40-(4-tert-butylphenyl)-23,23-dimethyl-7,7-diphenyl-29-thia-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.017,22.027,39.028,36.030,35.014,42]dotetraconta-2(42),3,5,8,10,12,15(41),16(24),17,19,21,25,27(39),28(36),30,32,34,37-octadecaene

C62H47BN2S — CID 174128588

About 40-(4-tert-butylphenyl)-23,23-dimethyl-7,7-diphenyl-29-thia-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.017,22.027,39.028,36.030,35.014,42]dotetraconta-2(42),3,5,8,10,12,15(41),16(24),17,19,21,25,27(39),28(36),30,32,34,37-octadecaene

40-(4-tert-butylphenyl)-23,23-dimethyl-7,7-diphenyl-29-thia-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.017,22.027,39.028,36.030,35.014,42]dotetraconta-2(42),3,5,8,10,12,15(41),16(24),17,19,21,25,27(39),28(36),30,32,34,37-octadecaene (PubChem CID 174128588) has the molecular formula C62H47BN2S and a molecular weight of 862.95 g/mol. Its IUPAC name is 40-(4-tert-butylphenyl)-23,23-dimethyl-7,7-diphenyl-29-thia-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.017,22.027,39.028,36.030,35.014,42]dotetraconta-2(42),3,5,8,10,12,15(41),16(24),17,19,21,25,27(39),28(36),30,32,34,37-octadecaene.

Molecular Properties

• Compound Name: 40-(4-tert-butylphenyl)-23,23-dimethyl-7,7-diphenyl-29-thia-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.017,22.027,39.028,36.030,35.014,42]dotetraconta-2(42),3,5,8,10,12,15(41),16(24),17,19,21,25,27(39),28(36),30,32,34,37-octadecaene
• PubChem CID: 174128588
• Molecular Formula: C62H47BN2S
• Molecular Weight: 862.95 g/mol
• Exact Mass: 862.36
• IUPAC Name: 40-(4-tert-butylphenyl)-23,23-dimethyl-7,7-diphenyl-29-thia-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.017,22.027,39.028,36.030,35.014,42]dotetraconta-2(42),3,5,8,10,12,15(41),16(24),17,19,21,25,27(39),28(36),30,32,34,37-octadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cccc5c4N(c4ccccc4C5(c4ccccc4)c4ccccc4)c4c3c(cc3c4-c4ccccc4C3(C)C)-c3c2ccc2c3sc3ccccc32)cc1
• InChI: InChI=1S/C62H47BN2S/c1-60(2,3)38-31-33-41(34-32-38)65-52-36-35-43-42-23-13-17-30-53(42)66-59(43)55(52)45-37-49-54(44-24-12-14-25-46(44)61(49,4)5)58-56(45)63(65)50-28-18-27-48-57(50)64(58)51-29-16-15-26-47(51)62(48,39-19-8-6-9-20-39)40-21-10-7-11-22-40/h6-37H,1-5H3
• InChIKey: YVVIQDDUGZAFIB-UHFFFAOYSA-N
• XLogP: 15.06
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.95
LogP ≤ 5	15.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 40-(4-tert-butylphenyl)-23,23-dimethyl-7,7-diphenyl-29-thia-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.017,22.027,39.028,36.030,35.014,42]dotetraconta-2(42),3,5,8,10,12,15(41),16(24),17,19,21,25,27(39),28(36),30,32,34,37-octadecaene?

The IUPAC name of 40-(4-tert-butylphenyl)-23,23-dimethyl-7,7-diphenyl-29-thia-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.017,22.027,39.028,36.030,35.014,42]dotetraconta-2(42),3,5,8,10,12,15(41),16(24),17,19,21,25,27(39),28(36),30,32,34,37-octadecaene (CID 174128588) is 40-(4-tert-butylphenyl)-23,23-dimethyl-7,7-diphenyl-29-thia-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.017,22.027,39.028,36.030,35.014,42]dotetraconta-2(42),3,5,8,10,12,15(41),16(24),17,19,21,25,27(39),28(36),30,32,34,37-octadecaene.

What is the SMILES notation for 40-(4-tert-butylphenyl)-23,23-dimethyl-7,7-diphenyl-29-thia-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.017,22.027,39.028,36.030,35.014,42]dotetraconta-2(42),3,5,8,10,12,15(41),16(24),17,19,21,25,27(39),28(36),30,32,34,37-octadecaene?

The canonical SMILES for 40-(4-tert-butylphenyl)-23,23-dimethyl-7,7-diphenyl-29-thia-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.017,22.027,39.028,36.030,35.014,42]dotetraconta-2(42),3,5,8,10,12,15(41),16(24),17,19,21,25,27(39),28(36),30,32,34,37-octadecaene is CC(C)(C)c1ccc(N2B3c4cccc5c4N(c4ccccc4C5(c4ccccc4)c4ccccc4)c4c3c(cc3c4-c4ccccc4C3(C)C)-c3c2ccc2c3sc3ccccc32)cc1.

What is the InChIKey of 40-(4-tert-butylphenyl)-23,23-dimethyl-7,7-diphenyl-29-thia-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.017,22.027,39.028,36.030,35.014,42]dotetraconta-2(42),3,5,8,10,12,15(41),16(24),17,19,21,25,27(39),28(36),30,32,34,37-octadecaene?

The InChIKey is YVVIQDDUGZAFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H47BN2S/c1-60(2,3)38-31-33-41(34-32-38)65-52-36-35-43-42-23-13-17-30-53(42)66-59(43)55(52)45-37-49-54(44-24-12-14-25-46(44)61(49,4)5)58-56(45)63(65)50-28-18-27-48-57(50)64(58)51-29-16-15-26-47(51)62(48,39-19-8-6-9-20-39)40-21-10-7-11-22-40/h6-37H,1-5H3.

What are the key properties of 40-(4-tert-butylphenyl)-23,23-dimethyl-7,7-diphenyl-29-thia-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.017,22.027,39.028,36.030,35.014,42]dotetraconta-2(42),3,5,8,10,12,15(41),16(24),17,19,21,25,27(39),28(36),30,32,34,37-octadecaene?

40-(4-tert-butylphenyl)-23,23-dimethyl-7,7-diphenyl-29-thia-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.017,22.027,39.028,36.030,35.014,42]dotetraconta-2(42),3,5,8,10,12,15(41),16(24),17,19,21,25,27(39),28(36),30,32,34,37-octadecaene has a molecular weight of 862.95 g/mol, XLogP of 15.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 40-(4-tert-butylphenyl)-23,23-dimethyl-7,7-diphenyl-29-thia-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.017,22.027,39.028,36.030,35.014,42]dotetraconta-2(42),3,5,8,10,12,15(41),16(24),17,19,21,25,27(39),28(36),30,32,34,37-octadecaene is sourced from PubChem (CID 174128588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).