6,38-ditert-butyl-11,31-bis(4-tert-butylphenyl)-12,17,25,30,35,35-hexamethyl-2,11,31-triaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(39),3(8),4,6,9(41),10(18),19,22,24(32),33,36(40),37-dodecaene

C71H86BN3 — CID 170544125

About 6,38-ditert-butyl-11,31-bis(4-tert-butylphenyl)-12,17,25,30,35,35-hexamethyl-2,11,31-triaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(39),3(8),4,6,9(41),10(18),19,22,24(32),33,36(40),37-dodecaene

6,38-ditert-butyl-11,31-bis(4-tert-butylphenyl)-12,17,25,30,35,35-hexamethyl-2,11,31-triaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(39),3(8),4,6,9(41),10(18),19,22,24(32),33,36(40),37-dodecaene (PubChem CID 170544125) has the molecular formula C71H86BN3 and a molecular weight of 992.30 g/mol. Its IUPAC name is 6,38-ditert-butyl-11,31-bis(4-tert-butylphenyl)-12,17,25,30,35,35-hexamethyl-2,11,31-triaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(39),3(8),4,6,9(41),10(18),19,22,24(32),33,36(40),37-dodecaene.

Molecular Properties

• Compound Name: 6,38-ditert-butyl-11,31-bis(4-tert-butylphenyl)-12,17,25,30,35,35-hexamethyl-2,11,31-triaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(39),3(8),4,6,9(41),10(18),19,22,24(32),33,36(40),37-dodecaene
• PubChem CID: 170544125
• Molecular Formula: C71H86BN3
• Molecular Weight: 992.30 g/mol
• Exact Mass: 991.69
• IUPAC Name: 6,38-ditert-butyl-11,31-bis(4-tert-butylphenyl)-12,17,25,30,35,35-hexamethyl-2,11,31-triaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(39),3(8),4,6,9(41),10(18),19,22,24(32),33,36(40),37-dodecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3C3(C)CCCCC23C)B2c3c(cc(C(C)(C)C)cc3C4(C)C)-n3c4ccc(C(C)(C)C)cc4c4c5c(cc2c43)C2(C)CCCCC2(C)N5c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C71H86BN3/c1-63(2,3)43-23-28-47(29-24-43)74-57-42-50-54(40-51(57)68(15)33-19-21-35-70(68,74)17)72-55-41-53-61(75(71(18)36-22-20-34-69(53,71)16)48-30-25-44(26-31-48)64(4,5)6)59-49-37-45(65(7,8)9)27-32-56(49)73(62(55)59)58-39-46(66(10,11)12)38-52(60(58)72)67(50,13)14/h23-32,37-42H,19-22,33-36H2,1-18H3
• InChIKey: KORMGQAZCHZAAY-UHFFFAOYSA-N
• XLogP: 16.93
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	992.30
LogP ≤ 5	16.93
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 6,38-ditert-butyl-11,31-bis(4-tert-butylphenyl)-12,17,25,30,35,35-hexamethyl-2,11,31-triaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(39),3(8),4,6,9(41),10(18),19,22,24(32),33,36(40),37-dodecaene?

The IUPAC name of 6,38-ditert-butyl-11,31-bis(4-tert-butylphenyl)-12,17,25,30,35,35-hexamethyl-2,11,31-triaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(39),3(8),4,6,9(41),10(18),19,22,24(32),33,36(40),37-dodecaene (CID 170544125) is 6,38-ditert-butyl-11,31-bis(4-tert-butylphenyl)-12,17,25,30,35,35-hexamethyl-2,11,31-triaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(39),3(8),4,6,9(41),10(18),19,22,24(32),33,36(40),37-dodecaene.

What is the SMILES notation for 6,38-ditert-butyl-11,31-bis(4-tert-butylphenyl)-12,17,25,30,35,35-hexamethyl-2,11,31-triaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(39),3(8),4,6,9(41),10(18),19,22,24(32),33,36(40),37-dodecaene?

The canonical SMILES for 6,38-ditert-butyl-11,31-bis(4-tert-butylphenyl)-12,17,25,30,35,35-hexamethyl-2,11,31-triaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(39),3(8),4,6,9(41),10(18),19,22,24(32),33,36(40),37-dodecaene is CC(C)(C)c1ccc(N2c3cc4c(cc3C3(C)CCCCC23C)B2c3c(cc(C(C)(C)C)cc3C4(C)C)-n3c4ccc(C(C)(C)C)cc4c4c5c(cc2c43)C2(C)CCCCC2(C)N5c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 6,38-ditert-butyl-11,31-bis(4-tert-butylphenyl)-12,17,25,30,35,35-hexamethyl-2,11,31-triaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(39),3(8),4,6,9(41),10(18),19,22,24(32),33,36(40),37-dodecaene?

The InChIKey is KORMGQAZCHZAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H86BN3/c1-63(2,3)43-23-28-47(29-24-43)74-57-42-50-54(40-51(57)68(15)33-19-21-35-70(68,74)17)72-55-41-53-61(75(71(18)36-22-20-34-69(53,71)16)48-30-25-44(26-31-48)64(4,5)6)59-49-37-45(65(7,8)9)27-32-56(49)73(62(55)59)58-39-46(66(10,11)12)38-52(60(58)72)67(50,13)14/h23-32,37-42H,19-22,33-36H2,1-18H3.

What are the key properties of 6,38-ditert-butyl-11,31-bis(4-tert-butylphenyl)-12,17,25,30,35,35-hexamethyl-2,11,31-triaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(39),3(8),4,6,9(41),10(18),19,22,24(32),33,36(40),37-dodecaene?

6,38-ditert-butyl-11,31-bis(4-tert-butylphenyl)-12,17,25,30,35,35-hexamethyl-2,11,31-triaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(39),3(8),4,6,9(41),10(18),19,22,24(32),33,36(40),37-dodecaene has a molecular weight of 992.30 g/mol, XLogP of 16.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6,38-ditert-butyl-11,31-bis(4-tert-butylphenyl)-12,17,25,30,35,35-hexamethyl-2,11,31-triaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(39),3(8),4,6,9(41),10(18),19,22,24(32),33,36(40),37-dodecaene is sourced from PubChem (CID 170544125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).