21-N-(5a,9a-dihydrodibenzofuran-4-yl)-13-N-dibenzofuran-4-yl-13-N,21-N-diphenyl-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaene-13,21-diamine

C66H39N3O4 — CID 167065669

About 21-N-(5a,9a-dihydrodibenzofuran-4-yl)-13-N-dibenzofuran-4-yl-13-N,21-N-diphenyl-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaene-13,21-diamine

21-N-(5a,9a-dihydrodibenzofuran-4-yl)-13-N-dibenzofuran-4-yl-13-N,21-N-diphenyl-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaene-13,21-diamine (PubChem CID 167065669) has the molecular formula C66H39N3O4 and a molecular weight of 938.06 g/mol. Its IUPAC name is 21-N-(5a,9a-dihydrodibenzofuran-4-yl)-13-N-dibenzofuran-4-yl-13-N,21-N-diphenyl-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaene-13,21-diamine.

Molecular Properties

• Compound Name: 21-N-(5a,9a-dihydrodibenzofuran-4-yl)-13-N-dibenzofuran-4-yl-13-N,21-N-diphenyl-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaene-13,21-diamine
• PubChem CID: 167065669
• Molecular Formula: C66H39N3O4
• Molecular Weight: 938.06 g/mol
• Exact Mass: 937.29
• IUPAC Name: 21-N-(5a,9a-dihydrodibenzofuran-4-yl)-13-N-dibenzofuran-4-yl-13-N,21-N-diphenyl-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaene-13,21-diamine
• SMILES: C1=CC2Oc3c(cccc3N(c3ccccc3)c3cc4c5ccccc5oc4c4c3c3cccc5c6c(N(c7ccccc7)c7cccc8c7oc7ccccc78)cc7c8ccccc8oc7c6n4c35)C2C=C1
• InChI: InChI=1S/C66H39N3O4/c1-3-18-38(19-4-1)67(50-30-16-26-44-40-22-7-11-32-54(40)70-63(44)50)52-36-48-42-24-9-13-34-56(42)72-65(48)61-58(52)46-28-15-29-47-59-53(37-49-43-25-10-14-35-57(43)73-66(49)62(59)69(61)60(46)47)68(39-20-5-2-6-21-39)51-31-17-27-45-41-23-8-12-33-55(41)71-64(45)51/h1-37,40,54H
• InChIKey: GSAPAPLAGAJGKB-UHFFFAOYSA-N
• XLogP: 18.45
• TPSA: 59.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.06
LogP ≤ 5	18.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 21-N-(5a,9a-dihydrodibenzofuran-4-yl)-13-N-dibenzofuran-4-yl-13-N,21-N-diphenyl-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaene-13,21-diamine?

The IUPAC name of 21-N-(5a,9a-dihydrodibenzofuran-4-yl)-13-N-dibenzofuran-4-yl-13-N,21-N-diphenyl-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaene-13,21-diamine (CID 167065669) is 21-N-(5a,9a-dihydrodibenzofuran-4-yl)-13-N-dibenzofuran-4-yl-13-N,21-N-diphenyl-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaene-13,21-diamine.

What is the SMILES notation for 21-N-(5a,9a-dihydrodibenzofuran-4-yl)-13-N-dibenzofuran-4-yl-13-N,21-N-diphenyl-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaene-13,21-diamine?

The canonical SMILES for 21-N-(5a,9a-dihydrodibenzofuran-4-yl)-13-N-dibenzofuran-4-yl-13-N,21-N-diphenyl-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaene-13,21-diamine is C1=CC2Oc3c(cccc3N(c3ccccc3)c3cc4c5ccccc5oc4c4c3c3cccc5c6c(N(c7ccccc7)c7cccc8c7oc7ccccc78)cc7c8ccccc8oc7c6n4c35)C2C=C1.

What is the InChIKey of 21-N-(5a,9a-dihydrodibenzofuran-4-yl)-13-N-dibenzofuran-4-yl-13-N,21-N-diphenyl-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaene-13,21-diamine?

The InChIKey is GSAPAPLAGAJGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H39N3O4/c1-3-18-38(19-4-1)67(50-30-16-26-44-40-22-7-11-32-54(40)70-63(44)50)52-36-48-42-24-9-13-34-56(42)72-65(48)61-58(52)46-28-15-29-47-59-53(37-49-43-25-10-14-35-57(43)73-66(49)62(59)69(61)60(46)47)68(39-20-5-2-6-21-39)51-31-17-27-45-41-23-8-12-33-55(41)71-64(45)51/h1-37,40,54H.

What are the key properties of 21-N-(5a,9a-dihydrodibenzofuran-4-yl)-13-N-dibenzofuran-4-yl-13-N,21-N-diphenyl-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaene-13,21-diamine?

21-N-(5a,9a-dihydrodibenzofuran-4-yl)-13-N-dibenzofuran-4-yl-13-N,21-N-diphenyl-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaene-13,21-diamine has a molecular weight of 938.06 g/mol, XLogP of 18.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 21-N-(5a,9a-dihydrodibenzofuran-4-yl)-13-N-dibenzofuran-4-yl-13-N,21-N-diphenyl-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaene-13,21-diamine is sourced from PubChem (CID 167065669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).