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

C48H42N2O8S — CID 146355771

IUPAC6-pentan-3-yl-13-[4-[4-[4-(4-pentan-3-ylphenoxy)phenyl]sulfonylphenoxy]phenyl]-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(CC)c1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(N5C(=O)c6ccc7c8c(ccc(c68)C5=O)C(=O)N(C(CC)CC)C7=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C48H42N2O8S/c1-5-29(6-2)30-9-13-33(14-10-30)57-35-17-21-37(22-18-35)59(55,56)38-23-19-36(20-24-38)58-34-15-11-32(12-16-34)50-47(53)41-27-25-39-43-40(26-28-42(44(41)43)48(50)54)46(52)49(45(39)51)31(7-3)8-4/h9-29,31H,5-8H2,1-4H3
InChIKeySDYOBBBZJQRMRV-UHFFFAOYSA-N
MW806.94 g/mol
LogP10.75
Rot. Bonds13

About 6-pentan-3-yl-13-[4-[4-[4-(4-pentan-3-ylphenoxy)phenyl]sulfonylphenoxy]phenyl]-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-pentan-3-yl-13-[4-[4-[4-(4-pentan-3-ylphenoxy)phenyl]sulfonylphenoxy]phenyl]-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 146355771) has the molecular formula C48H42N2O8S and a molecular weight of 806.94 g/mol. Its IUPAC name is 6-pentan-3-yl-13-[4-[4-[4-(4-pentan-3-ylphenoxy)phenyl]sulfonylphenoxy]phenyl]-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-pentan-3-yl-13-[4-[4-[4-(4-pentan-3-ylphenoxy)phenyl]sulfonylphenoxy]phenyl]-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 CID146355771
Molecular FormulaC48H42N2O8S
Molecular Weight806.94 g/mol
Exact Mass806.27
IUPAC Name6-pentan-3-yl-13-[4-[4-[4-(4-pentan-3-ylphenoxy)phenyl]sulfonylphenoxy]phenyl]-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(CC)c1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(N5C(=O)c6ccc7c8c(ccc(c68)C5=O)C(=O)N(C(CC)CC)C7=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C48H42N2O8S/c1-5-29(6-2)30-9-13-33(14-10-30)57-35-17-21-37(22-18-35)59(55,56)38-23-19-36(20-24-38)58-34-15-11-32(12-16-34)50-47(53)41-27-25-39-43-40(26-28-42(44(41)43)48(50)54)46(52)49(45(39)51)31(7-3)8-4/h9-29,31H,5-8H2,1-4H3
InChIKeySDYOBBBZJQRMRV-UHFFFAOYSA-N
XLogP10.75
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.94
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-pentan-3-yl-13-[4-[4-[4-(4-pentan-3-ylphenoxy)phenyl]sulfonylphenoxy]phenyl]-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

5-(1,3-dioxo-2-pentan-3-ylisoindol-5-yl)-2-(4-pentan-3-ylphenyl)isoindole-1,3-dione
CID 155485330
2-methyl-5-[2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 67472814
5-nitro-2-[4-[4-[4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]sulfonylphenoxy]phenyl]isoindole-1,3-dione
CID 3108370
6-pentan-3-yl-13-(2,3,5,6-tetrafluoro-4-pentan-3-ylphenyl)-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 146355844
4-[5,7,12,14-tetraoxo-13-(4-sulfonatophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzenesulfonate
CID 132504062
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
5-hydroxy-2-[3-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]isoindole-1,3-dione
CID 67886506
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
6,13-bis(4-octoxyphenyl)-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 122373774
6-(4-nitrophenyl)-13-tridecan-7-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 177454530
[4-[13-(4-acetyloxyphenyl)-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]phenyl] acetate
CID 4064457
4-[5-(4-methylphenoxy)-1,3-dioxoisoindol-2-yl]benzoate
CID 7046804

Frequently Asked Questions

What is the IUPAC name of 6-pentan-3-yl-13-[4-[4-[4-(4-pentan-3-ylphenoxy)phenyl]sulfonylphenoxy]phenyl]-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-pentan-3-yl-13-[4-[4-[4-(4-pentan-3-ylphenoxy)phenyl]sulfonylphenoxy]phenyl]-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 146355771) is 6-pentan-3-yl-13-[4-[4-[4-(4-pentan-3-ylphenoxy)phenyl]sulfonylphenoxy]phenyl]-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-pentan-3-yl-13-[4-[4-[4-(4-pentan-3-ylphenoxy)phenyl]sulfonylphenoxy]phenyl]-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-pentan-3-yl-13-[4-[4-[4-(4-pentan-3-ylphenoxy)phenyl]sulfonylphenoxy]phenyl]-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(CC)c1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(N5C(=O)c6ccc7c8c(ccc(c68)C5=O)C(=O)N(C(CC)CC)C7=O)cc4)cc3)cc2)cc1.
What is the InChIKey of 6-pentan-3-yl-13-[4-[4-[4-(4-pentan-3-ylphenoxy)phenyl]sulfonylphenoxy]phenyl]-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 SDYOBBBZJQRMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42N2O8S/c1-5-29(6-2)30-9-13-33(14-10-30)57-35-17-21-37(22-18-35)59(55,56)38-23-19-36(20-24-38)58-34-15-11-32(12-16-34)50-47(53)41-27-25-39-43-40(26-28-42(44(41)43)48(50)54)46(52)49(45(39)51)31(7-3)8-4/h9-29,31H,5-8H2,1-4H3.
What are the key properties of 6-pentan-3-yl-13-[4-[4-[4-(4-pentan-3-ylphenoxy)phenyl]sulfonylphenoxy]phenyl]-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-pentan-3-yl-13-[4-[4-[4-(4-pentan-3-ylphenoxy)phenyl]sulfonylphenoxy]phenyl]-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 806.94 g/mol, XLogP of 10.75, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pentan-3-yl-13-[4-[4-[4-(4-pentan-3-ylphenoxy)phenyl]sulfonylphenoxy]phenyl]-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 146355771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).