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

C34H30N2O6 — CID 122373772

IUPAC6,13-bis(4-butoxyphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCCCCOc1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccc(OCCCC)cc2)C4=O)cc1
InChIInChI=1S/C34H30N2O6/c1-3-5-19-41-23-11-7-21(8-12-23)35-31(37)25-15-17-27-30-28(18-16-26(29(25)30)32(35)38)34(40)36(33(27)39)22-9-13-24(14-10-22)42-20-6-4-2/h7-18H,3-6,19-20H2,1-2H3
InChIKeyHBZUCVUIMVXXQQ-UHFFFAOYSA-N
MW562.62 g/mol
LogP6.80
Rot. Bonds10

About 6,13-bis(4-butoxyphenyl)-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-butoxyphenyl)-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 122373772) has the molecular formula C34H30N2O6 and a molecular weight of 562.62 g/mol. Its IUPAC name is 6,13-bis(4-butoxyphenyl)-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-butoxyphenyl)-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 CID122373772
Molecular FormulaC34H30N2O6
Molecular Weight562.62 g/mol
Exact Mass562.21
IUPAC Name6,13-bis(4-butoxyphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCCCCOc1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccc(OCCCC)cc2)C4=O)cc1
InChIInChI=1S/C34H30N2O6/c1-3-5-19-41-23-11-7-21(8-12-23)35-31(37)25-15-17-27-30-28(18-16-26(29(25)30)32(35)38)34(40)36(33(27)39)22-9-13-24(14-10-22)42-20-6-4-2/h7-18H,3-6,19-20H2,1-2H3
InChIKeyHBZUCVUIMVXXQQ-UHFFFAOYSA-N
XLogP6.80
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.62
LogP ≤ 56.80
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-butoxyphenyl)-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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Frequently Asked Questions

What is the IUPAC name of 6,13-bis(4-butoxyphenyl)-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-butoxyphenyl)-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 122373772) is 6,13-bis(4-butoxyphenyl)-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-butoxyphenyl)-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-butoxyphenyl)-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 CCCCOc1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccc(OCCCC)cc2)C4=O)cc1.
What is the InChIKey of 6,13-bis(4-butoxyphenyl)-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 HBZUCVUIMVXXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O6/c1-3-5-19-41-23-11-7-21(8-12-23)35-31(37)25-15-17-27-30-28(18-16-26(29(25)30)32(35)38)34(40)36(33(27)39)22-9-13-24(14-10-22)42-20-6-4-2/h7-18H,3-6,19-20H2,1-2H3.
What are the key properties of 6,13-bis(4-butoxyphenyl)-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-butoxyphenyl)-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 562.62 g/mol, XLogP of 6.80, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis(4-butoxyphenyl)-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 122373772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).