11-tert-butyl-24,27,32,35-tetraoxa-1,7,15,21-tetrazapentacyclo[19.8.8.12,6.19,13.116,20]tetraconta-2,4,6(40),9(39),10,12,16(38),17,19-nonaene-8,14-dione

C36H46N4O6 — CID 101352658

IUPAC11-tert-butyl-24,27,32,35-tetraoxa-1,7,15,21-tetrazapentacyclo[19.8.8.12,6.19,13.116,20]tetraconta-2,4,6(40),9(39),10,12,16(38),17,19-nonaene-8,14-dione
SMILESCC(C)(C)c1cc2cc(c1)C(=O)Nc1cccc(c1)N1CCOCCOCCN(CCOCCOCC1)c1cccc(c1)NC2=O
InChIInChI=1S/C36H46N4O6/c1-36(2,3)29-23-27-22-28(24-29)35(42)38-31-7-5-9-33(26-31)40-12-16-45-20-18-43-14-10-39(11-15-44-19-21-46-17-13-40)32-8-4-6-30(25-32)37-34(27)41/h4-9,22-26H,10-21H2,1-3H3,(H,37,41)(H,38,42)
InChIKeyPCUHOYPTRNMPAE-UHFFFAOYSA-N
MW630.79 g/mol
LogP5.20
Rot. Bonds

About 11-tert-butyl-24,27,32,35-tetraoxa-1,7,15,21-tetrazapentacyclo[19.8.8.12,6.19,13.116,20]tetraconta-2,4,6(40),9(39),10,12,16(38),17,19-nonaene-8,14-dione

11-tert-butyl-24,27,32,35-tetraoxa-1,7,15,21-tetrazapentacyclo[19.8.8.12,6.19,13.116,20]tetraconta-2,4,6(40),9(39),10,12,16(38),17,19-nonaene-8,14-dione (PubChem CID 101352658) has the molecular formula C36H46N4O6 and a molecular weight of 630.79 g/mol. Its IUPAC name is 11-tert-butyl-24,27,32,35-tetraoxa-1,7,15,21-tetrazapentacyclo[19.8.8.12,6.19,13.116,20]tetraconta-2,4,6(40),9(39),10,12,16(38),17,19-nonaene-8,14-dione.

Molecular Properties

Compound Name11-tert-butyl-24,27,32,35-tetraoxa-1,7,15,21-tetrazapentacyclo[19.8.8.12,6.19,13.116,20]tetraconta-2,4,6(40),9(39),10,12,16(38),17,19-nonaene-8,14-dione
PubChem CID101352658
Molecular FormulaC36H46N4O6
Molecular Weight630.79 g/mol
Exact Mass630.34
IUPAC Name11-tert-butyl-24,27,32,35-tetraoxa-1,7,15,21-tetrazapentacyclo[19.8.8.12,6.19,13.116,20]tetraconta-2,4,6(40),9(39),10,12,16(38),17,19-nonaene-8,14-dione
SMILESCC(C)(C)c1cc2cc(c1)C(=O)Nc1cccc(c1)N1CCOCCOCCN(CCOCCOCC1)c1cccc(c1)NC2=O
InChIInChI=1S/C36H46N4O6/c1-36(2,3)29-23-27-22-28(24-29)35(42)38-31-7-5-9-33(26-31)40-12-16-45-20-18-43-14-10-39(11-15-44-19-21-46-17-13-40)32-8-4-6-30(25-32)37-34(27)41/h4-9,22-26H,10-21H2,1-3H3,(H,37,41)(H,38,42)
InChIKeyPCUHOYPTRNMPAE-UHFFFAOYSA-N
XLogP5.20
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.79
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_I(4)', 'substructure': 'N/A'}

Analyze 11-tert-butyl-24,27,32,35-tetraoxa-1,7,15,21-tetrazapentacyclo[19.8.8.12,6.19,13.116,20]tetraconta-2,4,6(40),9(39),10,12,16(38),17,19-nonaene-8,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-24,27,32,35-tetraoxa-1,7,15,21-tetrazapentacyclo[19.8.8.12,6.19,13.116,20]tetraconta-2,4,6(40),9(39),10,12,16(38),17,19-nonaene-8,14-dione?
The IUPAC name of 11-tert-butyl-24,27,32,35-tetraoxa-1,7,15,21-tetrazapentacyclo[19.8.8.12,6.19,13.116,20]tetraconta-2,4,6(40),9(39),10,12,16(38),17,19-nonaene-8,14-dione (CID 101352658) is 11-tert-butyl-24,27,32,35-tetraoxa-1,7,15,21-tetrazapentacyclo[19.8.8.12,6.19,13.116,20]tetraconta-2,4,6(40),9(39),10,12,16(38),17,19-nonaene-8,14-dione.
What is the SMILES notation for 11-tert-butyl-24,27,32,35-tetraoxa-1,7,15,21-tetrazapentacyclo[19.8.8.12,6.19,13.116,20]tetraconta-2,4,6(40),9(39),10,12,16(38),17,19-nonaene-8,14-dione?
The canonical SMILES for 11-tert-butyl-24,27,32,35-tetraoxa-1,7,15,21-tetrazapentacyclo[19.8.8.12,6.19,13.116,20]tetraconta-2,4,6(40),9(39),10,12,16(38),17,19-nonaene-8,14-dione is CC(C)(C)c1cc2cc(c1)C(=O)Nc1cccc(c1)N1CCOCCOCCN(CCOCCOCC1)c1cccc(c1)NC2=O.
What is the InChIKey of 11-tert-butyl-24,27,32,35-tetraoxa-1,7,15,21-tetrazapentacyclo[19.8.8.12,6.19,13.116,20]tetraconta-2,4,6(40),9(39),10,12,16(38),17,19-nonaene-8,14-dione?
The InChIKey is PCUHOYPTRNMPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O6/c1-36(2,3)29-23-27-22-28(24-29)35(42)38-31-7-5-9-33(26-31)40-12-16-45-20-18-43-14-10-39(11-15-44-19-21-46-17-13-40)32-8-4-6-30(25-32)37-34(27)41/h4-9,22-26H,10-21H2,1-3H3,(H,37,41)(H,38,42).
What are the key properties of 11-tert-butyl-24,27,32,35-tetraoxa-1,7,15,21-tetrazapentacyclo[19.8.8.12,6.19,13.116,20]tetraconta-2,4,6(40),9(39),10,12,16(38),17,19-nonaene-8,14-dione?
11-tert-butyl-24,27,32,35-tetraoxa-1,7,15,21-tetrazapentacyclo[19.8.8.12,6.19,13.116,20]tetraconta-2,4,6(40),9(39),10,12,16(38),17,19-nonaene-8,14-dione has a molecular weight of 630.79 g/mol, XLogP of 5.20, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-tert-butyl-24,27,32,35-tetraoxa-1,7,15,21-tetrazapentacyclo[19.8.8.12,6.19,13.116,20]tetraconta-2,4,6(40),9(39),10,12,16(38),17,19-nonaene-8,14-dione is sourced from PubChem (CID 101352658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).