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

C42H46N2O6 — CID 122373774

IUPAC6,13-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
SMILESCCCCCCCCOc1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccc(OCCCCCCCC)cc2)C4=O)cc1
InChIInChI=1S/C42H46N2O6/c1-3-5-7-9-11-13-27-49-31-19-15-29(16-20-31)43-39(45)33-23-25-35-38-36(26-24-34(37(33)38)40(43)46)42(48)44(41(35)47)30-17-21-32(22-18-30)50-28-14-12-10-8-6-4-2/h15-26H,3-14,27-28H2,1-2H3
InChIKeyBCKYQDVWFFCECN-UHFFFAOYSA-N
MW674.84 g/mol
LogP9.92
Rot. Bonds18

About 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

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 (PubChem CID 122373774) has the molecular formula C42H46N2O6 and a molecular weight of 674.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,13-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
PubChem CID122373774
Molecular FormulaC42H46N2O6
Molecular Weight674.84 g/mol
Exact Mass674.34
IUPAC Name6,13-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
SMILESCCCCCCCCOc1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccc(OCCCCCCCC)cc2)C4=O)cc1
InChIInChI=1S/C42H46N2O6/c1-3-5-7-9-11-13-27-49-31-19-15-29(16-20-31)43-39(45)33-23-25-35-38-36(26-24-34(37(33)38)40(43)46)42(48)44(41(35)47)30-17-21-32(22-18-30)50-28-14-12-10-8-6-4-2/h15-26H,3-14,27-28H2,1-2H3
InChIKeyBCKYQDVWFFCECN-UHFFFAOYSA-N
XLogP9.92
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.84
LogP ≤ 59.92
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-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 with MolForge

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Related Compounds

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CID 102095160
2-(4-octoxyphenyl)-5-[2-(4-octoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 101452909
2-(4-butoxyphenyl)benzo[de]isoquinoline-1,3-dione
CID 3613062
butyl 4-[13-(4-butoxycarbonylphenyl)-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]benzoate
CID 3119628
1,4-di(tetradecoxy)benzene
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1,4-di(pentacontoxy)benzene
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2-(3,5-dioctoxyphenyl)-5-fluoroisoindole-1,3-dione
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4,5,6,7-tetrabromo-2-(4-octoxyphenyl)-3-sulfanylideneisoindol-1-one
CID 88891378
4,5,6,7-tetrachloro-2-(4-octoxyphenyl)-3-sulfanylideneisoindol-1-one
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CID 18314717
(1R,2R,6R,7R)-4-(4-hexoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCOc1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccc(OCCCCCCCC)cc2)C4=O)cc1.
What is the InChIKey of 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?
The InChIKey is BCKYQDVWFFCECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N2O6/c1-3-5-7-9-11-13-27-49-31-19-15-29(16-20-31)43-39(45)33-23-25-35-38-36(26-24-34(37(33)38)40(43)46)42(48)44(41(35)47)30-17-21-32(22-18-30)50-28-14-12-10-8-6-4-2/h15-26H,3-14,27-28H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 674.84 g/mol, XLogP of 9.92, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122373774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).