3,14,22,33-tetrazadecacyclo[18.18.2.02,15.04,13.06,11.016,40.021,34.023,32.025,30.035,39]tetraconta-1(39),2,4,6,8,10,12,14,16(40),17,19,21,23,25,27,29,31,33,35,37-icosaene

C36H18N4 — CID 59301841

IUPAC3,14,22,33-tetrazadecacyclo[18.18.2.02,15.04,13.06,11.016,40.021,34.023,32.025,30.035,39]tetraconta-1(39),2,4,6,8,10,12,14,16(40),17,19,21,23,25,27,29,31,33,35,37-icosaene
SMILESc1ccc2cc3nc4c5cccc6c7nc8cc9ccccc9cc8nc7c7cccc(c4nc3cc2c1)c7c56
InChIInChI=1S/C36H18N4/c1-2-8-20-16-28-27(15-19(20)7-1)37-33-23-11-5-13-25-31(23)32-24(34(33)38-28)12-6-14-26(32)36-35(25)39-29-17-21-9-3-4-10-22(21)18-30(29)40-36/h1-18H
InChIKeyKKOKMEKPJIJLJR-UHFFFAOYSA-N
MW506.57 g/mol
LogP9.08
Rot. Bonds

About 3,14,22,33-tetrazadecacyclo[18.18.2.02,15.04,13.06,11.016,40.021,34.023,32.025,30.035,39]tetraconta-1(39),2,4,6,8,10,12,14,16(40),17,19,21,23,25,27,29,31,33,35,37-icosaene

3,14,22,33-tetrazadecacyclo[18.18.2.02,15.04,13.06,11.016,40.021,34.023,32.025,30.035,39]tetraconta-1(39),2,4,6,8,10,12,14,16(40),17,19,21,23,25,27,29,31,33,35,37-icosaene (PubChem CID 59301841) has the molecular formula C36H18N4 and a molecular weight of 506.57 g/mol. Its IUPAC name is 3,14,22,33-tetrazadecacyclo[18.18.2.02,15.04,13.06,11.016,40.021,34.023,32.025,30.035,39]tetraconta-1(39),2,4,6,8,10,12,14,16(40),17,19,21,23,25,27,29,31,33,35,37-icosaene.

Molecular Properties

Compound Name3,14,22,33-tetrazadecacyclo[18.18.2.02,15.04,13.06,11.016,40.021,34.023,32.025,30.035,39]tetraconta-1(39),2,4,6,8,10,12,14,16(40),17,19,21,23,25,27,29,31,33,35,37-icosaene
PubChem CID59301841
Molecular FormulaC36H18N4
Molecular Weight506.57 g/mol
Exact Mass506.15
IUPAC Name3,14,22,33-tetrazadecacyclo[18.18.2.02,15.04,13.06,11.016,40.021,34.023,32.025,30.035,39]tetraconta-1(39),2,4,6,8,10,12,14,16(40),17,19,21,23,25,27,29,31,33,35,37-icosaene
SMILESc1ccc2cc3nc4c5cccc6c7nc8cc9ccccc9cc8nc7c7cccc(c4nc3cc2c1)c7c56
InChIInChI=1S/C36H18N4/c1-2-8-20-16-28-27(15-19(20)7-1)37-33-23-11-5-13-25-31(23)32-24(34(33)38-28)12-6-14-26(32)36-35(25)39-29-17-21-9-3-4-10-22(21)18-30(29)40-36/h1-18H
InChIKeyKKOKMEKPJIJLJR-UHFFFAOYSA-N
XLogP9.08
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.57
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3,14,22,33-tetrazadecacyclo[18.18.2.02,15.04,13.06,11.016,40.021,34.023,32.025,30.035,39]tetraconta-1(39),2,4,6,8,10,12,14,16(40),17,19,21,23,25,27,29,31,33,35,37-icosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,14,22,33-tetrazadecacyclo[18.18.2.02,15.04,13.06,11.016,40.021,34.023,32.025,30.035,39]tetraconta-1(39),2,4,6,8,10,12,14,16(40),17,19,21,23,25,27,29,31,33,35,37-icosaene?
The IUPAC name of 3,14,22,33-tetrazadecacyclo[18.18.2.02,15.04,13.06,11.016,40.021,34.023,32.025,30.035,39]tetraconta-1(39),2,4,6,8,10,12,14,16(40),17,19,21,23,25,27,29,31,33,35,37-icosaene (CID 59301841) is 3,14,22,33-tetrazadecacyclo[18.18.2.02,15.04,13.06,11.016,40.021,34.023,32.025,30.035,39]tetraconta-1(39),2,4,6,8,10,12,14,16(40),17,19,21,23,25,27,29,31,33,35,37-icosaene.
What is the SMILES notation for 3,14,22,33-tetrazadecacyclo[18.18.2.02,15.04,13.06,11.016,40.021,34.023,32.025,30.035,39]tetraconta-1(39),2,4,6,8,10,12,14,16(40),17,19,21,23,25,27,29,31,33,35,37-icosaene?
The canonical SMILES for 3,14,22,33-tetrazadecacyclo[18.18.2.02,15.04,13.06,11.016,40.021,34.023,32.025,30.035,39]tetraconta-1(39),2,4,6,8,10,12,14,16(40),17,19,21,23,25,27,29,31,33,35,37-icosaene is c1ccc2cc3nc4c5cccc6c7nc8cc9ccccc9cc8nc7c7cccc(c4nc3cc2c1)c7c56.
What is the InChIKey of 3,14,22,33-tetrazadecacyclo[18.18.2.02,15.04,13.06,11.016,40.021,34.023,32.025,30.035,39]tetraconta-1(39),2,4,6,8,10,12,14,16(40),17,19,21,23,25,27,29,31,33,35,37-icosaene?
The InChIKey is KKOKMEKPJIJLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H18N4/c1-2-8-20-16-28-27(15-19(20)7-1)37-33-23-11-5-13-25-31(23)32-24(34(33)38-28)12-6-14-26(32)36-35(25)39-29-17-21-9-3-4-10-22(21)18-30(29)40-36/h1-18H.
What are the key properties of 3,14,22,33-tetrazadecacyclo[18.18.2.02,15.04,13.06,11.016,40.021,34.023,32.025,30.035,39]tetraconta-1(39),2,4,6,8,10,12,14,16(40),17,19,21,23,25,27,29,31,33,35,37-icosaene?
3,14,22,33-tetrazadecacyclo[18.18.2.02,15.04,13.06,11.016,40.021,34.023,32.025,30.035,39]tetraconta-1(39),2,4,6,8,10,12,14,16(40),17,19,21,23,25,27,29,31,33,35,37-icosaene has a molecular weight of 506.57 g/mol, XLogP of 9.08, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,14,22,33-tetrazadecacyclo[18.18.2.02,15.04,13.06,11.016,40.021,34.023,32.025,30.035,39]tetraconta-1(39),2,4,6,8,10,12,14,16(40),17,19,21,23,25,27,29,31,33,35,37-icosaene is sourced from PubChem (CID 59301841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).