33-tert-butyl-26-(4-tert-butylphenyl)-19,21-diphenyl-11,20-dioxa-30-thia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16,18,21,23,27(39),28,31(36),32,34,37,40(44),41-nonadecaene

C64H47BN2O2S — CID 174122290

About 33-tert-butyl-26-(4-tert-butylphenyl)-19,21-diphenyl-11,20-dioxa-30-thia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16,18,21,23,27(39),28,31(36),32,34,37,40(44),41-nonadecaene

33-tert-butyl-26-(4-tert-butylphenyl)-19,21-diphenyl-11,20-dioxa-30-thia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16,18,21,23,27(39),28,31(36),32,34,37,40(44),41-nonadecaene (PubChem CID 174122290) has the molecular formula C64H47BN2O2S and a molecular weight of 918.97 g/mol. Its IUPAC name is 33-tert-butyl-26-(4-tert-butylphenyl)-19,21-diphenyl-11,20-dioxa-30-thia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16,18,21,23,27(39),28,31(36),32,34,37,40(44),41-nonadecaene.

Molecular Properties

• Compound Name: 33-tert-butyl-26-(4-tert-butylphenyl)-19,21-diphenyl-11,20-dioxa-30-thia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16,18,21,23,27(39),28,31(36),32,34,37,40(44),41-nonadecaene
• PubChem CID: 174122290
• Molecular Formula: C64H47BN2O2S
• Molecular Weight: 918.97 g/mol
• Exact Mass: 918.35
• IUPAC Name: 33-tert-butyl-26-(4-tert-butylphenyl)-19,21-diphenyl-11,20-dioxa-30-thia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16,18,21,23,27(39),28,31(36),32,34,37,40(44),41-nonadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5c(-c6ccccc6)oc(-c6ccccc6)c5cc4-n4c5cc6oc7ccccc7c6cc5c5ccc(c3c54)-c3cc4c(cc32)sc2cc(C(C)(C)C)ccc24)cc1
• InChI: InChI=1S/C64H47BN2O2S/c1-63(2,3)38-21-24-40(25-22-38)67-53-35-58-48(42-26-23-39(64(4,5)6)29-57(42)70-58)31-45(53)43-27-28-44-46-30-47-41-19-13-14-20-55(41)68-56(47)34-52(46)66-54-33-50-49(32-51(54)65(67)59(43)60(44)66)61(36-15-9-7-10-16-36)69-62(50)37-17-11-8-12-18-37/h7-35H,1-6H3
• InChIKey: CVOUTYQLBFQVDE-UHFFFAOYSA-N
• XLogP: 16.96
• TPSA: 34.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.97
LogP ≤ 5	16.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 33-tert-butyl-26-(4-tert-butylphenyl)-19,21-diphenyl-11,20-dioxa-30-thia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16,18,21,23,27(39),28,31(36),32,34,37,40(44),41-nonadecaene?

The IUPAC name of 33-tert-butyl-26-(4-tert-butylphenyl)-19,21-diphenyl-11,20-dioxa-30-thia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16,18,21,23,27(39),28,31(36),32,34,37,40(44),41-nonadecaene (CID 174122290) is 33-tert-butyl-26-(4-tert-butylphenyl)-19,21-diphenyl-11,20-dioxa-30-thia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16,18,21,23,27(39),28,31(36),32,34,37,40(44),41-nonadecaene.

What is the SMILES notation for 33-tert-butyl-26-(4-tert-butylphenyl)-19,21-diphenyl-11,20-dioxa-30-thia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16,18,21,23,27(39),28,31(36),32,34,37,40(44),41-nonadecaene?

The canonical SMILES for 33-tert-butyl-26-(4-tert-butylphenyl)-19,21-diphenyl-11,20-dioxa-30-thia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16,18,21,23,27(39),28,31(36),32,34,37,40(44),41-nonadecaene is CC(C)(C)c1ccc(N2B3c4cc5c(-c6ccccc6)oc(-c6ccccc6)c5cc4-n4c5cc6oc7ccccc7c6cc5c5ccc(c3c54)-c3cc4c(cc32)sc2cc(C(C)(C)C)ccc24)cc1.

What is the InChIKey of 33-tert-butyl-26-(4-tert-butylphenyl)-19,21-diphenyl-11,20-dioxa-30-thia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16,18,21,23,27(39),28,31(36),32,34,37,40(44),41-nonadecaene?

The InChIKey is CVOUTYQLBFQVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H47BN2O2S/c1-63(2,3)38-21-24-40(25-22-38)67-53-35-58-48(42-26-23-39(64(4,5)6)29-57(42)70-58)31-45(53)43-27-28-44-46-30-47-41-19-13-14-20-55(41)68-56(47)34-52(46)66-54-33-50-49(32-51(54)65(67)59(43)60(44)66)61(36-15-9-7-10-16-36)69-62(50)37-17-11-8-12-18-37/h7-35H,1-6H3.

What are the key properties of 33-tert-butyl-26-(4-tert-butylphenyl)-19,21-diphenyl-11,20-dioxa-30-thia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16,18,21,23,27(39),28,31(36),32,34,37,40(44),41-nonadecaene?

33-tert-butyl-26-(4-tert-butylphenyl)-19,21-diphenyl-11,20-dioxa-30-thia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16,18,21,23,27(39),28,31(36),32,34,37,40(44),41-nonadecaene has a molecular weight of 918.97 g/mol, XLogP of 16.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 33-tert-butyl-26-(4-tert-butylphenyl)-19,21-diphenyl-11,20-dioxa-30-thia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16,18,21,23,27(39),28,31(36),32,34,37,40(44),41-nonadecaene is sourced from PubChem (CID 174122290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).