15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-1(35),2,5,7,9,13,15,17,19,21,23,25,27,29,31,33-hexadecaene

C39H43NO2 — CID 91579694

IUPAC15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-1(35),2,5,7,9,13,15,17,19,21,23,25,27,29,31,33-hexadecaene
SMILESCC1=CC=C2C=CC(C)=C(C=CN3C=CC=CC3=COCC=CC(C)=CC(C)=CC=CC(C)=CC(C)=CC=CC=C1)O2
InChIInChI=1S/C39H43NO2/c1-31-14-8-7-9-15-32(2)28-33(3)16-12-17-34(4)29-35(5)18-13-27-41-30-37-19-10-11-25-40(37)26-24-39-36(6)21-23-38(42-39)22-20-31/h7-26,28-30H,27H2,1-6H3
InChIKeyKJMVQAWSEYVHMK-UHFFFAOYSA-N
MW557.78 g/mol
LogP10.46
Rot. Bonds

About 15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-1(35),2,5,7,9,13,15,17,19,21,23,25,27,29,31,33-hexadecaene

15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-1(35),2,5,7,9,13,15,17,19,21,23,25,27,29,31,33-hexadecaene (PubChem CID 91579694) has the molecular formula C39H43NO2 and a molecular weight of 557.78 g/mol. Its IUPAC name is 15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-1(35),2,5,7,9,13,15,17,19,21,23,25,27,29,31,33-hexadecaene.

Molecular Properties

Compound Name15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-1(35),2,5,7,9,13,15,17,19,21,23,25,27,29,31,33-hexadecaene
PubChem CID91579694
Molecular FormulaC39H43NO2
Molecular Weight557.78 g/mol
Exact Mass557.33
IUPAC Name15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-1(35),2,5,7,9,13,15,17,19,21,23,25,27,29,31,33-hexadecaene
SMILESCC1=CC=C2C=CC(C)=C(C=CN3C=CC=CC3=COCC=CC(C)=CC(C)=CC=CC(C)=CC(C)=CC=CC=C1)O2
InChIInChI=1S/C39H43NO2/c1-31-14-8-7-9-15-32(2)28-33(3)16-12-17-34(4)29-35(5)18-13-27-41-30-37-19-10-11-25-40(37)26-24-39-36(6)21-23-38(42-39)22-20-31/h7-26,28-30H,27H2,1-6H3
InChIKeyKJMVQAWSEYVHMK-UHFFFAOYSA-N
XLogP10.46
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.78
LogP ≤ 510.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-1(35),2,5,7,9,13,15,17,19,21,23,25,27,29,31,33-hexadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-1(35),2,5,7,9,13,15,17,19,21,23,25,27,29,31,33-hexadecaene?
The IUPAC name of 15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-1(35),2,5,7,9,13,15,17,19,21,23,25,27,29,31,33-hexadecaene (CID 91579694) is 15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-1(35),2,5,7,9,13,15,17,19,21,23,25,27,29,31,33-hexadecaene.
What is the SMILES notation for 15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-1(35),2,5,7,9,13,15,17,19,21,23,25,27,29,31,33-hexadecaene?
The canonical SMILES for 15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-1(35),2,5,7,9,13,15,17,19,21,23,25,27,29,31,33-hexadecaene is CC1=CC=C2C=CC(C)=C(C=CN3C=CC=CC3=COCC=CC(C)=CC(C)=CC=CC(C)=CC(C)=CC=CC=C1)O2.
What is the InChIKey of 15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-1(35),2,5,7,9,13,15,17,19,21,23,25,27,29,31,33-hexadecaene?
The InChIKey is KJMVQAWSEYVHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43NO2/c1-31-14-8-7-9-15-32(2)28-33(3)16-12-17-34(4)29-35(5)18-13-27-41-30-37-19-10-11-25-40(37)26-24-39-36(6)21-23-38(42-39)22-20-31/h7-26,28-30H,27H2,1-6H3.
What are the key properties of 15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-1(35),2,5,7,9,13,15,17,19,21,23,25,27,29,31,33-hexadecaene?
15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-1(35),2,5,7,9,13,15,17,19,21,23,25,27,29,31,33-hexadecaene has a molecular weight of 557.78 g/mol, XLogP of 10.46, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-1(35),2,5,7,9,13,15,17,19,21,23,25,27,29,31,33-hexadecaene is sourced from PubChem (CID 91579694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).