12-(4-tert-butylphenyl)-16,16,20,20,23,23,44,44,47,47-decamethyl-5-phenyl-9-oxa-38-thia-1,12-diaza-11-boratetradecacyclo[28.20.2.02,10.03,8.011,52.013,29.015,27.017,26.019,24.031,39.032,37.040,51.041,50.043,48]dopentaconta-2(10),3(8),4,6,13(29),14,17,19(24),25,27,30(52),31(39),32,34,36,40(51),41,43(48),49-nonadecaene

C73H69BN2OS — CID 174121501

About 12-(4-tert-butylphenyl)-16,16,20,20,23,23,44,44,47,47-decamethyl-5-phenyl-9-oxa-38-thia-1,12-diaza-11-boratetradecacyclo[28.20.2.02,10.03,8.011,52.013,29.015,27.017,26.019,24.031,39.032,37.040,51.041,50.043,48]dopentaconta-2(10),3(8),4,6,13(29),14,17,19(24),25,27,30(52),31(39),32,34,36,40(51),41,43(48),49-nonadecaene

12-(4-tert-butylphenyl)-16,16,20,20,23,23,44,44,47,47-decamethyl-5-phenyl-9-oxa-38-thia-1,12-diaza-11-boratetradecacyclo[28.20.2.02,10.03,8.011,52.013,29.015,27.017,26.019,24.031,39.032,37.040,51.041,50.043,48]dopentaconta-2(10),3(8),4,6,13(29),14,17,19(24),25,27,30(52),31(39),32,34,36,40(51),41,43(48),49-nonadecaene (PubChem CID 174121501) has the molecular formula C73H69BN2OS and a molecular weight of 1033.25 g/mol. Its IUPAC name is 12-(4-tert-butylphenyl)-16,16,20,20,23,23,44,44,47,47-decamethyl-5-phenyl-9-oxa-38-thia-1,12-diaza-11-boratetradecacyclo[28.20.2.02,10.03,8.011,52.013,29.015,27.017,26.019,24.031,39.032,37.040,51.041,50.043,48]dopentaconta-2(10),3(8),4,6,13(29),14,17,19(24),25,27,30(52),31(39),32,34,36,40(51),41,43(48),49-nonadecaene.

Molecular Properties

• Compound Name: 12-(4-tert-butylphenyl)-16,16,20,20,23,23,44,44,47,47-decamethyl-5-phenyl-9-oxa-38-thia-1,12-diaza-11-boratetradecacyclo[28.20.2.02,10.03,8.011,52.013,29.015,27.017,26.019,24.031,39.032,37.040,51.041,50.043,48]dopentaconta-2(10),3(8),4,6,13(29),14,17,19(24),25,27,30(52),31(39),32,34,36,40(51),41,43(48),49-nonadecaene
• PubChem CID: 174121501
• Molecular Formula: C73H69BN2OS
• Molecular Weight: 1033.25 g/mol
• Exact Mass: 1032.52
• IUPAC Name: 12-(4-tert-butylphenyl)-16,16,20,20,23,23,44,44,47,47-decamethyl-5-phenyl-9-oxa-38-thia-1,12-diaza-11-boratetradecacyclo[28.20.2.02,10.03,8.011,52.013,29.015,27.017,26.019,24.031,39.032,37.040,51.041,50.043,48]dopentaconta-2(10),3(8),4,6,13(29),14,17,19(24),25,27,30(52),31(39),32,34,36,40(51),41,43(48),49-nonadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4oc5ccc(-c6ccccc6)cc5c4-n4c5cc6c(cc5c5c7sc8ccccc8c7c(c3c54)-c3cc4c(cc32)C(C)(C)c2cc3c(cc2-4)C(C)(C)CCC3(C)C)C(C)(C)CCC6(C)C)cc1
• InChI: InChI=1S/C73H69BN2OS/c1-68(2,3)42-24-26-43(27-25-42)76-57-38-51-45(46-35-52-54(37-50(46)73(51,12)13)71(8,9)31-29-69(52,4)5)34-47(57)60-61-44-21-17-18-22-59(44)78-66(61)62-48-36-53-55(72(10,11)32-30-70(53,6)7)39-56(48)75-64-49-33-41(40-19-15-14-16-20-40)23-28-58(49)77-67(64)74(76)63(60)65(62)75/h14-28,33-39H,29-32H2,1-13H3
• InChIKey: WMBFDJCCMDMGNC-UHFFFAOYSA-N
• XLogP: 19.10
• TPSA: 21.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1033.25
LogP ≤ 5	19.10
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 12-(4-tert-butylphenyl)-16,16,20,20,23,23,44,44,47,47-decamethyl-5-phenyl-9-oxa-38-thia-1,12-diaza-11-boratetradecacyclo[28.20.2.02,10.03,8.011,52.013,29.015,27.017,26.019,24.031,39.032,37.040,51.041,50.043,48]dopentaconta-2(10),3(8),4,6,13(29),14,17,19(24),25,27,30(52),31(39),32,34,36,40(51),41,43(48),49-nonadecaene?

The IUPAC name of 12-(4-tert-butylphenyl)-16,16,20,20,23,23,44,44,47,47-decamethyl-5-phenyl-9-oxa-38-thia-1,12-diaza-11-boratetradecacyclo[28.20.2.02,10.03,8.011,52.013,29.015,27.017,26.019,24.031,39.032,37.040,51.041,50.043,48]dopentaconta-2(10),3(8),4,6,13(29),14,17,19(24),25,27,30(52),31(39),32,34,36,40(51),41,43(48),49-nonadecaene (CID 174121501) is 12-(4-tert-butylphenyl)-16,16,20,20,23,23,44,44,47,47-decamethyl-5-phenyl-9-oxa-38-thia-1,12-diaza-11-boratetradecacyclo[28.20.2.02,10.03,8.011,52.013,29.015,27.017,26.019,24.031,39.032,37.040,51.041,50.043,48]dopentaconta-2(10),3(8),4,6,13(29),14,17,19(24),25,27,30(52),31(39),32,34,36,40(51),41,43(48),49-nonadecaene.

What is the SMILES notation for 12-(4-tert-butylphenyl)-16,16,20,20,23,23,44,44,47,47-decamethyl-5-phenyl-9-oxa-38-thia-1,12-diaza-11-boratetradecacyclo[28.20.2.02,10.03,8.011,52.013,29.015,27.017,26.019,24.031,39.032,37.040,51.041,50.043,48]dopentaconta-2(10),3(8),4,6,13(29),14,17,19(24),25,27,30(52),31(39),32,34,36,40(51),41,43(48),49-nonadecaene?

The canonical SMILES for 12-(4-tert-butylphenyl)-16,16,20,20,23,23,44,44,47,47-decamethyl-5-phenyl-9-oxa-38-thia-1,12-diaza-11-boratetradecacyclo[28.20.2.02,10.03,8.011,52.013,29.015,27.017,26.019,24.031,39.032,37.040,51.041,50.043,48]dopentaconta-2(10),3(8),4,6,13(29),14,17,19(24),25,27,30(52),31(39),32,34,36,40(51),41,43(48),49-nonadecaene is CC(C)(C)c1ccc(N2B3c4oc5ccc(-c6ccccc6)cc5c4-n4c5cc6c(cc5c5c7sc8ccccc8c7c(c3c54)-c3cc4c(cc32)C(C)(C)c2cc3c(cc2-4)C(C)(C)CCC3(C)C)C(C)(C)CCC6(C)C)cc1.

What is the InChIKey of 12-(4-tert-butylphenyl)-16,16,20,20,23,23,44,44,47,47-decamethyl-5-phenyl-9-oxa-38-thia-1,12-diaza-11-boratetradecacyclo[28.20.2.02,10.03,8.011,52.013,29.015,27.017,26.019,24.031,39.032,37.040,51.041,50.043,48]dopentaconta-2(10),3(8),4,6,13(29),14,17,19(24),25,27,30(52),31(39),32,34,36,40(51),41,43(48),49-nonadecaene?

The InChIKey is WMBFDJCCMDMGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H69BN2OS/c1-68(2,3)42-24-26-43(27-25-42)76-57-38-51-45(46-35-52-54(37-50(46)73(51,12)13)71(8,9)31-29-69(52,4)5)34-47(57)60-61-44-21-17-18-22-59(44)78-66(61)62-48-36-53-55(72(10,11)32-30-70(53,6)7)39-56(48)75-64-49-33-41(40-19-15-14-16-20-40)23-28-58(49)77-67(64)74(76)63(60)65(62)75/h14-28,33-39H,29-32H2,1-13H3.

What are the key properties of 12-(4-tert-butylphenyl)-16,16,20,20,23,23,44,44,47,47-decamethyl-5-phenyl-9-oxa-38-thia-1,12-diaza-11-boratetradecacyclo[28.20.2.02,10.03,8.011,52.013,29.015,27.017,26.019,24.031,39.032,37.040,51.041,50.043,48]dopentaconta-2(10),3(8),4,6,13(29),14,17,19(24),25,27,30(52),31(39),32,34,36,40(51),41,43(48),49-nonadecaene?

12-(4-tert-butylphenyl)-16,16,20,20,23,23,44,44,47,47-decamethyl-5-phenyl-9-oxa-38-thia-1,12-diaza-11-boratetradecacyclo[28.20.2.02,10.03,8.011,52.013,29.015,27.017,26.019,24.031,39.032,37.040,51.041,50.043,48]dopentaconta-2(10),3(8),4,6,13(29),14,17,19(24),25,27,30(52),31(39),32,34,36,40(51),41,43(48),49-nonadecaene has a molecular weight of 1033.25 g/mol, XLogP of 19.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-tert-butylphenyl)-16,16,20,20,23,23,44,44,47,47-decamethyl-5-phenyl-9-oxa-38-thia-1,12-diaza-11-boratetradecacyclo[28.20.2.02,10.03,8.011,52.013,29.015,27.017,26.019,24.031,39.032,37.040,51.041,50.043,48]dopentaconta-2(10),3(8),4,6,13(29),14,17,19(24),25,27,30(52),31(39),32,34,36,40(51),41,43(48),49-nonadecaene is sourced from PubChem (CID 174121501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).