6,15,27,38-tetratert-butyl-12,17,25,30,35,35-hexamethyl-11,31-diphenyl-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 170544134

About 6,15,27,38-tetratert-butyl-12,17,25,30,35,35-hexamethyl-11,31-diphenyl-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

6,15,27,38-tetratert-butyl-12,17,25,30,35,35-hexamethyl-11,31-diphenyl-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 170544134) has the molecular formula C71H86BN3 and a molecular weight of 992.30 g/mol. Its IUPAC name is 6,15,27,38-tetratert-butyl-12,17,25,30,35,35-hexamethyl-11,31-diphenyl-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: 6,15,27,38-tetratert-butyl-12,17,25,30,35,35-hexamethyl-11,31-diphenyl-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: 170544134
• Molecular Formula: C71H86BN3
• Molecular Weight: 992.30 g/mol
• Exact Mass: 991.69
• IUPAC Name: 6,15,27,38-tetratert-butyl-12,17,25,30,35,35-hexamethyl-11,31-diphenyl-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)c1cc2c3c(c1)C(C)(C)c1cc4c(cc1B3c1cc3c(c5c6cc(C(C)(C)C)ccc6n-2c15)N(c1ccccc1)C1(C)CCC(C(C)(C)C)CC31C)C1(C)CC(C(C)(C)C)CCC1(C)N4c1ccccc1
• InChI: InChI=1S/C71H86BN3/c1-63(2,3)43-29-30-56-49(35-43)59-61-53(69(16)42-45(65(7,8)9)32-34-71(69,18)75(61)48-27-23-20-24-28-48)39-55-62(59)73(56)58-37-46(66(10,11)12)36-52-60(58)72(55)54-38-51-57(40-50(54)67(52,13)14)74(47-25-21-19-22-26-47)70(17)33-31-44(64(4,5)6)41-68(51,70)15/h19-30,35-40,44-45H,31-34,41-42H2,1-18H3
• InChIKey: CYJSQRRBWBBUEG-UHFFFAOYSA-N
• XLogP: 16.88
• 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	16.88
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 6,15,27,38-tetratert-butyl-12,17,25,30,35,35-hexamethyl-11,31-diphenyl-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 6,15,27,38-tetratert-butyl-12,17,25,30,35,35-hexamethyl-11,31-diphenyl-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 170544134) is 6,15,27,38-tetratert-butyl-12,17,25,30,35,35-hexamethyl-11,31-diphenyl-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 6,15,27,38-tetratert-butyl-12,17,25,30,35,35-hexamethyl-11,31-diphenyl-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 6,15,27,38-tetratert-butyl-12,17,25,30,35,35-hexamethyl-11,31-diphenyl-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)c1cc2c3c(c1)C(C)(C)c1cc4c(cc1B3c1cc3c(c5c6cc(C(C)(C)C)ccc6n-2c15)N(c1ccccc1)C1(C)CCC(C(C)(C)C)CC31C)C1(C)CC(C(C)(C)C)CCC1(C)N4c1ccccc1.

What is the InChIKey of 6,15,27,38-tetratert-butyl-12,17,25,30,35,35-hexamethyl-11,31-diphenyl-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 CYJSQRRBWBBUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H86BN3/c1-63(2,3)43-29-30-56-49(35-43)59-61-53(69(16)42-45(65(7,8)9)32-34-71(69,18)75(61)48-27-23-20-24-28-48)39-55-62(59)73(56)58-37-46(66(10,11)12)36-52-60(58)72(55)54-38-51-57(40-50(54)67(52,13)14)74(47-25-21-19-22-26-47)70(17)33-31-44(64(4,5)6)41-68(51,70)15/h19-30,35-40,44-45H,31-34,41-42H2,1-18H3.

What are the key properties of 6,15,27,38-tetratert-butyl-12,17,25,30,35,35-hexamethyl-11,31-diphenyl-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?

6,15,27,38-tetratert-butyl-12,17,25,30,35,35-hexamethyl-11,31-diphenyl-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 16.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6,15,27,38-tetratert-butyl-12,17,25,30,35,35-hexamethyl-11,31-diphenyl-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 170544134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).