4,23-dioxa-1,20-diazaundecacyclo[19.17.1.12,13.03,11.05,10.014,19.022,30.024,29.032,39.033,38.020,40]tetraconta-2(40),3(11),5,7,9,12,14,16,18,21(39),22(30),24,26,28,31,33,35,37-octadecaene

C36H18N2O2 — CID 171595148

IUPAC4,23-dioxa-1,20-diazaundecacyclo[19.17.1.12,13.03,11.05,10.014,19.022,30.024,29.032,39.033,38.020,40]tetraconta-2(40),3(11),5,7,9,12,14,16,18,21(39),22(30),24,26,28,31,33,35,37-octadecaene
SMILESc1ccc2c(c1)oc1c2cc2c3ccccc3n3c2c1n1c2ccccc2c2cc4c5ccccc5oc4c3c21
InChIInChI=1S/C36H18N2O2/c1-5-13-27-19(9-1)23-17-25-21-11-3-7-15-29(21)39-35(25)33-31(23)37(27)34-32-24(20-10-2-6-14-28(20)38(32)33)18-26-22-12-4-8-16-30(22)40-36(26)34/h1-18H
InChIKeySCJKNLGYKHAQOE-UHFFFAOYSA-N
MW510.55 g/mol
LogP10.04
Rot. Bonds

About 4,23-dioxa-1,20-diazaundecacyclo[19.17.1.12,13.03,11.05,10.014,19.022,30.024,29.032,39.033,38.020,40]tetraconta-2(40),3(11),5,7,9,12,14,16,18,21(39),22(30),24,26,28,31,33,35,37-octadecaene

4,23-dioxa-1,20-diazaundecacyclo[19.17.1.12,13.03,11.05,10.014,19.022,30.024,29.032,39.033,38.020,40]tetraconta-2(40),3(11),5,7,9,12,14,16,18,21(39),22(30),24,26,28,31,33,35,37-octadecaene (PubChem CID 171595148) has the molecular formula C36H18N2O2 and a molecular weight of 510.55 g/mol. Its IUPAC name is 4,23-dioxa-1,20-diazaundecacyclo[19.17.1.12,13.03,11.05,10.014,19.022,30.024,29.032,39.033,38.020,40]tetraconta-2(40),3(11),5,7,9,12,14,16,18,21(39),22(30),24,26,28,31,33,35,37-octadecaene.

Molecular Properties

Compound Name4,23-dioxa-1,20-diazaundecacyclo[19.17.1.12,13.03,11.05,10.014,19.022,30.024,29.032,39.033,38.020,40]tetraconta-2(40),3(11),5,7,9,12,14,16,18,21(39),22(30),24,26,28,31,33,35,37-octadecaene
PubChem CID171595148
Molecular FormulaC36H18N2O2
Molecular Weight510.55 g/mol
Exact Mass510.14
IUPAC Name4,23-dioxa-1,20-diazaundecacyclo[19.17.1.12,13.03,11.05,10.014,19.022,30.024,29.032,39.033,38.020,40]tetraconta-2(40),3(11),5,7,9,12,14,16,18,21(39),22(30),24,26,28,31,33,35,37-octadecaene
SMILESc1ccc2c(c1)oc1c2cc2c3ccccc3n3c2c1n1c2ccccc2c2cc4c5ccccc5oc4c3c21
InChIInChI=1S/C36H18N2O2/c1-5-13-27-19(9-1)23-17-25-21-11-3-7-15-29(21)39-35(25)33-31(23)37(27)34-32-24(20-10-2-6-14-28(20)38(32)33)18-26-22-12-4-8-16-30(22)40-36(26)34/h1-18H
InChIKeySCJKNLGYKHAQOE-UHFFFAOYSA-N
XLogP10.04
TPSA35.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.55
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,23-dioxa-1,20-diazaundecacyclo[19.17.1.12,13.03,11.05,10.014,19.022,30.024,29.032,39.033,38.020,40]tetraconta-2(40),3(11),5,7,9,12,14,16,18,21(39),22(30),24,26,28,31,33,35,37-octadecaene with MolForge

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Related Compounds

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3,29-dioxa-19-azanonacyclo[17.13.1.02,10.04,9.012,33.013,18.020,32.022,30.023,28]tritriaconta-1(33),2(10),4,6,8,11,13,15,17,20(32),21,23,25,27,30-pentadecaene;9,29-dioxa-19-azanonacyclo[17.13.1.02,10.03,8.012,33.013,18.020,32.022,30.023,28]tritriaconta-1(33),2(10),3,5,7,11,13,15,17,20(32),21,23,25,27,30-pentadecaene;10,23-dioxa-1-azanonacyclo[17.13.1.02,7.08,33.09,17.011,16.020,32.022,30.024,29]tritriaconta-2,4,6,8,11,13,15,17,19(33),20(32),21,24,26,28,30-pentadecaene;16,23-dioxa-1-azanonacyclo[17.13.1.02,7.08,33.09,17.010,15.020,32.022,30.024,29]tritriaconta-2,4,6,8(33),9(17),10,12,14,18,20(32),21,24,26,28,30-pentadecaene
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Frequently Asked Questions

What is the IUPAC name of 4,23-dioxa-1,20-diazaundecacyclo[19.17.1.12,13.03,11.05,10.014,19.022,30.024,29.032,39.033,38.020,40]tetraconta-2(40),3(11),5,7,9,12,14,16,18,21(39),22(30),24,26,28,31,33,35,37-octadecaene?
The IUPAC name of 4,23-dioxa-1,20-diazaundecacyclo[19.17.1.12,13.03,11.05,10.014,19.022,30.024,29.032,39.033,38.020,40]tetraconta-2(40),3(11),5,7,9,12,14,16,18,21(39),22(30),24,26,28,31,33,35,37-octadecaene (CID 171595148) is 4,23-dioxa-1,20-diazaundecacyclo[19.17.1.12,13.03,11.05,10.014,19.022,30.024,29.032,39.033,38.020,40]tetraconta-2(40),3(11),5,7,9,12,14,16,18,21(39),22(30),24,26,28,31,33,35,37-octadecaene.
What is the SMILES notation for 4,23-dioxa-1,20-diazaundecacyclo[19.17.1.12,13.03,11.05,10.014,19.022,30.024,29.032,39.033,38.020,40]tetraconta-2(40),3(11),5,7,9,12,14,16,18,21(39),22(30),24,26,28,31,33,35,37-octadecaene?
The canonical SMILES for 4,23-dioxa-1,20-diazaundecacyclo[19.17.1.12,13.03,11.05,10.014,19.022,30.024,29.032,39.033,38.020,40]tetraconta-2(40),3(11),5,7,9,12,14,16,18,21(39),22(30),24,26,28,31,33,35,37-octadecaene is c1ccc2c(c1)oc1c2cc2c3ccccc3n3c2c1n1c2ccccc2c2cc4c5ccccc5oc4c3c21.
What is the InChIKey of 4,23-dioxa-1,20-diazaundecacyclo[19.17.1.12,13.03,11.05,10.014,19.022,30.024,29.032,39.033,38.020,40]tetraconta-2(40),3(11),5,7,9,12,14,16,18,21(39),22(30),24,26,28,31,33,35,37-octadecaene?
The InChIKey is SCJKNLGYKHAQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H18N2O2/c1-5-13-27-19(9-1)23-17-25-21-11-3-7-15-29(21)39-35(25)33-31(23)37(27)34-32-24(20-10-2-6-14-28(20)38(32)33)18-26-22-12-4-8-16-30(22)40-36(26)34/h1-18H.
What are the key properties of 4,23-dioxa-1,20-diazaundecacyclo[19.17.1.12,13.03,11.05,10.014,19.022,30.024,29.032,39.033,38.020,40]tetraconta-2(40),3(11),5,7,9,12,14,16,18,21(39),22(30),24,26,28,31,33,35,37-octadecaene?
4,23-dioxa-1,20-diazaundecacyclo[19.17.1.12,13.03,11.05,10.014,19.022,30.024,29.032,39.033,38.020,40]tetraconta-2(40),3(11),5,7,9,12,14,16,18,21(39),22(30),24,26,28,31,33,35,37-octadecaene has a molecular weight of 510.55 g/mol, XLogP of 10.04, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,23-dioxa-1,20-diazaundecacyclo[19.17.1.12,13.03,11.05,10.014,19.022,30.024,29.032,39.033,38.020,40]tetraconta-2(40),3(11),5,7,9,12,14,16,18,21(39),22(30),24,26,28,31,33,35,37-octadecaene is sourced from PubChem (CID 171595148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).