20-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-11,13,30-triaza-4,20-diboraundecacyclo[19.18.1.02,11.03,37.05,10.013,40.014,19.023,39.024,29.030,38.031,36]tetraconta-1(40),2,5,7,9,14,16,18,21,23(39),24,26,28,31,33,35,37-heptadecaen-12-one

C47H22B2F5N3O — CID 168741963

About 20-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-11,13,30-triaza-4,20-diboraundecacyclo[19.18.1.02,11.03,37.05,10.013,40.014,19.023,39.024,29.030,38.031,36]tetraconta-1(40),2,5,7,9,14,16,18,21,23(39),24,26,28,31,33,35,37-heptadecaen-12-one

20-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-11,13,30-triaza-4,20-diboraundecacyclo[19.18.1.02,11.03,37.05,10.013,40.014,19.023,39.024,29.030,38.031,36]tetraconta-1(40),2,5,7,9,14,16,18,21,23(39),24,26,28,31,33,35,37-heptadecaen-12-one (PubChem CID 168741963) has the molecular formula C47H22B2F5N3O and a molecular weight of 761.33 g/mol. Its IUPAC name is 20-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-11,13,30-triaza-4,20-diboraundecacyclo[19.18.1.02,11.03,37.05,10.013,40.014,19.023,39.024,29.030,38.031,36]tetraconta-1(40),2,5,7,9,14,16,18,21,23(39),24,26,28,31,33,35,37-heptadecaen-12-one.

Molecular Properties

• Compound Name: 20-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-11,13,30-triaza-4,20-diboraundecacyclo[19.18.1.02,11.03,37.05,10.013,40.014,19.023,39.024,29.030,38.031,36]tetraconta-1(40),2,5,7,9,14,16,18,21,23(39),24,26,28,31,33,35,37-heptadecaen-12-one
• PubChem CID: 168741963
• Molecular Formula: C47H22B2F5N3O
• Molecular Weight: 761.33 g/mol
• Exact Mass: 761.19
• IUPAC Name: 20-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-11,13,30-triaza-4,20-diboraundecacyclo[19.18.1.02,11.03,37.05,10.013,40.014,19.023,39.024,29.030,38.031,36]tetraconta-1(40),2,5,7,9,14,16,18,21,23(39),24,26,28,31,33,35,37-heptadecaen-12-one
• SMILES: O=C1N2c3ccccc3B(c3c(F)c(F)c(F)c(F)c3F)c3cc4c5ccccc5n5c6ccccc6c6c7c(c(c32)c4c65)N1c1ccccc1B7c1ccccc1
• InChI: InChI=1S/C47H22B2F5N3O/c50-39-38(40(51)42(53)43(54)41(39)52)49-28-17-7-11-21-33(28)56-44-29(49)22-26-24-14-4-8-18-30(24)55-31-19-9-5-15-25(31)35-37-46(36(44)34(26)45(35)55)57(47(56)58)32-20-10-6-16-27(32)48(37)23-12-2-1-3-13-23/h1-22H
• InChIKey: GDYUAPVTCARHRB-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 27.96 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.33
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 20-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-11,13,30-triaza-4,20-diboraundecacyclo[19.18.1.02,11.03,37.05,10.013,40.014,19.023,39.024,29.030,38.031,36]tetraconta-1(40),2,5,7,9,14,16,18,21,23(39),24,26,28,31,33,35,37-heptadecaen-12-one?

The IUPAC name of 20-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-11,13,30-triaza-4,20-diboraundecacyclo[19.18.1.02,11.03,37.05,10.013,40.014,19.023,39.024,29.030,38.031,36]tetraconta-1(40),2,5,7,9,14,16,18,21,23(39),24,26,28,31,33,35,37-heptadecaen-12-one (CID 168741963) is 20-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-11,13,30-triaza-4,20-diboraundecacyclo[19.18.1.02,11.03,37.05,10.013,40.014,19.023,39.024,29.030,38.031,36]tetraconta-1(40),2,5,7,9,14,16,18,21,23(39),24,26,28,31,33,35,37-heptadecaen-12-one.

What is the SMILES notation for 20-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-11,13,30-triaza-4,20-diboraundecacyclo[19.18.1.02,11.03,37.05,10.013,40.014,19.023,39.024,29.030,38.031,36]tetraconta-1(40),2,5,7,9,14,16,18,21,23(39),24,26,28,31,33,35,37-heptadecaen-12-one?

The canonical SMILES for 20-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-11,13,30-triaza-4,20-diboraundecacyclo[19.18.1.02,11.03,37.05,10.013,40.014,19.023,39.024,29.030,38.031,36]tetraconta-1(40),2,5,7,9,14,16,18,21,23(39),24,26,28,31,33,35,37-heptadecaen-12-one is O=C1N2c3ccccc3B(c3c(F)c(F)c(F)c(F)c3F)c3cc4c5ccccc5n5c6ccccc6c6c7c(c(c32)c4c65)N1c1ccccc1B7c1ccccc1.

What is the InChIKey of 20-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-11,13,30-triaza-4,20-diboraundecacyclo[19.18.1.02,11.03,37.05,10.013,40.014,19.023,39.024,29.030,38.031,36]tetraconta-1(40),2,5,7,9,14,16,18,21,23(39),24,26,28,31,33,35,37-heptadecaen-12-one?

The InChIKey is GDYUAPVTCARHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H22B2F5N3O/c50-39-38(40(51)42(53)43(54)41(39)52)49-28-17-7-11-21-33(28)56-44-29(49)22-26-24-14-4-8-18-30(24)55-31-19-9-5-15-25(31)35-37-46(36(44)34(26)45(35)55)57(47(56)58)32-20-10-6-16-27(32)48(37)23-12-2-1-3-13-23/h1-22H.

What are the key properties of 20-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-11,13,30-triaza-4,20-diboraundecacyclo[19.18.1.02,11.03,37.05,10.013,40.014,19.023,39.024,29.030,38.031,36]tetraconta-1(40),2,5,7,9,14,16,18,21,23(39),24,26,28,31,33,35,37-heptadecaen-12-one?

20-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-11,13,30-triaza-4,20-diboraundecacyclo[19.18.1.02,11.03,37.05,10.013,40.014,19.023,39.024,29.030,38.031,36]tetraconta-1(40),2,5,7,9,14,16,18,21,23(39),24,26,28,31,33,35,37-heptadecaen-12-one has a molecular weight of 761.33 g/mol, XLogP of 7.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-11,13,30-triaza-4,20-diboraundecacyclo[19.18.1.02,11.03,37.05,10.013,40.014,19.023,39.024,29.030,38.031,36]tetraconta-1(40),2,5,7,9,14,16,18,21,23(39),24,26,28,31,33,35,37-heptadecaen-12-one is sourced from PubChem (CID 168741963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).