6,11-ditert-butyl-26-(4-tert-butyl-2-phenylphenyl)-23,23,31,31,34,34-hexamethyl-38-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.017,22.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(40),27(39),28,30(35),36-hexadecaene

C67H69BN2S — CID 174130133

About 6,11-ditert-butyl-26-(4-tert-butyl-2-phenylphenyl)-23,23,31,31,34,34-hexamethyl-38-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.017,22.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(40),27(39),28,30(35),36-hexadecaene

6,11-ditert-butyl-26-(4-tert-butyl-2-phenylphenyl)-23,23,31,31,34,34-hexamethyl-38-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.017,22.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(40),27(39),28,30(35),36-hexadecaene (PubChem CID 174130133) has the molecular formula C67H69BN2S and a molecular weight of 945.18 g/mol. Its IUPAC name is 6,11-ditert-butyl-26-(4-tert-butyl-2-phenylphenyl)-23,23,31,31,34,34-hexamethyl-38-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.017,22.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(40),27(39),28,30(35),36-hexadecaene.

Molecular Properties

• Compound Name: 6,11-ditert-butyl-26-(4-tert-butyl-2-phenylphenyl)-23,23,31,31,34,34-hexamethyl-38-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.017,22.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(40),27(39),28,30(35),36-hexadecaene
• PubChem CID: 174130133
• Molecular Formula: C67H69BN2S
• Molecular Weight: 945.18 g/mol
• Exact Mass: 944.53
• IUPAC Name: 6,11-ditert-butyl-26-(4-tert-butyl-2-phenylphenyl)-23,23,31,31,34,34-hexamethyl-38-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.017,22.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(40),27(39),28,30(35),36-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2c3c4c(cc5c3C(C)(C)c3ccccc3-5)-c3cc(C(C)(C)C)cc5c6cc(C(C)(C)C)ccc6n(c35)B4c3sc4cc5c(cc4c32)C(C)(C)CCC5(C)C)c(-c2ccccc2)c1
• InChI: InChI=1S/C67H69BN2S/c1-62(2,3)39-25-27-53(43(31-39)38-21-17-16-18-22-38)69-59-49-36-51-52(66(12,13)30-29-65(51,10)11)37-55(49)71-61(59)68-57-46(35-45-42-23-19-20-24-50(42)67(14,15)56(45)60(57)69)48-34-41(64(7,8)9)33-47-44-32-40(63(4,5)6)26-28-54(44)70(68)58(47)48/h16-28,31-37H,29-30H2,1-15H3
• InChIKey: HMYGDLKYCBDLBY-UHFFFAOYSA-N
• XLogP: 17.64
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.18
LogP ≤ 5	17.64
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 6,11-ditert-butyl-26-(4-tert-butyl-2-phenylphenyl)-23,23,31,31,34,34-hexamethyl-38-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.017,22.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(40),27(39),28,30(35),36-hexadecaene?

The IUPAC name of 6,11-ditert-butyl-26-(4-tert-butyl-2-phenylphenyl)-23,23,31,31,34,34-hexamethyl-38-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.017,22.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(40),27(39),28,30(35),36-hexadecaene (CID 174130133) is 6,11-ditert-butyl-26-(4-tert-butyl-2-phenylphenyl)-23,23,31,31,34,34-hexamethyl-38-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.017,22.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(40),27(39),28,30(35),36-hexadecaene.

What is the SMILES notation for 6,11-ditert-butyl-26-(4-tert-butyl-2-phenylphenyl)-23,23,31,31,34,34-hexamethyl-38-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.017,22.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(40),27(39),28,30(35),36-hexadecaene?

The canonical SMILES for 6,11-ditert-butyl-26-(4-tert-butyl-2-phenylphenyl)-23,23,31,31,34,34-hexamethyl-38-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.017,22.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(40),27(39),28,30(35),36-hexadecaene is CC(C)(C)c1ccc(N2c3c4c(cc5c3C(C)(C)c3ccccc3-5)-c3cc(C(C)(C)C)cc5c6cc(C(C)(C)C)ccc6n(c35)B4c3sc4cc5c(cc4c32)C(C)(C)CCC5(C)C)c(-c2ccccc2)c1.

What is the InChIKey of 6,11-ditert-butyl-26-(4-tert-butyl-2-phenylphenyl)-23,23,31,31,34,34-hexamethyl-38-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.017,22.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(40),27(39),28,30(35),36-hexadecaene?

The InChIKey is HMYGDLKYCBDLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H69BN2S/c1-62(2,3)39-25-27-53(43(31-39)38-21-17-16-18-22-38)69-59-49-36-51-52(66(12,13)30-29-65(51,10)11)37-55(49)71-61(59)68-57-46(35-45-42-23-19-20-24-50(42)67(14,15)56(45)60(57)69)48-34-41(64(7,8)9)33-47-44-32-40(63(4,5)6)26-28-54(44)70(68)58(47)48/h16-28,31-37H,29-30H2,1-15H3.

What are the key properties of 6,11-ditert-butyl-26-(4-tert-butyl-2-phenylphenyl)-23,23,31,31,34,34-hexamethyl-38-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.017,22.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(40),27(39),28,30(35),36-hexadecaene?

6,11-ditert-butyl-26-(4-tert-butyl-2-phenylphenyl)-23,23,31,31,34,34-hexamethyl-38-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.017,22.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(40),27(39),28,30(35),36-hexadecaene has a molecular weight of 945.18 g/mol, XLogP of 17.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6,11-ditert-butyl-26-(4-tert-butyl-2-phenylphenyl)-23,23,31,31,34,34-hexamethyl-38-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.017,22.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(40),27(39),28,30(35),36-hexadecaene is sourced from PubChem (CID 174130133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).