5,39-ditert-butyl-12-(4-tert-butylphenyl)-16,16-dimethyl-34-oxa-9-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.017,22.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,17,19,21,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene

C59H53BN2OS — CID 174121166

About 5,39-ditert-butyl-12-(4-tert-butylphenyl)-16,16-dimethyl-34-oxa-9-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.017,22.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,17,19,21,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene

5,39-ditert-butyl-12-(4-tert-butylphenyl)-16,16-dimethyl-34-oxa-9-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.017,22.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,17,19,21,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene (PubChem CID 174121166) has the molecular formula C59H53BN2OS and a molecular weight of 848.97 g/mol. Its IUPAC name is 5,39-ditert-butyl-12-(4-tert-butylphenyl)-16,16-dimethyl-34-oxa-9-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.017,22.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,17,19,21,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene.

Molecular Properties

• Compound Name: 5,39-ditert-butyl-12-(4-tert-butylphenyl)-16,16-dimethyl-34-oxa-9-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.017,22.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,17,19,21,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene
• PubChem CID: 174121166
• Molecular Formula: C59H53BN2OS
• Molecular Weight: 848.97 g/mol
• Exact Mass: 848.40
• IUPAC Name: 5,39-ditert-butyl-12-(4-tert-butylphenyl)-16,16-dimethyl-34-oxa-9-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.017,22.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,17,19,21,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4sc5ccc(C(C)(C)C)cc5c4-n4c5ccc(C(C)(C)C)cc5c5c6oc7ccccc7c6c(c3c54)-c3cc4c(cc32)C(C)(C)c2ccccc2-4)cc1
• InChI: InChI=1S/C59H53BN2OS/c1-56(2,3)32-20-24-35(25-21-32)62-45-31-43-38(36-16-12-14-18-42(36)59(43,10)11)30-40(45)48-49-37-17-13-15-19-46(37)63-54(49)50-39-28-33(57(4,5)6)22-26-44(39)61-52-41-29-34(58(7,8)9)23-27-47(41)64-55(52)60(62)51(48)53(50)61/h12-31H,1-11H3
• InChIKey: CMKNQOHGVFVTBN-UHFFFAOYSA-N
• XLogP: 15.33
• TPSA: 21.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.97
LogP ≤ 5	15.33
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 5,39-ditert-butyl-12-(4-tert-butylphenyl)-16,16-dimethyl-34-oxa-9-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.017,22.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,17,19,21,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene?

The IUPAC name of 5,39-ditert-butyl-12-(4-tert-butylphenyl)-16,16-dimethyl-34-oxa-9-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.017,22.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,17,19,21,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene (CID 174121166) is 5,39-ditert-butyl-12-(4-tert-butylphenyl)-16,16-dimethyl-34-oxa-9-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.017,22.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,17,19,21,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene.

What is the SMILES notation for 5,39-ditert-butyl-12-(4-tert-butylphenyl)-16,16-dimethyl-34-oxa-9-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.017,22.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,17,19,21,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene?

The canonical SMILES for 5,39-ditert-butyl-12-(4-tert-butylphenyl)-16,16-dimethyl-34-oxa-9-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.017,22.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,17,19,21,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene is CC(C)(C)c1ccc(N2B3c4sc5ccc(C(C)(C)C)cc5c4-n4c5ccc(C(C)(C)C)cc5c5c6oc7ccccc7c6c(c3c54)-c3cc4c(cc32)C(C)(C)c2ccccc2-4)cc1.

What is the InChIKey of 5,39-ditert-butyl-12-(4-tert-butylphenyl)-16,16-dimethyl-34-oxa-9-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.017,22.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,17,19,21,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene?

The InChIKey is CMKNQOHGVFVTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H53BN2OS/c1-56(2,3)32-20-24-35(25-21-32)62-45-31-43-38(36-16-12-14-18-42(36)59(43,10)11)30-40(45)48-49-37-17-13-15-19-46(37)63-54(49)50-39-28-33(57(4,5)6)22-26-44(39)61-52-41-29-34(58(7,8)9)23-27-47(41)64-55(52)60(62)51(48)53(50)61/h12-31H,1-11H3.

What are the key properties of 5,39-ditert-butyl-12-(4-tert-butylphenyl)-16,16-dimethyl-34-oxa-9-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.017,22.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,17,19,21,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene?

5,39-ditert-butyl-12-(4-tert-butylphenyl)-16,16-dimethyl-34-oxa-9-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.017,22.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,17,19,21,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene has a molecular weight of 848.97 g/mol, XLogP of 15.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,39-ditert-butyl-12-(4-tert-butylphenyl)-16,16-dimethyl-34-oxa-9-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.017,22.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,17,19,21,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene is sourced from PubChem (CID 174121166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).