6-tert-butyl-5-methyl-10-oxa-1,4,31-triazaundecacyclo[17.14.1.122,25.124,29.02,7.08,34.09,17.011,16.020,33.021,30.024,27]hexatriaconta-2,4,6,8,11,13,15,17,19(34),20,30,32-dodecaene

C37H33N3O — CID 164527822

IUPAC6-tert-butyl-5-methyl-10-oxa-1,4,31-triazaundecacyclo[17.14.1.122,25.124,29.02,7.08,34.09,17.011,16.020,33.021,30.024,27]hexatriaconta-2,4,6,8,11,13,15,17,19(34),20,30,32-dodecaene
SMILESCc1ncc2c(c1C(C)(C)C)c1c3oc4ccccc4c3cc3c4c5c(ncc4n2c31)C1CC2CC3CC5CC23C1
InChIInChI=1S/C37H33N3O/c1-17-32(36(2,3)4)30-26(15-38-17)40-25-16-39-33-19-10-21-11-20-9-18(13-37(20,21)14-19)28(33)29(25)24-12-23-22-7-5-6-8-27(22)41-35(23)31(30)34(24)40/h5-8,12,15-16,18-21H,9-11,13-14H2,1-4H3
InChIKeyUBMDHHKABARCCU-UHFFFAOYSA-N
MW535.69 g/mol
LogP9.52
Rot. Bonds

About 6-tert-butyl-5-methyl-10-oxa-1,4,31-triazaundecacyclo[17.14.1.122,25.124,29.02,7.08,34.09,17.011,16.020,33.021,30.024,27]hexatriaconta-2,4,6,8,11,13,15,17,19(34),20,30,32-dodecaene

6-tert-butyl-5-methyl-10-oxa-1,4,31-triazaundecacyclo[17.14.1.122,25.124,29.02,7.08,34.09,17.011,16.020,33.021,30.024,27]hexatriaconta-2,4,6,8,11,13,15,17,19(34),20,30,32-dodecaene (PubChem CID 164527822) has the molecular formula C37H33N3O and a molecular weight of 535.69 g/mol. Its IUPAC name is 6-tert-butyl-5-methyl-10-oxa-1,4,31-triazaundecacyclo[17.14.1.122,25.124,29.02,7.08,34.09,17.011,16.020,33.021,30.024,27]hexatriaconta-2,4,6,8,11,13,15,17,19(34),20,30,32-dodecaene.

Molecular Properties

Compound Name6-tert-butyl-5-methyl-10-oxa-1,4,31-triazaundecacyclo[17.14.1.122,25.124,29.02,7.08,34.09,17.011,16.020,33.021,30.024,27]hexatriaconta-2,4,6,8,11,13,15,17,19(34),20,30,32-dodecaene
PubChem CID164527822
Molecular FormulaC37H33N3O
Molecular Weight535.69 g/mol
Exact Mass535.26
IUPAC Name6-tert-butyl-5-methyl-10-oxa-1,4,31-triazaundecacyclo[17.14.1.122,25.124,29.02,7.08,34.09,17.011,16.020,33.021,30.024,27]hexatriaconta-2,4,6,8,11,13,15,17,19(34),20,30,32-dodecaene
SMILESCc1ncc2c(c1C(C)(C)C)c1c3oc4ccccc4c3cc3c4c5c(ncc4n2c31)C1CC2CC3CC5CC23C1
InChIInChI=1S/C37H33N3O/c1-17-32(36(2,3)4)30-26(15-38-17)40-25-16-39-33-19-10-21-11-20-9-18(13-37(20,21)14-19)28(33)29(25)24-12-23-22-7-5-6-8-27(22)41-35(23)31(30)34(24)40/h5-8,12,15-16,18-21H,9-11,13-14H2,1-4H3
InChIKeyUBMDHHKABARCCU-UHFFFAOYSA-N
XLogP9.52
TPSA43.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.69
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-tert-butyl-5-methyl-10-oxa-1,4,31-triazaundecacyclo[17.14.1.122,25.124,29.02,7.08,34.09,17.011,16.020,33.021,30.024,27]hexatriaconta-2,4,6,8,11,13,15,17,19(34),20,30,32-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-5-methyl-10-oxa-1,4,31-triazaundecacyclo[17.14.1.122,25.124,29.02,7.08,34.09,17.011,16.020,33.021,30.024,27]hexatriaconta-2,4,6,8,11,13,15,17,19(34),20,30,32-dodecaene?
The IUPAC name of 6-tert-butyl-5-methyl-10-oxa-1,4,31-triazaundecacyclo[17.14.1.122,25.124,29.02,7.08,34.09,17.011,16.020,33.021,30.024,27]hexatriaconta-2,4,6,8,11,13,15,17,19(34),20,30,32-dodecaene (CID 164527822) is 6-tert-butyl-5-methyl-10-oxa-1,4,31-triazaundecacyclo[17.14.1.122,25.124,29.02,7.08,34.09,17.011,16.020,33.021,30.024,27]hexatriaconta-2,4,6,8,11,13,15,17,19(34),20,30,32-dodecaene.
What is the SMILES notation for 6-tert-butyl-5-methyl-10-oxa-1,4,31-triazaundecacyclo[17.14.1.122,25.124,29.02,7.08,34.09,17.011,16.020,33.021,30.024,27]hexatriaconta-2,4,6,8,11,13,15,17,19(34),20,30,32-dodecaene?
The canonical SMILES for 6-tert-butyl-5-methyl-10-oxa-1,4,31-triazaundecacyclo[17.14.1.122,25.124,29.02,7.08,34.09,17.011,16.020,33.021,30.024,27]hexatriaconta-2,4,6,8,11,13,15,17,19(34),20,30,32-dodecaene is Cc1ncc2c(c1C(C)(C)C)c1c3oc4ccccc4c3cc3c4c5c(ncc4n2c31)C1CC2CC3CC5CC23C1.
What is the InChIKey of 6-tert-butyl-5-methyl-10-oxa-1,4,31-triazaundecacyclo[17.14.1.122,25.124,29.02,7.08,34.09,17.011,16.020,33.021,30.024,27]hexatriaconta-2,4,6,8,11,13,15,17,19(34),20,30,32-dodecaene?
The InChIKey is UBMDHHKABARCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N3O/c1-17-32(36(2,3)4)30-26(15-38-17)40-25-16-39-33-19-10-21-11-20-9-18(13-37(20,21)14-19)28(33)29(25)24-12-23-22-7-5-6-8-27(22)41-35(23)31(30)34(24)40/h5-8,12,15-16,18-21H,9-11,13-14H2,1-4H3.
What are the key properties of 6-tert-butyl-5-methyl-10-oxa-1,4,31-triazaundecacyclo[17.14.1.122,25.124,29.02,7.08,34.09,17.011,16.020,33.021,30.024,27]hexatriaconta-2,4,6,8,11,13,15,17,19(34),20,30,32-dodecaene?
6-tert-butyl-5-methyl-10-oxa-1,4,31-triazaundecacyclo[17.14.1.122,25.124,29.02,7.08,34.09,17.011,16.020,33.021,30.024,27]hexatriaconta-2,4,6,8,11,13,15,17,19(34),20,30,32-dodecaene has a molecular weight of 535.69 g/mol, XLogP of 9.52, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-5-methyl-10-oxa-1,4,31-triazaundecacyclo[17.14.1.122,25.124,29.02,7.08,34.09,17.011,16.020,33.021,30.024,27]hexatriaconta-2,4,6,8,11,13,15,17,19(34),20,30,32-dodecaene is sourced from PubChem (CID 164527822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).