19,34-ditert-butyl-N,N-bis(4-tert-butylphenyl)-27,27-dimethyl-15-thia-1,7-diaza-22-boraundecacyclo[24.11.2.228,31.12,6.17,17.08,16.09,14.023,38.032,37.021,42.022,43]tritetraconta-2,4,6(43),8(16),9,11,13,17(42),18,20,23(38),24,26(39),28,30,32(37),33,35,40-nonadecaen-4-amine

C69H68BN3S — CID 174007379

About 19,34-ditert-butyl-N,N-bis(4-tert-butylphenyl)-27,27-dimethyl-15-thia-1,7-diaza-22-boraundecacyclo[24.11.2.228,31.12,6.17,17.08,16.09,14.023,38.032,37.021,42.022,43]tritetraconta-2,4,6(43),8(16),9,11,13,17(42),18,20,23(38),24,26(39),28,30,32(37),33,35,40-nonadecaen-4-amine

19,34-ditert-butyl-N,N-bis(4-tert-butylphenyl)-27,27-dimethyl-15-thia-1,7-diaza-22-boraundecacyclo[24.11.2.228,31.12,6.17,17.08,16.09,14.023,38.032,37.021,42.022,43]tritetraconta-2,4,6(43),8(16),9,11,13,17(42),18,20,23(38),24,26(39),28,30,32(37),33,35,40-nonadecaen-4-amine (PubChem CID 174007379) has the molecular formula C69H68BN3S and a molecular weight of 982.20 g/mol. Its IUPAC name is 19,34-ditert-butyl-N,N-bis(4-tert-butylphenyl)-27,27-dimethyl-15-thia-1,7-diaza-22-boraundecacyclo[24.11.2.228,31.12,6.17,17.08,16.09,14.023,38.032,37.021,42.022,43]tritetraconta-2,4,6(43),8(16),9,11,13,17(42),18,20,23(38),24,26(39),28,30,32(37),33,35,40-nonadecaen-4-amine.

Molecular Properties

• Compound Name: 19,34-ditert-butyl-N,N-bis(4-tert-butylphenyl)-27,27-dimethyl-15-thia-1,7-diaza-22-boraundecacyclo[24.11.2.228,31.12,6.17,17.08,16.09,14.023,38.032,37.021,42.022,43]tritetraconta-2,4,6(43),8(16),9,11,13,17(42),18,20,23(38),24,26(39),28,30,32(37),33,35,40-nonadecaen-4-amine
• PubChem CID: 174007379
• Molecular Formula: C69H68BN3S
• Molecular Weight: 982.20 g/mol
• Exact Mass: 981.52
• IUPAC Name: 19,34-ditert-butyl-N,N-bis(4-tert-butylphenyl)-27,27-dimethyl-15-thia-1,7-diaza-22-boraundecacyclo[24.11.2.228,31.12,6.17,17.08,16.09,14.023,38.032,37.021,42.022,43]tritetraconta-2,4,6(43),8(16),9,11,13,17(42),18,20,23(38),24,26(39),28,30,32(37),33,35,40-nonadecaen-4-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)-n2c5c(cc(C(C)(C)C)cc5c5sc6ccccc6c52)B4c2ccc4cc2N3c2ccc(C(C)(C)C)cc2-c2ccc(cc2)C4(C)C)cc1
• InChI: InChI=1S/C69H68BN3S/c1-65(2,3)42-23-29-48(30-24-42)71(49-31-25-43(26-32-49)66(4,5)6)50-39-58-61-59(40-50)73-62-53(64-63(73)51-17-15-16-18-60(51)74-64)36-47(68(10,11)12)37-55(62)70(61)54-33-27-46-38-57(54)72(58)56-34-28-45(67(7,8)9)35-52(56)41-19-21-44(22-20-41)69(46,13)14/h15-40H,1-14H3
• InChIKey: SODGMXJVCSNSCT-UHFFFAOYSA-N
• XLogP: 17.58
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.20
LogP ≤ 5	17.58
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 19,34-ditert-butyl-N,N-bis(4-tert-butylphenyl)-27,27-dimethyl-15-thia-1,7-diaza-22-boraundecacyclo[24.11.2.228,31.12,6.17,17.08,16.09,14.023,38.032,37.021,42.022,43]tritetraconta-2,4,6(43),8(16),9,11,13,17(42),18,20,23(38),24,26(39),28,30,32(37),33,35,40-nonadecaen-4-amine?

The IUPAC name of 19,34-ditert-butyl-N,N-bis(4-tert-butylphenyl)-27,27-dimethyl-15-thia-1,7-diaza-22-boraundecacyclo[24.11.2.228,31.12,6.17,17.08,16.09,14.023,38.032,37.021,42.022,43]tritetraconta-2,4,6(43),8(16),9,11,13,17(42),18,20,23(38),24,26(39),28,30,32(37),33,35,40-nonadecaen-4-amine (CID 174007379) is 19,34-ditert-butyl-N,N-bis(4-tert-butylphenyl)-27,27-dimethyl-15-thia-1,7-diaza-22-boraundecacyclo[24.11.2.228,31.12,6.17,17.08,16.09,14.023,38.032,37.021,42.022,43]tritetraconta-2,4,6(43),8(16),9,11,13,17(42),18,20,23(38),24,26(39),28,30,32(37),33,35,40-nonadecaen-4-amine.

What is the SMILES notation for 19,34-ditert-butyl-N,N-bis(4-tert-butylphenyl)-27,27-dimethyl-15-thia-1,7-diaza-22-boraundecacyclo[24.11.2.228,31.12,6.17,17.08,16.09,14.023,38.032,37.021,42.022,43]tritetraconta-2,4,6(43),8(16),9,11,13,17(42),18,20,23(38),24,26(39),28,30,32(37),33,35,40-nonadecaen-4-amine?

The canonical SMILES for 19,34-ditert-butyl-N,N-bis(4-tert-butylphenyl)-27,27-dimethyl-15-thia-1,7-diaza-22-boraundecacyclo[24.11.2.228,31.12,6.17,17.08,16.09,14.023,38.032,37.021,42.022,43]tritetraconta-2,4,6(43),8(16),9,11,13,17(42),18,20,23(38),24,26(39),28,30,32(37),33,35,40-nonadecaen-4-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)-n2c5c(cc(C(C)(C)C)cc5c5sc6ccccc6c52)B4c2ccc4cc2N3c2ccc(C(C)(C)C)cc2-c2ccc(cc2)C4(C)C)cc1.

What is the InChIKey of 19,34-ditert-butyl-N,N-bis(4-tert-butylphenyl)-27,27-dimethyl-15-thia-1,7-diaza-22-boraundecacyclo[24.11.2.228,31.12,6.17,17.08,16.09,14.023,38.032,37.021,42.022,43]tritetraconta-2,4,6(43),8(16),9,11,13,17(42),18,20,23(38),24,26(39),28,30,32(37),33,35,40-nonadecaen-4-amine?

The InChIKey is SODGMXJVCSNSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H68BN3S/c1-65(2,3)42-23-29-48(30-24-42)71(49-31-25-43(26-32-49)66(4,5)6)50-39-58-61-59(40-50)73-62-53(64-63(73)51-17-15-16-18-60(51)74-64)36-47(68(10,11)12)37-55(62)70(61)54-33-27-46-38-57(54)72(58)56-34-28-45(67(7,8)9)35-52(56)41-19-21-44(22-20-41)69(46,13)14/h15-40H,1-14H3.

What are the key properties of 19,34-ditert-butyl-N,N-bis(4-tert-butylphenyl)-27,27-dimethyl-15-thia-1,7-diaza-22-boraundecacyclo[24.11.2.228,31.12,6.17,17.08,16.09,14.023,38.032,37.021,42.022,43]tritetraconta-2,4,6(43),8(16),9,11,13,17(42),18,20,23(38),24,26(39),28,30,32(37),33,35,40-nonadecaen-4-amine?

19,34-ditert-butyl-N,N-bis(4-tert-butylphenyl)-27,27-dimethyl-15-thia-1,7-diaza-22-boraundecacyclo[24.11.2.228,31.12,6.17,17.08,16.09,14.023,38.032,37.021,42.022,43]tritetraconta-2,4,6(43),8(16),9,11,13,17(42),18,20,23(38),24,26(39),28,30,32(37),33,35,40-nonadecaen-4-amine has a molecular weight of 982.20 g/mol, XLogP of 17.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 19,34-ditert-butyl-N,N-bis(4-tert-butylphenyl)-27,27-dimethyl-15-thia-1,7-diaza-22-boraundecacyclo[24.11.2.228,31.12,6.17,17.08,16.09,14.023,38.032,37.021,42.022,43]tritetraconta-2,4,6(43),8(16),9,11,13,17(42),18,20,23(38),24,26(39),28,30,32(37),33,35,40-nonadecaen-4-amine is sourced from PubChem (CID 174007379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).