47-(4-tert-butylphenyl)-11,11,19,19,22,22,40,40,43,43-decamethyl-34-thia-15,47-diaza-1-boratridecacyclo[24.21.2.02,14.04,12.05,10.015,49.016,25.018,23.027,35.028,33.036,48.037,46.039,44]nonatetraconta-2,4(12),5,7,9,13,16,18(23),24,26(49),27(35),28,30,32,36(48),37,39(44),45-octadecaene

C65H65BN2S — CID 174120903

About 47-(4-tert-butylphenyl)-11,11,19,19,22,22,40,40,43,43-decamethyl-34-thia-15,47-diaza-1-boratridecacyclo[24.21.2.02,14.04,12.05,10.015,49.016,25.018,23.027,35.028,33.036,48.037,46.039,44]nonatetraconta-2,4(12),5,7,9,13,16,18(23),24,26(49),27(35),28,30,32,36(48),37,39(44),45-octadecaene

47-(4-tert-butylphenyl)-11,11,19,19,22,22,40,40,43,43-decamethyl-34-thia-15,47-diaza-1-boratridecacyclo[24.21.2.02,14.04,12.05,10.015,49.016,25.018,23.027,35.028,33.036,48.037,46.039,44]nonatetraconta-2,4(12),5,7,9,13,16,18(23),24,26(49),27(35),28,30,32,36(48),37,39(44),45-octadecaene (PubChem CID 174120903) has the molecular formula C65H65BN2S and a molecular weight of 917.13 g/mol. Its IUPAC name is 47-(4-tert-butylphenyl)-11,11,19,19,22,22,40,40,43,43-decamethyl-34-thia-15,47-diaza-1-boratridecacyclo[24.21.2.02,14.04,12.05,10.015,49.016,25.018,23.027,35.028,33.036,48.037,46.039,44]nonatetraconta-2,4(12),5,7,9,13,16,18(23),24,26(49),27(35),28,30,32,36(48),37,39(44),45-octadecaene.

Molecular Properties

• Compound Name: 47-(4-tert-butylphenyl)-11,11,19,19,22,22,40,40,43,43-decamethyl-34-thia-15,47-diaza-1-boratridecacyclo[24.21.2.02,14.04,12.05,10.015,49.016,25.018,23.027,35.028,33.036,48.037,46.039,44]nonatetraconta-2,4(12),5,7,9,13,16,18(23),24,26(49),27(35),28,30,32,36(48),37,39(44),45-octadecaene
• PubChem CID: 174120903
• Molecular Formula: C65H65BN2S
• Molecular Weight: 917.13 g/mol
• Exact Mass: 916.50
• IUPAC Name: 47-(4-tert-butylphenyl)-11,11,19,19,22,22,40,40,43,43-decamethyl-34-thia-15,47-diaza-1-boratridecacyclo[24.21.2.02,14.04,12.05,10.015,49.016,25.018,23.027,35.028,33.036,48.037,46.039,44]nonatetraconta-2,4(12),5,7,9,13,16,18(23),24,26(49),27(35),28,30,32,36(48),37,39(44),45-octadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6cc7c(cc6c6c8c(sc9ccccc98)c(c3c64)-c3cc4c(cc32)C(C)(C)CCC4(C)C)C(C)(C)CCC7(C)C)C(C)(C)c2ccccc2-5)cc1
• InChI: InChI=1S/C65H65BN2S/c1-60(2,3)36-22-24-37(25-23-36)68-51-35-48-46(62(6,7)27-29-64(48,10)11)31-42(51)56-57-58-54(55-39-19-15-17-21-53(39)69-59(55)56)41-30-45-47(63(8,9)28-26-61(45,4)5)34-50(41)67(58)52-33-44-40(32-49(52)66(57)68)38-18-14-16-20-43(38)65(44,12)13/h14-25,30-35H,26-29H2,1-13H3
• InChIKey: NCQHVRBZSKZJEP-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)-11,11,19,19,22,22,40,40,43,43-decamethyl-34-thia-15,47-diaza-1-boratridecacyclo[24.21.2.02,14.04,12.05,10.015,49.016,25.018,23.027,35.028,33.036,48.037,46.039,44]nonatetraconta-2,4(12),5,7,9,13,16,18(23),24,26(49),27(35),28,30,32,36(48),37,39(44),45-octadecaene?

The IUPAC name of 47-(4-tert-butylphenyl)-11,11,19,19,22,22,40,40,43,43-decamethyl-34-thia-15,47-diaza-1-boratridecacyclo[24.21.2.02,14.04,12.05,10.015,49.016,25.018,23.027,35.028,33.036,48.037,46.039,44]nonatetraconta-2,4(12),5,7,9,13,16,18(23),24,26(49),27(35),28,30,32,36(48),37,39(44),45-octadecaene (CID 174120903) is 47-(4-tert-butylphenyl)-11,11,19,19,22,22,40,40,43,43-decamethyl-34-thia-15,47-diaza-1-boratridecacyclo[24.21.2.02,14.04,12.05,10.015,49.016,25.018,23.027,35.028,33.036,48.037,46.039,44]nonatetraconta-2,4(12),5,7,9,13,16,18(23),24,26(49),27(35),28,30,32,36(48),37,39(44),45-octadecaene.

What is the SMILES notation for 47-(4-tert-butylphenyl)-11,11,19,19,22,22,40,40,43,43-decamethyl-34-thia-15,47-diaza-1-boratridecacyclo[24.21.2.02,14.04,12.05,10.015,49.016,25.018,23.027,35.028,33.036,48.037,46.039,44]nonatetraconta-2,4(12),5,7,9,13,16,18(23),24,26(49),27(35),28,30,32,36(48),37,39(44),45-octadecaene?

The canonical SMILES for 47-(4-tert-butylphenyl)-11,11,19,19,22,22,40,40,43,43-decamethyl-34-thia-15,47-diaza-1-boratridecacyclo[24.21.2.02,14.04,12.05,10.015,49.016,25.018,23.027,35.028,33.036,48.037,46.039,44]nonatetraconta-2,4(12),5,7,9,13,16,18(23),24,26(49),27(35),28,30,32,36(48),37,39(44),45-octadecaene is CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6cc7c(cc6c6c8c(sc9ccccc98)c(c3c64)-c3cc4c(cc32)C(C)(C)CCC4(C)C)C(C)(C)CCC7(C)C)C(C)(C)c2ccccc2-5)cc1.

What is the InChIKey of 47-(4-tert-butylphenyl)-11,11,19,19,22,22,40,40,43,43-decamethyl-34-thia-15,47-diaza-1-boratridecacyclo[24.21.2.02,14.04,12.05,10.015,49.016,25.018,23.027,35.028,33.036,48.037,46.039,44]nonatetraconta-2,4(12),5,7,9,13,16,18(23),24,26(49),27(35),28,30,32,36(48),37,39(44),45-octadecaene?

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

What are the key properties of 47-(4-tert-butylphenyl)-11,11,19,19,22,22,40,40,43,43-decamethyl-34-thia-15,47-diaza-1-boratridecacyclo[24.21.2.02,14.04,12.05,10.015,49.016,25.018,23.027,35.028,33.036,48.037,46.039,44]nonatetraconta-2,4(12),5,7,9,13,16,18(23),24,26(49),27(35),28,30,32,36(48),37,39(44),45-octadecaene?

47-(4-tert-butylphenyl)-11,11,19,19,22,22,40,40,43,43-decamethyl-34-thia-15,47-diaza-1-boratridecacyclo[24.21.2.02,14.04,12.05,10.015,49.016,25.018,23.027,35.028,33.036,48.037,46.039,44]nonatetraconta-2,4(12),5,7,9,13,16,18(23),24,26(49),27(35),28,30,32,36(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)-11,11,19,19,22,22,40,40,43,43-decamethyl-34-thia-15,47-diaza-1-boratridecacyclo[24.21.2.02,14.04,12.05,10.015,49.016,25.018,23.027,35.028,33.036,48.037,46.039,44]nonatetraconta-2,4(12),5,7,9,13,16,18(23),24,26(49),27(35),28,30,32,36(48),37,39(44),45-octadecaene is sourced from PubChem (CID 174120903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).