22,33-ditert-butyl-14,19-dimethyl-26-(2-methylphenyl)-29-oxa-9-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.03,8.012,40.014,19.027,39.028,36.030,35.024,41]hentetraconta-1(40),2(10),3,5,7,11,20(41),21,23,27(39),28(36),30(35),31,33,37-pentadecaene

C53H51BN2OS — CID 174128773

About 22,33-ditert-butyl-14,19-dimethyl-26-(2-methylphenyl)-29-oxa-9-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.03,8.012,40.014,19.027,39.028,36.030,35.024,41]hentetraconta-1(40),2(10),3,5,7,11,20(41),21,23,27(39),28(36),30(35),31,33,37-pentadecaene

22,33-ditert-butyl-14,19-dimethyl-26-(2-methylphenyl)-29-oxa-9-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.03,8.012,40.014,19.027,39.028,36.030,35.024,41]hentetraconta-1(40),2(10),3,5,7,11,20(41),21,23,27(39),28(36),30(35),31,33,37-pentadecaene (PubChem CID 174128773) has the molecular formula C53H51BN2OS and a molecular weight of 774.88 g/mol. Its IUPAC name is 22,33-ditert-butyl-14,19-dimethyl-26-(2-methylphenyl)-29-oxa-9-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.03,8.012,40.014,19.027,39.028,36.030,35.024,41]hentetraconta-1(40),2(10),3,5,7,11,20(41),21,23,27(39),28(36),30(35),31,33,37-pentadecaene.

Molecular Properties

• Compound Name: 22,33-ditert-butyl-14,19-dimethyl-26-(2-methylphenyl)-29-oxa-9-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.03,8.012,40.014,19.027,39.028,36.030,35.024,41]hentetraconta-1(40),2(10),3,5,7,11,20(41),21,23,27(39),28(36),30(35),31,33,37-pentadecaene
• PubChem CID: 174128773
• Molecular Formula: C53H51BN2OS
• Molecular Weight: 774.88 g/mol
• Exact Mass: 774.38
• IUPAC Name: 22,33-ditert-butyl-14,19-dimethyl-26-(2-methylphenyl)-29-oxa-9-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.03,8.012,40.014,19.027,39.028,36.030,35.024,41]hentetraconta-1(40),2(10),3,5,7,11,20(41),21,23,27(39),28(36),30(35),31,33,37-pentadecaene
• SMILES: Cc1ccccc1N1B2c3cc(C(C)(C)C)cc4c3N(c3cc5sc6ccccc6c5c(c32)-c2ccc3c(oc5ccc(C(C)(C)C)cc53)c21)C1(C)CCCCC41C
• InChI: InChI=1S/C53H51BN2OS/c1-30-16-10-12-18-39(30)56-47-35(22-21-33-36-26-31(50(2,3)4)20-23-41(36)57-49(33)47)45-44-34-17-11-13-19-42(34)58-43(44)29-40-46(45)54(56)38-28-32(51(5,6)7)27-37-48(38)55(40)53(9)25-15-14-24-52(37,53)8/h10-13,16-23,26-29H,14-15,24-25H2,1-9H3
• InChIKey: APEMYAFTKLYNDO-UHFFFAOYSA-N
• XLogP: 13.84
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.88
LogP ≤ 5	13.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22,33-ditert-butyl-14,19-dimethyl-26-(2-methylphenyl)-29-oxa-9-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.03,8.012,40.014,19.027,39.028,36.030,35.024,41]hentetraconta-1(40),2(10),3,5,7,11,20(41),21,23,27(39),28(36),30(35),31,33,37-pentadecaene?

The IUPAC name of 22,33-ditert-butyl-14,19-dimethyl-26-(2-methylphenyl)-29-oxa-9-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.03,8.012,40.014,19.027,39.028,36.030,35.024,41]hentetraconta-1(40),2(10),3,5,7,11,20(41),21,23,27(39),28(36),30(35),31,33,37-pentadecaene (CID 174128773) is 22,33-ditert-butyl-14,19-dimethyl-26-(2-methylphenyl)-29-oxa-9-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.03,8.012,40.014,19.027,39.028,36.030,35.024,41]hentetraconta-1(40),2(10),3,5,7,11,20(41),21,23,27(39),28(36),30(35),31,33,37-pentadecaene.

What is the SMILES notation for 22,33-ditert-butyl-14,19-dimethyl-26-(2-methylphenyl)-29-oxa-9-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.03,8.012,40.014,19.027,39.028,36.030,35.024,41]hentetraconta-1(40),2(10),3,5,7,11,20(41),21,23,27(39),28(36),30(35),31,33,37-pentadecaene?

The canonical SMILES for 22,33-ditert-butyl-14,19-dimethyl-26-(2-methylphenyl)-29-oxa-9-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.03,8.012,40.014,19.027,39.028,36.030,35.024,41]hentetraconta-1(40),2(10),3,5,7,11,20(41),21,23,27(39),28(36),30(35),31,33,37-pentadecaene is Cc1ccccc1N1B2c3cc(C(C)(C)C)cc4c3N(c3cc5sc6ccccc6c5c(c32)-c2ccc3c(oc5ccc(C(C)(C)C)cc53)c21)C1(C)CCCCC41C.

What is the InChIKey of 22,33-ditert-butyl-14,19-dimethyl-26-(2-methylphenyl)-29-oxa-9-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.03,8.012,40.014,19.027,39.028,36.030,35.024,41]hentetraconta-1(40),2(10),3,5,7,11,20(41),21,23,27(39),28(36),30(35),31,33,37-pentadecaene?

The InChIKey is APEMYAFTKLYNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H51BN2OS/c1-30-16-10-12-18-39(30)56-47-35(22-21-33-36-26-31(50(2,3)4)20-23-41(36)57-49(33)47)45-44-34-17-11-13-19-42(34)58-43(44)29-40-46(45)54(56)38-28-32(51(5,6)7)27-37-48(38)55(40)53(9)25-15-14-24-52(37,53)8/h10-13,16-23,26-29H,14-15,24-25H2,1-9H3.

What are the key properties of 22,33-ditert-butyl-14,19-dimethyl-26-(2-methylphenyl)-29-oxa-9-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.03,8.012,40.014,19.027,39.028,36.030,35.024,41]hentetraconta-1(40),2(10),3,5,7,11,20(41),21,23,27(39),28(36),30(35),31,33,37-pentadecaene?

22,33-ditert-butyl-14,19-dimethyl-26-(2-methylphenyl)-29-oxa-9-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.03,8.012,40.014,19.027,39.028,36.030,35.024,41]hentetraconta-1(40),2(10),3,5,7,11,20(41),21,23,27(39),28(36),30(35),31,33,37-pentadecaene has a molecular weight of 774.88 g/mol, XLogP of 13.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 22,33-ditert-butyl-14,19-dimethyl-26-(2-methylphenyl)-29-oxa-9-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.03,8.012,40.014,19.027,39.028,36.030,35.024,41]hentetraconta-1(40),2(10),3,5,7,11,20(41),21,23,27(39),28(36),30(35),31,33,37-pentadecaene is sourced from PubChem (CID 174128773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).