4,19-ditert-butyl-8,11,23,26-tetraoxa-4,19-diazaheptacyclo[16.12.0.03,16.05,14.07,12.020,29.022,27]triaconta-1,3(16),5,7(12),13,17,20,22(27),28-nonaene-15,30-dione

C32H32N2O6 — CID 18724419

IUPAC4,19-ditert-butyl-8,11,23,26-tetraoxa-4,19-diazaheptacyclo[16.12.0.03,16.05,14.07,12.020,29.022,27]triaconta-1,3(16),5,7(12),13,17,20,22(27),28-nonaene-15,30-dione
SMILESCC(C)(C)n1c2cc3c(cc2c(=O)c2cc4c(cc21)c(=O)c1cc2c(cc1n4C(C)(C)C)OCCO2)OCCO3
InChIInChI=1S/C32H32N2O6/c1-31(2,3)33-21-11-18-22(12-17(21)29(35)19-13-25-27(15-23(19)33)39-9-7-37-25)34(32(4,5)6)24-16-28-26(38-8-10-40-28)14-20(24)30(18)36/h11-16H,7-10H2,1-6H3
InChIKeyCTYZTTWPCLJZOS-UHFFFAOYSA-N
MW540.62 g/mol
LogP5.68
Rot. Bonds

About 4,19-ditert-butyl-8,11,23,26-tetraoxa-4,19-diazaheptacyclo[16.12.0.03,16.05,14.07,12.020,29.022,27]triaconta-1,3(16),5,7(12),13,17,20,22(27),28-nonaene-15,30-dione

4,19-ditert-butyl-8,11,23,26-tetraoxa-4,19-diazaheptacyclo[16.12.0.03,16.05,14.07,12.020,29.022,27]triaconta-1,3(16),5,7(12),13,17,20,22(27),28-nonaene-15,30-dione (PubChem CID 18724419) has the molecular formula C32H32N2O6 and a molecular weight of 540.62 g/mol. Its IUPAC name is 4,19-ditert-butyl-8,11,23,26-tetraoxa-4,19-diazaheptacyclo[16.12.0.03,16.05,14.07,12.020,29.022,27]triaconta-1,3(16),5,7(12),13,17,20,22(27),28-nonaene-15,30-dione.

Molecular Properties

Compound Name4,19-ditert-butyl-8,11,23,26-tetraoxa-4,19-diazaheptacyclo[16.12.0.03,16.05,14.07,12.020,29.022,27]triaconta-1,3(16),5,7(12),13,17,20,22(27),28-nonaene-15,30-dione
PubChem CID18724419
Molecular FormulaC32H32N2O6
Molecular Weight540.62 g/mol
Exact Mass540.23
IUPAC Name4,19-ditert-butyl-8,11,23,26-tetraoxa-4,19-diazaheptacyclo[16.12.0.03,16.05,14.07,12.020,29.022,27]triaconta-1,3(16),5,7(12),13,17,20,22(27),28-nonaene-15,30-dione
SMILESCC(C)(C)n1c2cc3c(cc2c(=O)c2cc4c(cc21)c(=O)c1cc2c(cc1n4C(C)(C)C)OCCO2)OCCO3
InChIInChI=1S/C32H32N2O6/c1-31(2,3)33-21-11-18-22(12-17(21)29(35)19-13-25-27(15-23(19)33)39-9-7-37-25)34(32(4,5)6)24-16-28-26(38-8-10-40-28)14-20(24)30(18)36/h11-16H,7-10H2,1-6H3
InChIKeyCTYZTTWPCLJZOS-UHFFFAOYSA-N
XLogP5.68
TPSA80.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4,19-ditert-butyl-8,11,23,26-tetraoxa-4,19-diazaheptacyclo[16.12.0.03,16.05,14.07,12.020,29.022,27]triaconta-1,3(16),5,7(12),13,17,20,22(27),28-nonaene-15,30-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,19-ditert-butyl-8,11,23,26-tetraoxa-4,19-diazaheptacyclo[16.12.0.03,16.05,14.07,12.020,29.022,27]triaconta-1,3(16),5,7(12),13,17,20,22(27),28-nonaene-15,30-dione?
The IUPAC name of 4,19-ditert-butyl-8,11,23,26-tetraoxa-4,19-diazaheptacyclo[16.12.0.03,16.05,14.07,12.020,29.022,27]triaconta-1,3(16),5,7(12),13,17,20,22(27),28-nonaene-15,30-dione (CID 18724419) is 4,19-ditert-butyl-8,11,23,26-tetraoxa-4,19-diazaheptacyclo[16.12.0.03,16.05,14.07,12.020,29.022,27]triaconta-1,3(16),5,7(12),13,17,20,22(27),28-nonaene-15,30-dione.
What is the SMILES notation for 4,19-ditert-butyl-8,11,23,26-tetraoxa-4,19-diazaheptacyclo[16.12.0.03,16.05,14.07,12.020,29.022,27]triaconta-1,3(16),5,7(12),13,17,20,22(27),28-nonaene-15,30-dione?
The canonical SMILES for 4,19-ditert-butyl-8,11,23,26-tetraoxa-4,19-diazaheptacyclo[16.12.0.03,16.05,14.07,12.020,29.022,27]triaconta-1,3(16),5,7(12),13,17,20,22(27),28-nonaene-15,30-dione is CC(C)(C)n1c2cc3c(cc2c(=O)c2cc4c(cc21)c(=O)c1cc2c(cc1n4C(C)(C)C)OCCO2)OCCO3.
What is the InChIKey of 4,19-ditert-butyl-8,11,23,26-tetraoxa-4,19-diazaheptacyclo[16.12.0.03,16.05,14.07,12.020,29.022,27]triaconta-1,3(16),5,7(12),13,17,20,22(27),28-nonaene-15,30-dione?
The InChIKey is CTYZTTWPCLJZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O6/c1-31(2,3)33-21-11-18-22(12-17(21)29(35)19-13-25-27(15-23(19)33)39-9-7-37-25)34(32(4,5)6)24-16-28-26(38-8-10-40-28)14-20(24)30(18)36/h11-16H,7-10H2,1-6H3.
What are the key properties of 4,19-ditert-butyl-8,11,23,26-tetraoxa-4,19-diazaheptacyclo[16.12.0.03,16.05,14.07,12.020,29.022,27]triaconta-1,3(16),5,7(12),13,17,20,22(27),28-nonaene-15,30-dione?
4,19-ditert-butyl-8,11,23,26-tetraoxa-4,19-diazaheptacyclo[16.12.0.03,16.05,14.07,12.020,29.022,27]triaconta-1,3(16),5,7(12),13,17,20,22(27),28-nonaene-15,30-dione has a molecular weight of 540.62 g/mol, XLogP of 5.68, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,19-ditert-butyl-8,11,23,26-tetraoxa-4,19-diazaheptacyclo[16.12.0.03,16.05,14.07,12.020,29.022,27]triaconta-1,3(16),5,7(12),13,17,20,22(27),28-nonaene-15,30-dione is sourced from PubChem (CID 18724419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).