34-tert-butyl-19-(4-tert-butylphenyl)-8,8,11,11,39,39-hexamethyl-25-phenyl-26-thia-19,24,30-triaza-20-boratridecacyclo[28.16.2.02,18.04,16.05,14.07,12.020,47.021,29.023,27.031,36.037,48.038,46.040,45]octatetraconta-1(47),2(18),3,5,7(12),13,16,21,23(27),24,28,31(36),32,34,37(48),38(46),40,42,44-nonadecaene

C69H64BN3S — CID 174118551

About 34-tert-butyl-19-(4-tert-butylphenyl)-8,8,11,11,39,39-hexamethyl-25-phenyl-26-thia-19,24,30-triaza-20-boratridecacyclo[28.16.2.02,18.04,16.05,14.07,12.020,47.021,29.023,27.031,36.037,48.038,46.040,45]octatetraconta-1(47),2(18),3,5,7(12),13,16,21,23(27),24,28,31(36),32,34,37(48),38(46),40,42,44-nonadecaene

34-tert-butyl-19-(4-tert-butylphenyl)-8,8,11,11,39,39-hexamethyl-25-phenyl-26-thia-19,24,30-triaza-20-boratridecacyclo[28.16.2.02,18.04,16.05,14.07,12.020,47.021,29.023,27.031,36.037,48.038,46.040,45]octatetraconta-1(47),2(18),3,5,7(12),13,16,21,23(27),24,28,31(36),32,34,37(48),38(46),40,42,44-nonadecaene (PubChem CID 174118551) has the molecular formula C69H64BN3S and a molecular weight of 978.17 g/mol. Its IUPAC name is 34-tert-butyl-19-(4-tert-butylphenyl)-8,8,11,11,39,39-hexamethyl-25-phenyl-26-thia-19,24,30-triaza-20-boratridecacyclo[28.16.2.02,18.04,16.05,14.07,12.020,47.021,29.023,27.031,36.037,48.038,46.040,45]octatetraconta-1(47),2(18),3,5,7(12),13,16,21,23(27),24,28,31(36),32,34,37(48),38(46),40,42,44-nonadecaene.

Molecular Properties

• Compound Name: 34-tert-butyl-19-(4-tert-butylphenyl)-8,8,11,11,39,39-hexamethyl-25-phenyl-26-thia-19,24,30-triaza-20-boratridecacyclo[28.16.2.02,18.04,16.05,14.07,12.020,47.021,29.023,27.031,36.037,48.038,46.040,45]octatetraconta-1(47),2(18),3,5,7(12),13,16,21,23(27),24,28,31(36),32,34,37(48),38(46),40,42,44-nonadecaene
• PubChem CID: 174118551
• Molecular Formula: C69H64BN3S
• Molecular Weight: 978.17 g/mol
• Exact Mass: 977.49
• IUPAC Name: 34-tert-butyl-19-(4-tert-butylphenyl)-8,8,11,11,39,39-hexamethyl-25-phenyl-26-thia-19,24,30-triaza-20-boratridecacyclo[28.16.2.02,18.04,16.05,14.07,12.020,47.021,29.023,27.031,36.037,48.038,46.040,45]octatetraconta-1(47),2(18),3,5,7(12),13,16,21,23(27),24,28,31(36),32,34,37(48),38(46),40,42,44-nonadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5nc(-c6ccccc6)sc5cc4-n4c5ccc(C(C)(C)C)cc5c5c6c(c(c3c54)-c3cc4c(cc32)Cc2cc3c(cc2-4)C(C)(C)CCC3(C)C)-c2ccccc2C6(C)C)cc1
• InChI: InChI=1S/C69H64BN3S/c1-65(2,3)41-22-25-43(26-23-41)73-55-32-40-30-39-31-50-51(68(9,10)29-28-67(50,7)8)35-46(39)45(40)34-48(55)59-58-44-20-16-17-21-49(44)69(11,12)61(58)60-47-33-42(66(4,5)6)24-27-54(47)72-56-37-57-53(36-52(56)70(73)62(59)63(60)72)71-64(74-57)38-18-14-13-15-19-38/h13-27,31-37H,28-30H2,1-12H3
• InChIKey: LKNQVVVKWSKWSY-UHFFFAOYSA-N
• XLogP: 17.12
• TPSA: 21.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.17
LogP ≤ 5	17.12
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 34-tert-butyl-19-(4-tert-butylphenyl)-8,8,11,11,39,39-hexamethyl-25-phenyl-26-thia-19,24,30-triaza-20-boratridecacyclo[28.16.2.02,18.04,16.05,14.07,12.020,47.021,29.023,27.031,36.037,48.038,46.040,45]octatetraconta-1(47),2(18),3,5,7(12),13,16,21,23(27),24,28,31(36),32,34,37(48),38(46),40,42,44-nonadecaene?

The IUPAC name of 34-tert-butyl-19-(4-tert-butylphenyl)-8,8,11,11,39,39-hexamethyl-25-phenyl-26-thia-19,24,30-triaza-20-boratridecacyclo[28.16.2.02,18.04,16.05,14.07,12.020,47.021,29.023,27.031,36.037,48.038,46.040,45]octatetraconta-1(47),2(18),3,5,7(12),13,16,21,23(27),24,28,31(36),32,34,37(48),38(46),40,42,44-nonadecaene (CID 174118551) is 34-tert-butyl-19-(4-tert-butylphenyl)-8,8,11,11,39,39-hexamethyl-25-phenyl-26-thia-19,24,30-triaza-20-boratridecacyclo[28.16.2.02,18.04,16.05,14.07,12.020,47.021,29.023,27.031,36.037,48.038,46.040,45]octatetraconta-1(47),2(18),3,5,7(12),13,16,21,23(27),24,28,31(36),32,34,37(48),38(46),40,42,44-nonadecaene.

What is the SMILES notation for 34-tert-butyl-19-(4-tert-butylphenyl)-8,8,11,11,39,39-hexamethyl-25-phenyl-26-thia-19,24,30-triaza-20-boratridecacyclo[28.16.2.02,18.04,16.05,14.07,12.020,47.021,29.023,27.031,36.037,48.038,46.040,45]octatetraconta-1(47),2(18),3,5,7(12),13,16,21,23(27),24,28,31(36),32,34,37(48),38(46),40,42,44-nonadecaene?

The canonical SMILES for 34-tert-butyl-19-(4-tert-butylphenyl)-8,8,11,11,39,39-hexamethyl-25-phenyl-26-thia-19,24,30-triaza-20-boratridecacyclo[28.16.2.02,18.04,16.05,14.07,12.020,47.021,29.023,27.031,36.037,48.038,46.040,45]octatetraconta-1(47),2(18),3,5,7(12),13,16,21,23(27),24,28,31(36),32,34,37(48),38(46),40,42,44-nonadecaene is CC(C)(C)c1ccc(N2B3c4cc5nc(-c6ccccc6)sc5cc4-n4c5ccc(C(C)(C)C)cc5c5c6c(c(c3c54)-c3cc4c(cc32)Cc2cc3c(cc2-4)C(C)(C)CCC3(C)C)-c2ccccc2C6(C)C)cc1.

What is the InChIKey of 34-tert-butyl-19-(4-tert-butylphenyl)-8,8,11,11,39,39-hexamethyl-25-phenyl-26-thia-19,24,30-triaza-20-boratridecacyclo[28.16.2.02,18.04,16.05,14.07,12.020,47.021,29.023,27.031,36.037,48.038,46.040,45]octatetraconta-1(47),2(18),3,5,7(12),13,16,21,23(27),24,28,31(36),32,34,37(48),38(46),40,42,44-nonadecaene?

The InChIKey is LKNQVVVKWSKWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H64BN3S/c1-65(2,3)41-22-25-43(26-23-41)73-55-32-40-30-39-31-50-51(68(9,10)29-28-67(50,7)8)35-46(39)45(40)34-48(55)59-58-44-20-16-17-21-49(44)69(11,12)61(58)60-47-33-42(66(4,5)6)24-27-54(47)72-56-37-57-53(36-52(56)70(73)62(59)63(60)72)71-64(74-57)38-18-14-13-15-19-38/h13-27,31-37H,28-30H2,1-12H3.

What are the key properties of 34-tert-butyl-19-(4-tert-butylphenyl)-8,8,11,11,39,39-hexamethyl-25-phenyl-26-thia-19,24,30-triaza-20-boratridecacyclo[28.16.2.02,18.04,16.05,14.07,12.020,47.021,29.023,27.031,36.037,48.038,46.040,45]octatetraconta-1(47),2(18),3,5,7(12),13,16,21,23(27),24,28,31(36),32,34,37(48),38(46),40,42,44-nonadecaene?

34-tert-butyl-19-(4-tert-butylphenyl)-8,8,11,11,39,39-hexamethyl-25-phenyl-26-thia-19,24,30-triaza-20-boratridecacyclo[28.16.2.02,18.04,16.05,14.07,12.020,47.021,29.023,27.031,36.037,48.038,46.040,45]octatetraconta-1(47),2(18),3,5,7(12),13,16,21,23(27),24,28,31(36),32,34,37(48),38(46),40,42,44-nonadecaene has a molecular weight of 978.17 g/mol, XLogP of 17.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 34-tert-butyl-19-(4-tert-butylphenyl)-8,8,11,11,39,39-hexamethyl-25-phenyl-26-thia-19,24,30-triaza-20-boratridecacyclo[28.16.2.02,18.04,16.05,14.07,12.020,47.021,29.023,27.031,36.037,48.038,46.040,45]octatetraconta-1(47),2(18),3,5,7(12),13,16,21,23(27),24,28,31(36),32,34,37(48),38(46),40,42,44-nonadecaene is sourced from PubChem (CID 174118551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).