22-(2,3,4,5,6-pentafluorophenyl)-37-phenyl-15-oxa-29-thia-1,22,37-triaza-27-boraundecacyclo[21.19.2.127,38.02,14.03,11.04,9.016,21.026,43.028,36.030,35.042,45]pentatetraconta-2(14),3(11),4,6,8,12,16,18,20,23(44),24,26(43),28(36),30,32,34,38(45),39,41-nonadecaene

C51H27BF5N3OS — CID 170666684

About 22-(2,3,4,5,6-pentafluorophenyl)-37-phenyl-15-oxa-29-thia-1,22,37-triaza-27-boraundecacyclo[21.19.2.127,38.02,14.03,11.04,9.016,21.026,43.028,36.030,35.042,45]pentatetraconta-2(14),3(11),4,6,8,12,16,18,20,23(44),24,26(43),28(36),30,32,34,38(45),39,41-nonadecaene

22-(2,3,4,5,6-pentafluorophenyl)-37-phenyl-15-oxa-29-thia-1,22,37-triaza-27-boraundecacyclo[21.19.2.127,38.02,14.03,11.04,9.016,21.026,43.028,36.030,35.042,45]pentatetraconta-2(14),3(11),4,6,8,12,16,18,20,23(44),24,26(43),28(36),30,32,34,38(45),39,41-nonadecaene (PubChem CID 170666684) has the molecular formula C51H27BF5N3OS and a molecular weight of 835.67 g/mol. Its IUPAC name is 22-(2,3,4,5,6-pentafluorophenyl)-37-phenyl-15-oxa-29-thia-1,22,37-triaza-27-boraundecacyclo[21.19.2.127,38.02,14.03,11.04,9.016,21.026,43.028,36.030,35.042,45]pentatetraconta-2(14),3(11),4,6,8,12,16,18,20,23(44),24,26(43),28(36),30,32,34,38(45),39,41-nonadecaene.

Molecular Properties

• Compound Name: 22-(2,3,4,5,6-pentafluorophenyl)-37-phenyl-15-oxa-29-thia-1,22,37-triaza-27-boraundecacyclo[21.19.2.127,38.02,14.03,11.04,9.016,21.026,43.028,36.030,35.042,45]pentatetraconta-2(14),3(11),4,6,8,12,16,18,20,23(44),24,26(43),28(36),30,32,34,38(45),39,41-nonadecaene
• PubChem CID: 170666684
• Molecular Formula: C51H27BF5N3OS
• Molecular Weight: 835.67 g/mol
• Exact Mass: 835.19
• IUPAC Name: 22-(2,3,4,5,6-pentafluorophenyl)-37-phenyl-15-oxa-29-thia-1,22,37-triaza-27-boraundecacyclo[21.19.2.127,38.02,14.03,11.04,9.016,21.026,43.028,36.030,35.042,45]pentatetraconta-2(14),3(11),4,6,8,12,16,18,20,23(44),24,26(43),28(36),30,32,34,38(45),39,41-nonadecaene
• SMILES: Fc1c(F)c(F)c(N2c3ccc4c(c3)N(c3cccc5c3B4c3sc4ccccc4c3N5c3ccccc3)c3c(ccc4c3-c3ccccc3C4)Oc3ccccc32)c(F)c1F
• InChI: InChI=1S/C51H27BF5N3OS/c53-43-44(54)46(56)50(47(57)45(43)55)59-30-22-23-33-37(26-30)60(49-39(61-38-19-8-7-16-34(38)59)24-21-28-25-27-11-4-5-14-31(27)41(28)49)36-18-10-17-35-42(36)52(33)51-48(32-15-6-9-20-40(32)62-51)58(35)29-12-2-1-3-13-29/h1-24,26H,25H2
• InChIKey: OCKCNCDFYUYRCV-UHFFFAOYSA-N
• XLogP: 12.83
• TPSA: 18.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.67
LogP ≤ 5	12.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 22-(2,3,4,5,6-pentafluorophenyl)-37-phenyl-15-oxa-29-thia-1,22,37-triaza-27-boraundecacyclo[21.19.2.127,38.02,14.03,11.04,9.016,21.026,43.028,36.030,35.042,45]pentatetraconta-2(14),3(11),4,6,8,12,16,18,20,23(44),24,26(43),28(36),30,32,34,38(45),39,41-nonadecaene?

The IUPAC name of 22-(2,3,4,5,6-pentafluorophenyl)-37-phenyl-15-oxa-29-thia-1,22,37-triaza-27-boraundecacyclo[21.19.2.127,38.02,14.03,11.04,9.016,21.026,43.028,36.030,35.042,45]pentatetraconta-2(14),3(11),4,6,8,12,16,18,20,23(44),24,26(43),28(36),30,32,34,38(45),39,41-nonadecaene (CID 170666684) is 22-(2,3,4,5,6-pentafluorophenyl)-37-phenyl-15-oxa-29-thia-1,22,37-triaza-27-boraundecacyclo[21.19.2.127,38.02,14.03,11.04,9.016,21.026,43.028,36.030,35.042,45]pentatetraconta-2(14),3(11),4,6,8,12,16,18,20,23(44),24,26(43),28(36),30,32,34,38(45),39,41-nonadecaene.

What is the SMILES notation for 22-(2,3,4,5,6-pentafluorophenyl)-37-phenyl-15-oxa-29-thia-1,22,37-triaza-27-boraundecacyclo[21.19.2.127,38.02,14.03,11.04,9.016,21.026,43.028,36.030,35.042,45]pentatetraconta-2(14),3(11),4,6,8,12,16,18,20,23(44),24,26(43),28(36),30,32,34,38(45),39,41-nonadecaene?

The canonical SMILES for 22-(2,3,4,5,6-pentafluorophenyl)-37-phenyl-15-oxa-29-thia-1,22,37-triaza-27-boraundecacyclo[21.19.2.127,38.02,14.03,11.04,9.016,21.026,43.028,36.030,35.042,45]pentatetraconta-2(14),3(11),4,6,8,12,16,18,20,23(44),24,26(43),28(36),30,32,34,38(45),39,41-nonadecaene is Fc1c(F)c(F)c(N2c3ccc4c(c3)N(c3cccc5c3B4c3sc4ccccc4c3N5c3ccccc3)c3c(ccc4c3-c3ccccc3C4)Oc3ccccc32)c(F)c1F.

What is the InChIKey of 22-(2,3,4,5,6-pentafluorophenyl)-37-phenyl-15-oxa-29-thia-1,22,37-triaza-27-boraundecacyclo[21.19.2.127,38.02,14.03,11.04,9.016,21.026,43.028,36.030,35.042,45]pentatetraconta-2(14),3(11),4,6,8,12,16,18,20,23(44),24,26(43),28(36),30,32,34,38(45),39,41-nonadecaene?

The InChIKey is OCKCNCDFYUYRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H27BF5N3OS/c53-43-44(54)46(56)50(47(57)45(43)55)59-30-22-23-33-37(26-30)60(49-39(61-38-19-8-7-16-34(38)59)24-21-28-25-27-11-4-5-14-31(27)41(28)49)36-18-10-17-35-42(36)52(33)51-48(32-15-6-9-20-40(32)62-51)58(35)29-12-2-1-3-13-29/h1-24,26H,25H2.

What are the key properties of 22-(2,3,4,5,6-pentafluorophenyl)-37-phenyl-15-oxa-29-thia-1,22,37-triaza-27-boraundecacyclo[21.19.2.127,38.02,14.03,11.04,9.016,21.026,43.028,36.030,35.042,45]pentatetraconta-2(14),3(11),4,6,8,12,16,18,20,23(44),24,26(43),28(36),30,32,34,38(45),39,41-nonadecaene?

22-(2,3,4,5,6-pentafluorophenyl)-37-phenyl-15-oxa-29-thia-1,22,37-triaza-27-boraundecacyclo[21.19.2.127,38.02,14.03,11.04,9.016,21.026,43.028,36.030,35.042,45]pentatetraconta-2(14),3(11),4,6,8,12,16,18,20,23(44),24,26(43),28(36),30,32,34,38(45),39,41-nonadecaene has a molecular weight of 835.67 g/mol, XLogP of 12.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(2,3,4,5,6-pentafluorophenyl)-37-phenyl-15-oxa-29-thia-1,22,37-triaza-27-boraundecacyclo[21.19.2.127,38.02,14.03,11.04,9.016,21.026,43.028,36.030,35.042,45]pentatetraconta-2(14),3(11),4,6,8,12,16,18,20,23(44),24,26(43),28(36),30,32,34,38(45),39,41-nonadecaene is sourced from PubChem (CID 170666684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).