47-(4-tert-butylphenyl)-19,19,22,22,28,28,40,40,43,43-decamethyl-5-thia-15,47-diaza-1-boratridecacyclo[24.21.2.02,14.04,12.06,11.015,49.016,25.018,23.027,35.029,34.036,48.037,46.039,44]nonatetraconta-2,4(12),6,8,10,13,16,18(23),24,26(49),27(35),29,31,33,36(48),37,39(44),45-octadecaene

C65H65BN2S — CID 174118699

About 47-(4-tert-butylphenyl)-19,19,22,22,28,28,40,40,43,43-decamethyl-5-thia-15,47-diaza-1-boratridecacyclo[24.21.2.02,14.04,12.06,11.015,49.016,25.018,23.027,35.029,34.036,48.037,46.039,44]nonatetraconta-2,4(12),6,8,10,13,16,18(23),24,26(49),27(35),29,31,33,36(48),37,39(44),45-octadecaene

47-(4-tert-butylphenyl)-19,19,22,22,28,28,40,40,43,43-decamethyl-5-thia-15,47-diaza-1-boratridecacyclo[24.21.2.02,14.04,12.06,11.015,49.016,25.018,23.027,35.029,34.036,48.037,46.039,44]nonatetraconta-2,4(12),6,8,10,13,16,18(23),24,26(49),27(35),29,31,33,36(48),37,39(44),45-octadecaene (PubChem CID 174118699) has the molecular formula C65H65BN2S and a molecular weight of 917.13 g/mol. Its IUPAC name is 47-(4-tert-butylphenyl)-19,19,22,22,28,28,40,40,43,43-decamethyl-5-thia-15,47-diaza-1-boratridecacyclo[24.21.2.02,14.04,12.06,11.015,49.016,25.018,23.027,35.029,34.036,48.037,46.039,44]nonatetraconta-2,4(12),6,8,10,13,16,18(23),24,26(49),27(35),29,31,33,36(48),37,39(44),45-octadecaene.

Molecular Properties

• Compound Name: 47-(4-tert-butylphenyl)-19,19,22,22,28,28,40,40,43,43-decamethyl-5-thia-15,47-diaza-1-boratridecacyclo[24.21.2.02,14.04,12.06,11.015,49.016,25.018,23.027,35.029,34.036,48.037,46.039,44]nonatetraconta-2,4(12),6,8,10,13,16,18(23),24,26(49),27(35),29,31,33,36(48),37,39(44),45-octadecaene
• PubChem CID: 174118699
• Molecular Formula: C65H65BN2S
• Molecular Weight: 917.13 g/mol
• Exact Mass: 916.50
• IUPAC Name: 47-(4-tert-butylphenyl)-19,19,22,22,28,28,40,40,43,43-decamethyl-5-thia-15,47-diaza-1-boratridecacyclo[24.21.2.02,14.04,12.06,11.015,49.016,25.018,23.027,35.029,34.036,48.037,46.039,44]nonatetraconta-2,4(12),6,8,10,13,16,18(23),24,26(49),27(35),29,31,33,36(48),37,39(44),45-octadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5sc6ccccc6c5cc4-n4c5cc6c(cc5c5c7c(c(c3c54)-c3cc4c(cc32)C(C)(C)CCC4(C)C)-c2ccccc2C7(C)C)C(C)(C)CCC6(C)C)cc1
• InChI: InChI=1S/C65H65BN2S/c1-60(2,3)36-22-24-37(25-23-36)68-50-34-47-45(62(6,7)27-29-64(47,10)11)31-42(50)55-54-39-19-14-16-20-43(39)65(12,13)57(54)56-41-30-44-46(63(8,9)28-26-61(44,4)5)33-49(41)67-51-32-40-38-18-15-17-21-52(38)69-53(40)35-48(51)66(68)58(55)59(56)67/h14-25,30-35H,26-29H2,1-13H3
• InChIKey: XUANOBZVATXYEI-UHFFFAOYSA-N
• XLogP: 16.69
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.13
LogP ≤ 5	16.69
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 47-(4-tert-butylphenyl)-19,19,22,22,28,28,40,40,43,43-decamethyl-5-thia-15,47-diaza-1-boratridecacyclo[24.21.2.02,14.04,12.06,11.015,49.016,25.018,23.027,35.029,34.036,48.037,46.039,44]nonatetraconta-2,4(12),6,8,10,13,16,18(23),24,26(49),27(35),29,31,33,36(48),37,39(44),45-octadecaene?

The IUPAC name of 47-(4-tert-butylphenyl)-19,19,22,22,28,28,40,40,43,43-decamethyl-5-thia-15,47-diaza-1-boratridecacyclo[24.21.2.02,14.04,12.06,11.015,49.016,25.018,23.027,35.029,34.036,48.037,46.039,44]nonatetraconta-2,4(12),6,8,10,13,16,18(23),24,26(49),27(35),29,31,33,36(48),37,39(44),45-octadecaene (CID 174118699) is 47-(4-tert-butylphenyl)-19,19,22,22,28,28,40,40,43,43-decamethyl-5-thia-15,47-diaza-1-boratridecacyclo[24.21.2.02,14.04,12.06,11.015,49.016,25.018,23.027,35.029,34.036,48.037,46.039,44]nonatetraconta-2,4(12),6,8,10,13,16,18(23),24,26(49),27(35),29,31,33,36(48),37,39(44),45-octadecaene.

What is the SMILES notation for 47-(4-tert-butylphenyl)-19,19,22,22,28,28,40,40,43,43-decamethyl-5-thia-15,47-diaza-1-boratridecacyclo[24.21.2.02,14.04,12.06,11.015,49.016,25.018,23.027,35.029,34.036,48.037,46.039,44]nonatetraconta-2,4(12),6,8,10,13,16,18(23),24,26(49),27(35),29,31,33,36(48),37,39(44),45-octadecaene?

The canonical SMILES for 47-(4-tert-butylphenyl)-19,19,22,22,28,28,40,40,43,43-decamethyl-5-thia-15,47-diaza-1-boratridecacyclo[24.21.2.02,14.04,12.06,11.015,49.016,25.018,23.027,35.029,34.036,48.037,46.039,44]nonatetraconta-2,4(12),6,8,10,13,16,18(23),24,26(49),27(35),29,31,33,36(48),37,39(44),45-octadecaene is CC(C)(C)c1ccc(N2B3c4cc5sc6ccccc6c5cc4-n4c5cc6c(cc5c5c7c(c(c3c54)-c3cc4c(cc32)C(C)(C)CCC4(C)C)-c2ccccc2C7(C)C)C(C)(C)CCC6(C)C)cc1.

What is the InChIKey of 47-(4-tert-butylphenyl)-19,19,22,22,28,28,40,40,43,43-decamethyl-5-thia-15,47-diaza-1-boratridecacyclo[24.21.2.02,14.04,12.06,11.015,49.016,25.018,23.027,35.029,34.036,48.037,46.039,44]nonatetraconta-2,4(12),6,8,10,13,16,18(23),24,26(49),27(35),29,31,33,36(48),37,39(44),45-octadecaene?

The InChIKey is XUANOBZVATXYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H65BN2S/c1-60(2,3)36-22-24-37(25-23-36)68-50-34-47-45(62(6,7)27-29-64(47,10)11)31-42(50)55-54-39-19-14-16-20-43(39)65(12,13)57(54)56-41-30-44-46(63(8,9)28-26-61(44,4)5)33-49(41)67-51-32-40-38-18-15-17-21-52(38)69-53(40)35-48(51)66(68)58(55)59(56)67/h14-25,30-35H,26-29H2,1-13H3.

What are the key properties of 47-(4-tert-butylphenyl)-19,19,22,22,28,28,40,40,43,43-decamethyl-5-thia-15,47-diaza-1-boratridecacyclo[24.21.2.02,14.04,12.06,11.015,49.016,25.018,23.027,35.029,34.036,48.037,46.039,44]nonatetraconta-2,4(12),6,8,10,13,16,18(23),24,26(49),27(35),29,31,33,36(48),37,39(44),45-octadecaene?

47-(4-tert-butylphenyl)-19,19,22,22,28,28,40,40,43,43-decamethyl-5-thia-15,47-diaza-1-boratridecacyclo[24.21.2.02,14.04,12.06,11.015,49.016,25.018,23.027,35.029,34.036,48.037,46.039,44]nonatetraconta-2,4(12),6,8,10,13,16,18(23),24,26(49),27(35),29,31,33,36(48),37,39(44),45-octadecaene has a molecular weight of 917.13 g/mol, XLogP of 16.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 47-(4-tert-butylphenyl)-19,19,22,22,28,28,40,40,43,43-decamethyl-5-thia-15,47-diaza-1-boratridecacyclo[24.21.2.02,14.04,12.06,11.015,49.016,25.018,23.027,35.029,34.036,48.037,46.039,44]nonatetraconta-2,4(12),6,8,10,13,16,18(23),24,26(49),27(35),29,31,33,36(48),37,39(44),45-octadecaene is sourced from PubChem (CID 174118699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).