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

C38H38N2O6 — CID 122373773

IUPAC6,13-bis(4-hexoxyphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCCCCCCOc1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccc(OCCCCCC)cc2)C4=O)cc1
InChIInChI=1S/C38H38N2O6/c1-3-5-7-9-23-45-27-15-11-25(12-16-27)39-35(41)29-19-21-31-34-32(22-20-30(33(29)34)36(39)42)38(44)40(37(31)43)26-13-17-28(18-14-26)46-24-10-8-6-4-2/h11-22H,3-10,23-24H2,1-2H3
InChIKeyYGYGCQFHUHUWBG-UHFFFAOYSA-N
MW618.73 g/mol
LogP8.36
Rot. Bonds14

About 6,13-bis(4-hexoxyphenyl)-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(4-hexoxyphenyl)-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 122373773) has the molecular formula C38H38N2O6 and a molecular weight of 618.73 g/mol. Its IUPAC name is 6,13-bis(4-hexoxyphenyl)-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(4-hexoxyphenyl)-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 CID122373773
Molecular FormulaC38H38N2O6
Molecular Weight618.73 g/mol
Exact Mass618.27
IUPAC Name6,13-bis(4-hexoxyphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCCCCCCOc1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccc(OCCCCCC)cc2)C4=O)cc1
InChIInChI=1S/C38H38N2O6/c1-3-5-7-9-23-45-27-15-11-25(12-16-27)39-35(41)29-19-21-31-34-32(22-20-30(33(29)34)36(39)42)38(44)40(37(31)43)26-13-17-28(18-14-26)46-24-10-8-6-4-2/h11-22H,3-10,23-24H2,1-2H3
InChIKeyYGYGCQFHUHUWBG-UHFFFAOYSA-N
XLogP8.36
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.73
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6,13-bis(4-hexoxyphenyl)-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

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11,30-Bis[2,6-di(propan-2-yl)phenyl]-15,34,42,44-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6(44),7,9(43),13,15,17,19,21,23,25(42),26,28(41),32,34,36(40),37,45-icosaene-10,12,29,31-tetrone
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CID 44582112
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CID 2926808
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1,3(2H,4H)-Isoquinolinedione, 2-(4-methoxyphenyl)-
CID 749032
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CID 3823453
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CID 1102901
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CID 16172388

Frequently Asked Questions

What is the IUPAC name of 6,13-bis(4-hexoxyphenyl)-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(4-hexoxyphenyl)-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 122373773) is 6,13-bis(4-hexoxyphenyl)-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(4-hexoxyphenyl)-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(4-hexoxyphenyl)-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 CCCCCCOc1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccc(OCCCCCC)cc2)C4=O)cc1.
What is the InChIKey of 6,13-bis(4-hexoxyphenyl)-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 YGYGCQFHUHUWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N2O6/c1-3-5-7-9-23-45-27-15-11-25(12-16-27)39-35(41)29-19-21-31-34-32(22-20-30(33(29)34)36(39)42)38(44)40(37(31)43)26-13-17-28(18-14-26)46-24-10-8-6-4-2/h11-22H,3-10,23-24H2,1-2H3.
What are the key properties of 6,13-bis(4-hexoxyphenyl)-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(4-hexoxyphenyl)-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 618.73 g/mol, XLogP of 8.36, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis(4-hexoxyphenyl)-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 122373773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).