15,21,25,31-tetrakis(4-tert-butylphenyl)-39,39-dimethyl-7-thia-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene

C77H74B2N4S — CID 162423773

About 15,21,25,31-tetrakis(4-tert-butylphenyl)-39,39-dimethyl-7-thia-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene

15,21,25,31-tetrakis(4-tert-butylphenyl)-39,39-dimethyl-7-thia-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene (PubChem CID 162423773) has the molecular formula C77H74B2N4S and a molecular weight of 1109.16 g/mol. Its IUPAC name is 15,21,25,31-tetrakis(4-tert-butylphenyl)-39,39-dimethyl-7-thia-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene.

Molecular Properties

• Compound Name: 15,21,25,31-tetrakis(4-tert-butylphenyl)-39,39-dimethyl-7-thia-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene
• PubChem CID: 162423773
• Molecular Formula: C77H74B2N4S
• Molecular Weight: 1109.16 g/mol
• Exact Mass: 1108.58
• IUPAC Name: 15,21,25,31-tetrakis(4-tert-butylphenyl)-39,39-dimethyl-7-thia-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene
• SMILES: CC(C)(C)c1ccc(N2C3=C(B4c5cc6c(cc5N(c5ccc(C(C)(C)C)cc5)c5cccc2c54)N(c2ccc(C(C)(C)C)cc2)c2cccc4c2B6c2sc5ccccc5c2N4c2ccc(C(C)(C)C)cc2)C(C)(C)c2ccccc23)cc1
• InChI: InChI=1S/C77H74B2N4S/c1-73(2,3)47-29-37-51(38-30-47)80-60-24-19-26-62-67(60)78(71-69(55-21-15-17-23-57(55)77(71,13)14)82(62)53-41-33-49(34-42-53)75(7,8)9)58-45-59-65(46-64(58)80)81(52-39-31-48(32-40-52)74(4,5)6)61-25-20-27-63-68(61)79(59)72-70(56-22-16-18-28-66(56)84-72)83(63)54-43-35-50(36-44-54)76(10,11)12/h15-46H,1-14H3
• InChIKey: QTJAAVQSVYDUCV-UHFFFAOYSA-N
• XLogP: 17.96
• TPSA: 12.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1109.16
LogP ≤ 5	17.96
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 15,21,25,31-tetrakis(4-tert-butylphenyl)-39,39-dimethyl-7-thia-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene?

The IUPAC name of 15,21,25,31-tetrakis(4-tert-butylphenyl)-39,39-dimethyl-7-thia-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene (CID 162423773) is 15,21,25,31-tetrakis(4-tert-butylphenyl)-39,39-dimethyl-7-thia-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene.

What is the SMILES notation for 15,21,25,31-tetrakis(4-tert-butylphenyl)-39,39-dimethyl-7-thia-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene?

The canonical SMILES for 15,21,25,31-tetrakis(4-tert-butylphenyl)-39,39-dimethyl-7-thia-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene is CC(C)(C)c1ccc(N2C3=C(B4c5cc6c(cc5N(c5ccc(C(C)(C)C)cc5)c5cccc2c54)N(c2ccc(C(C)(C)C)cc2)c2cccc4c2B6c2sc5ccccc5c2N4c2ccc(C(C)(C)C)cc2)C(C)(C)c2ccccc23)cc1.

What is the InChIKey of 15,21,25,31-tetrakis(4-tert-butylphenyl)-39,39-dimethyl-7-thia-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene?

The InChIKey is QTJAAVQSVYDUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H74B2N4S/c1-73(2,3)47-29-37-51(38-30-47)80-60-24-19-26-62-67(60)78(71-69(55-21-15-17-23-57(55)77(71,13)14)82(62)53-41-33-49(34-42-53)75(7,8)9)58-45-59-65(46-64(58)80)81(52-39-31-48(32-40-52)74(4,5)6)61-25-20-27-63-68(61)79(59)72-70(56-22-16-18-28-66(56)84-72)83(63)54-43-35-50(36-44-54)76(10,11)12/h15-46H,1-14H3.

What are the key properties of 15,21,25,31-tetrakis(4-tert-butylphenyl)-39,39-dimethyl-7-thia-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene?

15,21,25,31-tetrakis(4-tert-butylphenyl)-39,39-dimethyl-7-thia-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene has a molecular weight of 1109.16 g/mol, XLogP of 17.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15,21,25,31-tetrakis(4-tert-butylphenyl)-39,39-dimethyl-7-thia-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene is sourced from PubChem (CID 162423773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).