12-(4-tert-butylphenyl)-19,19,22,22,44,44,47,47-octamethyl-5-phenyl-38-oxa-9,26-dithia-1,12-diaza-11-boratetradecacyclo[28.20.2.02,10.03,8.011,52.013,29.015,27.016,25.018,23.031,39.032,37.040,51.041,50.043,48]dopentaconta-2(10),3(8),4,6,13(29),14,16,18(23),24,27,30(52),31(39),32,34,36,40(51),41,43(48),49-nonadecaene

C70H63BN2OS2 — CID 174121133

About 12-(4-tert-butylphenyl)-19,19,22,22,44,44,47,47-octamethyl-5-phenyl-38-oxa-9,26-dithia-1,12-diaza-11-boratetradecacyclo[28.20.2.02,10.03,8.011,52.013,29.015,27.016,25.018,23.031,39.032,37.040,51.041,50.043,48]dopentaconta-2(10),3(8),4,6,13(29),14,16,18(23),24,27,30(52),31(39),32,34,36,40(51),41,43(48),49-nonadecaene

12-(4-tert-butylphenyl)-19,19,22,22,44,44,47,47-octamethyl-5-phenyl-38-oxa-9,26-dithia-1,12-diaza-11-boratetradecacyclo[28.20.2.02,10.03,8.011,52.013,29.015,27.016,25.018,23.031,39.032,37.040,51.041,50.043,48]dopentaconta-2(10),3(8),4,6,13(29),14,16,18(23),24,27,30(52),31(39),32,34,36,40(51),41,43(48),49-nonadecaene (PubChem CID 174121133) has the molecular formula C70H63BN2OS2 and a molecular weight of 1023.23 g/mol. Its IUPAC name is 12-(4-tert-butylphenyl)-19,19,22,22,44,44,47,47-octamethyl-5-phenyl-38-oxa-9,26-dithia-1,12-diaza-11-boratetradecacyclo[28.20.2.02,10.03,8.011,52.013,29.015,27.016,25.018,23.031,39.032,37.040,51.041,50.043,48]dopentaconta-2(10),3(8),4,6,13(29),14,16,18(23),24,27,30(52),31(39),32,34,36,40(51),41,43(48),49-nonadecaene.

Molecular Properties

• Compound Name: 12-(4-tert-butylphenyl)-19,19,22,22,44,44,47,47-octamethyl-5-phenyl-38-oxa-9,26-dithia-1,12-diaza-11-boratetradecacyclo[28.20.2.02,10.03,8.011,52.013,29.015,27.016,25.018,23.031,39.032,37.040,51.041,50.043,48]dopentaconta-2(10),3(8),4,6,13(29),14,16,18(23),24,27,30(52),31(39),32,34,36,40(51),41,43(48),49-nonadecaene
• PubChem CID: 174121133
• Molecular Formula: C70H63BN2OS2
• Molecular Weight: 1023.23 g/mol
• Exact Mass: 1022.45
• IUPAC Name: 12-(4-tert-butylphenyl)-19,19,22,22,44,44,47,47-octamethyl-5-phenyl-38-oxa-9,26-dithia-1,12-diaza-11-boratetradecacyclo[28.20.2.02,10.03,8.011,52.013,29.015,27.016,25.018,23.031,39.032,37.040,51.041,50.043,48]dopentaconta-2(10),3(8),4,6,13(29),14,16,18(23),24,27,30(52),31(39),32,34,36,40(51),41,43(48),49-nonadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4sc5ccc(-c6ccccc6)cc5c4-n4c5cc6c(cc5c5c7oc8ccccc8c7c(c3c54)-c3cc4sc5cc7c(cc5c4cc32)C(C)(C)CCC7(C)C)C(C)(C)CCC6(C)C)cc1
• InChI: InChI=1S/C70H63BN2OS2/c1-66(2,3)40-22-24-41(25-23-40)73-53-34-44-43-32-48-51(70(10,11)30-28-67(48,4)5)37-57(43)75-56(44)35-46(53)58-59-42-19-15-16-20-54(42)74-64(59)60-45-33-49-50(69(8,9)29-27-68(49,6)7)36-52(45)72-62-47-31-39(38-17-13-12-14-18-38)21-26-55(47)76-65(62)71(73)61(58)63(60)72/h12-26,31-37H,27-30H2,1-11H3
• InChIKey: BNCCAWSHORDYDC-UHFFFAOYSA-N
• XLogP: 19.17
• TPSA: 21.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1023.23
LogP ≤ 5	19.17
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 12-(4-tert-butylphenyl)-19,19,22,22,44,44,47,47-octamethyl-5-phenyl-38-oxa-9,26-dithia-1,12-diaza-11-boratetradecacyclo[28.20.2.02,10.03,8.011,52.013,29.015,27.016,25.018,23.031,39.032,37.040,51.041,50.043,48]dopentaconta-2(10),3(8),4,6,13(29),14,16,18(23),24,27,30(52),31(39),32,34,36,40(51),41,43(48),49-nonadecaene?

The IUPAC name of 12-(4-tert-butylphenyl)-19,19,22,22,44,44,47,47-octamethyl-5-phenyl-38-oxa-9,26-dithia-1,12-diaza-11-boratetradecacyclo[28.20.2.02,10.03,8.011,52.013,29.015,27.016,25.018,23.031,39.032,37.040,51.041,50.043,48]dopentaconta-2(10),3(8),4,6,13(29),14,16,18(23),24,27,30(52),31(39),32,34,36,40(51),41,43(48),49-nonadecaene (CID 174121133) is 12-(4-tert-butylphenyl)-19,19,22,22,44,44,47,47-octamethyl-5-phenyl-38-oxa-9,26-dithia-1,12-diaza-11-boratetradecacyclo[28.20.2.02,10.03,8.011,52.013,29.015,27.016,25.018,23.031,39.032,37.040,51.041,50.043,48]dopentaconta-2(10),3(8),4,6,13(29),14,16,18(23),24,27,30(52),31(39),32,34,36,40(51),41,43(48),49-nonadecaene.

What is the SMILES notation for 12-(4-tert-butylphenyl)-19,19,22,22,44,44,47,47-octamethyl-5-phenyl-38-oxa-9,26-dithia-1,12-diaza-11-boratetradecacyclo[28.20.2.02,10.03,8.011,52.013,29.015,27.016,25.018,23.031,39.032,37.040,51.041,50.043,48]dopentaconta-2(10),3(8),4,6,13(29),14,16,18(23),24,27,30(52),31(39),32,34,36,40(51),41,43(48),49-nonadecaene?

The canonical SMILES for 12-(4-tert-butylphenyl)-19,19,22,22,44,44,47,47-octamethyl-5-phenyl-38-oxa-9,26-dithia-1,12-diaza-11-boratetradecacyclo[28.20.2.02,10.03,8.011,52.013,29.015,27.016,25.018,23.031,39.032,37.040,51.041,50.043,48]dopentaconta-2(10),3(8),4,6,13(29),14,16,18(23),24,27,30(52),31(39),32,34,36,40(51),41,43(48),49-nonadecaene is CC(C)(C)c1ccc(N2B3c4sc5ccc(-c6ccccc6)cc5c4-n4c5cc6c(cc5c5c7oc8ccccc8c7c(c3c54)-c3cc4sc5cc7c(cc5c4cc32)C(C)(C)CCC7(C)C)C(C)(C)CCC6(C)C)cc1.

What is the InChIKey of 12-(4-tert-butylphenyl)-19,19,22,22,44,44,47,47-octamethyl-5-phenyl-38-oxa-9,26-dithia-1,12-diaza-11-boratetradecacyclo[28.20.2.02,10.03,8.011,52.013,29.015,27.016,25.018,23.031,39.032,37.040,51.041,50.043,48]dopentaconta-2(10),3(8),4,6,13(29),14,16,18(23),24,27,30(52),31(39),32,34,36,40(51),41,43(48),49-nonadecaene?

The InChIKey is BNCCAWSHORDYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H63BN2OS2/c1-66(2,3)40-22-24-41(25-23-40)73-53-34-44-43-32-48-51(70(10,11)30-28-67(48,4)5)37-57(43)75-56(44)35-46(53)58-59-42-19-15-16-20-54(42)74-64(59)60-45-33-49-50(69(8,9)29-27-68(49,6)7)36-52(45)72-62-47-31-39(38-17-13-12-14-18-38)21-26-55(47)76-65(62)71(73)61(58)63(60)72/h12-26,31-37H,27-30H2,1-11H3.

What are the key properties of 12-(4-tert-butylphenyl)-19,19,22,22,44,44,47,47-octamethyl-5-phenyl-38-oxa-9,26-dithia-1,12-diaza-11-boratetradecacyclo[28.20.2.02,10.03,8.011,52.013,29.015,27.016,25.018,23.031,39.032,37.040,51.041,50.043,48]dopentaconta-2(10),3(8),4,6,13(29),14,16,18(23),24,27,30(52),31(39),32,34,36,40(51),41,43(48),49-nonadecaene?

12-(4-tert-butylphenyl)-19,19,22,22,44,44,47,47-octamethyl-5-phenyl-38-oxa-9,26-dithia-1,12-diaza-11-boratetradecacyclo[28.20.2.02,10.03,8.011,52.013,29.015,27.016,25.018,23.031,39.032,37.040,51.041,50.043,48]dopentaconta-2(10),3(8),4,6,13(29),14,16,18(23),24,27,30(52),31(39),32,34,36,40(51),41,43(48),49-nonadecaene has a molecular weight of 1023.23 g/mol, XLogP of 19.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-tert-butylphenyl)-19,19,22,22,44,44,47,47-octamethyl-5-phenyl-38-oxa-9,26-dithia-1,12-diaza-11-boratetradecacyclo[28.20.2.02,10.03,8.011,52.013,29.015,27.016,25.018,23.031,39.032,37.040,51.041,50.043,48]dopentaconta-2(10),3(8),4,6,13(29),14,16,18(23),24,27,30(52),31(39),32,34,36,40(51),41,43(48),49-nonadecaene is sourced from PubChem (CID 174121133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).