methylpentan-3-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCCC(C)(C)c1ccc(Oc2ccc(N3C(=O)c4ccc5c6c(ccc(c46)C3=O)C(=O)N(C(C)(CC)CC)C5=O)cc2)cc1
InChIInChI=1S/C37H36N2O5/c1-7-36(4,5)22-10-14-24(15-11-22)44-25-16-12-23(13-17-25)38-32(40)26-18-20-28-31-29(21-19-27(30(26)31)33(38)41)35(43)39(34(28)42)37(6,8-2)9-3/h10-21H,7-9H2,1-6H3
InChIKeyJVXFTKYRBIRELD-UHFFFAOYSA-N
MW588.70 g/mol
LogP8.30
Rot. Bonds8

About 6-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-13-(3-methylpentan-3-yl)-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-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-13-(3-methylpentan-3-yl)-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 118066249) has the molecular formula C37H36N2O5 and a molecular weight of 588.70 g/mol. Its IUPAC name is 6-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-13-(3-methylpentan-3-yl)-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-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-13-(3-methylpentan-3-yl)-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 CID118066249
Molecular FormulaC37H36N2O5
Molecular Weight588.70 g/mol
Exact Mass588.26
IUPAC Name6-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-13-(3-methylpentan-3-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCCC(C)(C)c1ccc(Oc2ccc(N3C(=O)c4ccc5c6c(ccc(c46)C3=O)C(=O)N(C(C)(CC)CC)C5=O)cc2)cc1
InChIInChI=1S/C37H36N2O5/c1-7-36(4,5)22-10-14-24(15-11-22)44-25-16-12-23(13-17-25)38-32(40)26-18-20-28-31-29(21-19-27(30(26)31)33(38)41)35(43)39(34(28)42)37(6,8-2)9-3/h10-21H,7-9H2,1-6H3
InChIKeyJVXFTKYRBIRELD-UHFFFAOYSA-N
XLogP8.30
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.70
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-13-(3-methylpentan-3-yl)-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

2-[4-(4-tert-butylphenoxy)phenyl]-5-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 142178546
5-methyl-2-[4-[3-[4-(2-methylbutan-2-yl)phenoxy]phenoxy]phenyl]isoindole-1,3-dione
CID 71248056
5-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]oxy-2-[3-[4-(3-methylpentan-3-yl)phenoxy]phenyl]isoindole-1,3-dione
CID 71052378
5-[1,2,2,3,3,4-hexafluoro-4-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]oxy-2-[4-[2-[4-(3-methylpentan-3-yl)phenyl]propan-2-yl]phenyl]isoindole-1,3-dione
CID 162576377
5-[4-[2-[4-[2-(3-methylhexan-3-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[3-(3-methylhexan-3-yl)phenyl]isoindole-1,3-dione
CID 130316045
2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(3-methylpentan-3-yl)cyclohexa-1,5-dien-1-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]-5-[4-[2-[4-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]butan-2-yl]phenoxy]isoindole-1,3-dione
CID 170091180
2-[4-[4-(2-phenylpropan-2-yl)phenoxy]phenyl]isoindole-1,3-dione
CID 3644728
2-(4-methylphenyl)-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione
CID 58078325
7,18-bis(4-phenoxyphenyl)-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 102222084
2-[4-[5-[4-[2-(4-methoxyphenyl)butan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]-5-methylisoindole-1,3-dione
CID 170205146
1-(2-methylbutan-2-yl)-4-phenoxybenzene
CID 67473143
13-(4-butylphenyl)-6-(4-tert-butylphenyl)-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 59809407

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-13-(3-methylpentan-3-yl)-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-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-13-(3-methylpentan-3-yl)-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 118066249) is 6-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-13-(3-methylpentan-3-yl)-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-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-13-(3-methylpentan-3-yl)-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-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-13-(3-methylpentan-3-yl)-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 CCC(C)(C)c1ccc(Oc2ccc(N3C(=O)c4ccc5c6c(ccc(c46)C3=O)C(=O)N(C(C)(CC)CC)C5=O)cc2)cc1.
What is the InChIKey of 6-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-13-(3-methylpentan-3-yl)-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 JVXFTKYRBIRELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N2O5/c1-7-36(4,5)22-10-14-24(15-11-22)44-25-16-12-23(13-17-25)38-32(40)26-18-20-28-31-29(21-19-27(30(26)31)33(38)41)35(43)39(34(28)42)37(6,8-2)9-3/h10-21H,7-9H2,1-6H3.
What are the key properties of 6-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-13-(3-methylpentan-3-yl)-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-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-13-(3-methylpentan-3-yl)-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 588.70 g/mol, XLogP of 8.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-13-(3-methylpentan-3-yl)-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 118066249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).