33-tert-butyl-26-(4-tert-butylphenyl)-11,11,30,30-tetramethyl-19,20-diphenyl-21-oxa-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),2,4(12),5,7,9,13,16,18(22),19,23,27,29(37),31(36),32,34,38,40(44),41-nonadecaene

C70H59BN2O — CID 174121730

About 33-tert-butyl-26-(4-tert-butylphenyl)-11,11,30,30-tetramethyl-19,20-diphenyl-21-oxa-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),2,4(12),5,7,9,13,16,18(22),19,23,27,29(37),31(36),32,34,38,40(44),41-nonadecaene

33-tert-butyl-26-(4-tert-butylphenyl)-11,11,30,30-tetramethyl-19,20-diphenyl-21-oxa-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),2,4(12),5,7,9,13,16,18(22),19,23,27,29(37),31(36),32,34,38,40(44),41-nonadecaene (PubChem CID 174121730) has the molecular formula C70H59BN2O and a molecular weight of 955.07 g/mol. Its IUPAC name is 33-tert-butyl-26-(4-tert-butylphenyl)-11,11,30,30-tetramethyl-19,20-diphenyl-21-oxa-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),2,4(12),5,7,9,13,16,18(22),19,23,27,29(37),31(36),32,34,38,40(44),41-nonadecaene.

Molecular Properties

• Compound Name: 33-tert-butyl-26-(4-tert-butylphenyl)-11,11,30,30-tetramethyl-19,20-diphenyl-21-oxa-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),2,4(12),5,7,9,13,16,18(22),19,23,27,29(37),31(36),32,34,38,40(44),41-nonadecaene
• PubChem CID: 174121730
• Molecular Formula: C70H59BN2O
• Molecular Weight: 955.07 g/mol
• Exact Mass: 954.47
• IUPAC Name: 33-tert-butyl-26-(4-tert-butylphenyl)-11,11,30,30-tetramethyl-19,20-diphenyl-21-oxa-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),2,4(12),5,7,9,13,16,18(22),19,23,27,29(37),31(36),32,34,38,40(44),41-nonadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5oc(-c6ccccc6)c(-c6ccccc6)c5cc4-n4c5cc6c(cc5c5ccc(c3c54)-c3cc4c(cc32)C(C)(C)c2cc(C(C)(C)C)ccc2-4)-c2ccccc2C6(C)C)cc1
• InChI: InChI=1S/C70H59BN2O/c1-67(2,3)42-25-28-44(29-26-42)73-60-38-57-50(46-30-27-43(68(4,5)6)33-55(46)70(57,9)10)34-51(60)47-31-32-48-52-35-49-45-23-17-18-24-54(45)69(7,8)56(49)37-59(52)72-61-36-53-62(39-58(61)71(73)64(47)65(48)72)74-66(41-21-15-12-16-22-41)63(53)40-19-13-11-14-20-40/h11-39H,1-10H3
• InChIKey: HYYBVNVMCZTIIN-UHFFFAOYSA-N
• XLogP: 17.31
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.07
LogP ≤ 5	17.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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)-11,11,30,30-tetramethyl-19,20-diphenyl-21-oxa-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),2,4(12),5,7,9,13,16,18(22),19,23,27,29(37),31(36),32,34,38,40(44),41-nonadecaene?

The IUPAC name of 33-tert-butyl-26-(4-tert-butylphenyl)-11,11,30,30-tetramethyl-19,20-diphenyl-21-oxa-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),2,4(12),5,7,9,13,16,18(22),19,23,27,29(37),31(36),32,34,38,40(44),41-nonadecaene (CID 174121730) is 33-tert-butyl-26-(4-tert-butylphenyl)-11,11,30,30-tetramethyl-19,20-diphenyl-21-oxa-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),2,4(12),5,7,9,13,16,18(22),19,23,27,29(37),31(36),32,34,38,40(44),41-nonadecaene.

What is the SMILES notation for 33-tert-butyl-26-(4-tert-butylphenyl)-11,11,30,30-tetramethyl-19,20-diphenyl-21-oxa-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),2,4(12),5,7,9,13,16,18(22),19,23,27,29(37),31(36),32,34,38,40(44),41-nonadecaene?

The canonical SMILES for 33-tert-butyl-26-(4-tert-butylphenyl)-11,11,30,30-tetramethyl-19,20-diphenyl-21-oxa-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),2,4(12),5,7,9,13,16,18(22),19,23,27,29(37),31(36),32,34,38,40(44),41-nonadecaene is CC(C)(C)c1ccc(N2B3c4cc5oc(-c6ccccc6)c(-c6ccccc6)c5cc4-n4c5cc6c(cc5c5ccc(c3c54)-c3cc4c(cc32)C(C)(C)c2cc(C(C)(C)C)ccc2-4)-c2ccccc2C6(C)C)cc1.

What is the InChIKey of 33-tert-butyl-26-(4-tert-butylphenyl)-11,11,30,30-tetramethyl-19,20-diphenyl-21-oxa-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),2,4(12),5,7,9,13,16,18(22),19,23,27,29(37),31(36),32,34,38,40(44),41-nonadecaene?

The InChIKey is HYYBVNVMCZTIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H59BN2O/c1-67(2,3)42-25-28-44(29-26-42)73-60-38-57-50(46-30-27-43(68(4,5)6)33-55(46)70(57,9)10)34-51(60)47-31-32-48-52-35-49-45-23-17-18-24-54(45)69(7,8)56(49)37-59(52)72-61-36-53-62(39-58(61)71(73)64(47)65(48)72)74-66(41-21-15-12-16-22-41)63(53)40-19-13-11-14-20-40/h11-39H,1-10H3.

What are the key properties of 33-tert-butyl-26-(4-tert-butylphenyl)-11,11,30,30-tetramethyl-19,20-diphenyl-21-oxa-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),2,4(12),5,7,9,13,16,18(22),19,23,27,29(37),31(36),32,34,38,40(44),41-nonadecaene?

33-tert-butyl-26-(4-tert-butylphenyl)-11,11,30,30-tetramethyl-19,20-diphenyl-21-oxa-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),2,4(12),5,7,9,13,16,18(22),19,23,27,29(37),31(36),32,34,38,40(44),41-nonadecaene has a molecular weight of 955.07 g/mol, XLogP of 17.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 33-tert-butyl-26-(4-tert-butylphenyl)-11,11,30,30-tetramethyl-19,20-diphenyl-21-oxa-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),2,4(12),5,7,9,13,16,18(22),19,23,27,29(37),31(36),32,34,38,40(44),41-nonadecaene is sourced from PubChem (CID 174121730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).