3',7',9,14-tetratert-butyl-32-phenyl-26,36-di(propan-2-yl)spiro[5,22,32-triaza-17-sila-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.031,39.033,38.016,41]hentetraconta-1(40),3(21),4(18),6(11),7,9,12(41),13,15,19,23(28),24,26,29,31(39),33(38),34,36-octadecaene-17,5'-benzo[b][1]benzosilole]

C76H74BN3Si — CID 177290110

About 3',7',9,14-tetratert-butyl-32-phenyl-26,36-di(propan-2-yl)spiro[5,22,32-triaza-17-sila-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.031,39.033,38.016,41]hentetraconta-1(40),3(21),4(18),6(11),7,9,12(41),13,15,19,23(28),24,26,29,31(39),33(38),34,36-octadecaene-17,5'-benzo[b][1]benzosilole]

3',7',9,14-tetratert-butyl-32-phenyl-26,36-di(propan-2-yl)spiro[5,22,32-triaza-17-sila-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.031,39.033,38.016,41]hentetraconta-1(40),3(21),4(18),6(11),7,9,12(41),13,15,19,23(28),24,26,29,31(39),33(38),34,36-octadecaene-17,5'-benzo[b][1]benzosilole] (PubChem CID 177290110) has the molecular formula C76H74BN3Si and a molecular weight of 1068.35 g/mol. Its IUPAC name is 3',7',9,14-tetratert-butyl-32-phenyl-26,36-di(propan-2-yl)spiro[5,22,32-triaza-17-sila-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.031,39.033,38.016,41]hentetraconta-1(40),3(21),4(18),6(11),7,9,12(41),13,15,19,23(28),24,26,29,31(39),33(38),34,36-octadecaene-17,5'-benzo[b][1]benzosilole].

Molecular Properties

• Compound Name: 3',7',9,14-tetratert-butyl-32-phenyl-26,36-di(propan-2-yl)spiro[5,22,32-triaza-17-sila-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.031,39.033,38.016,41]hentetraconta-1(40),3(21),4(18),6(11),7,9,12(41),13,15,19,23(28),24,26,29,31(39),33(38),34,36-octadecaene-17,5'-benzo[b][1]benzosilole]
• PubChem CID: 177290110
• Molecular Formula: C76H74BN3Si
• Molecular Weight: 1068.35 g/mol
• Exact Mass: 1067.57
• IUPAC Name: 3',7',9,14-tetratert-butyl-32-phenyl-26,36-di(propan-2-yl)spiro[5,22,32-triaza-17-sila-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.031,39.033,38.016,41]hentetraconta-1(40),3(21),4(18),6(11),7,9,12(41),13,15,19,23(28),24,26,29,31(39),33(38),34,36-octadecaene-17,5'-benzo[b][1]benzosilole]
• SMILES: CC(C)c1ccc2c(c1)c1c3c4c(cc1n2-c1ccccc1)c1cc(C(C)C)ccc1n4-c1ccc2c4c1B3c1cc(C(C)(C)C)cc3c5cc(C(C)(C)C)cc(c5n-4c13)[Si]21c2cc(C(C)(C)C)ccc2-c2ccc(C(C)(C)C)cc21
• InChI: InChI=1S/C76H74BN3Si/c1-41(2)43-22-28-58-52(32-43)55-40-61-66(56-33-44(42(3)4)23-29-59(56)78(61)49-20-18-17-19-21-49)68-71(55)79(58)60-30-31-62-72-67(60)77(68)57-36-47(75(11,12)13)34-53-54-35-48(76(14,15)16)39-65(70(54)80(72)69(53)57)81(62)63-37-45(73(5,6)7)24-26-50(63)51-27-25-46(38-64(51)81)74(8,9)10/h17-42H,1-16H3
• InChIKey: RSHOTUZOBFOBGS-UHFFFAOYSA-N
• XLogP: 15.23
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1068.35
LogP ≤ 5	15.23
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 3',7',9,14-tetratert-butyl-32-phenyl-26,36-di(propan-2-yl)spiro[5,22,32-triaza-17-sila-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.031,39.033,38.016,41]hentetraconta-1(40),3(21),4(18),6(11),7,9,12(41),13,15,19,23(28),24,26,29,31(39),33(38),34,36-octadecaene-17,5'-benzo[b][1]benzosilole]?

The IUPAC name of 3',7',9,14-tetratert-butyl-32-phenyl-26,36-di(propan-2-yl)spiro[5,22,32-triaza-17-sila-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.031,39.033,38.016,41]hentetraconta-1(40),3(21),4(18),6(11),7,9,12(41),13,15,19,23(28),24,26,29,31(39),33(38),34,36-octadecaene-17,5'-benzo[b][1]benzosilole] (CID 177290110) is 3',7',9,14-tetratert-butyl-32-phenyl-26,36-di(propan-2-yl)spiro[5,22,32-triaza-17-sila-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.031,39.033,38.016,41]hentetraconta-1(40),3(21),4(18),6(11),7,9,12(41),13,15,19,23(28),24,26,29,31(39),33(38),34,36-octadecaene-17,5'-benzo[b][1]benzosilole].

What is the SMILES notation for 3',7',9,14-tetratert-butyl-32-phenyl-26,36-di(propan-2-yl)spiro[5,22,32-triaza-17-sila-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.031,39.033,38.016,41]hentetraconta-1(40),3(21),4(18),6(11),7,9,12(41),13,15,19,23(28),24,26,29,31(39),33(38),34,36-octadecaene-17,5'-benzo[b][1]benzosilole]?

The canonical SMILES for 3',7',9,14-tetratert-butyl-32-phenyl-26,36-di(propan-2-yl)spiro[5,22,32-triaza-17-sila-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.031,39.033,38.016,41]hentetraconta-1(40),3(21),4(18),6(11),7,9,12(41),13,15,19,23(28),24,26,29,31(39),33(38),34,36-octadecaene-17,5'-benzo[b][1]benzosilole] is CC(C)c1ccc2c(c1)c1c3c4c(cc1n2-c1ccccc1)c1cc(C(C)C)ccc1n4-c1ccc2c4c1B3c1cc(C(C)(C)C)cc3c5cc(C(C)(C)C)cc(c5n-4c13)[Si]21c2cc(C(C)(C)C)ccc2-c2ccc(C(C)(C)C)cc21.

What is the InChIKey of 3',7',9,14-tetratert-butyl-32-phenyl-26,36-di(propan-2-yl)spiro[5,22,32-triaza-17-sila-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.031,39.033,38.016,41]hentetraconta-1(40),3(21),4(18),6(11),7,9,12(41),13,15,19,23(28),24,26,29,31(39),33(38),34,36-octadecaene-17,5'-benzo[b][1]benzosilole]?

The InChIKey is RSHOTUZOBFOBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H74BN3Si/c1-41(2)43-22-28-58-52(32-43)55-40-61-66(56-33-44(42(3)4)23-29-59(56)78(61)49-20-18-17-19-21-49)68-71(55)79(58)60-30-31-62-72-67(60)77(68)57-36-47(75(11,12)13)34-53-54-35-48(76(14,15)16)39-65(70(54)80(72)69(53)57)81(62)63-37-45(73(5,6)7)24-26-50(63)51-27-25-46(38-64(51)81)74(8,9)10/h17-42H,1-16H3.

What are the key properties of 3',7',9,14-tetratert-butyl-32-phenyl-26,36-di(propan-2-yl)spiro[5,22,32-triaza-17-sila-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.031,39.033,38.016,41]hentetraconta-1(40),3(21),4(18),6(11),7,9,12(41),13,15,19,23(28),24,26,29,31(39),33(38),34,36-octadecaene-17,5'-benzo[b][1]benzosilole]?

3',7',9,14-tetratert-butyl-32-phenyl-26,36-di(propan-2-yl)spiro[5,22,32-triaza-17-sila-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.031,39.033,38.016,41]hentetraconta-1(40),3(21),4(18),6(11),7,9,12(41),13,15,19,23(28),24,26,29,31(39),33(38),34,36-octadecaene-17,5'-benzo[b][1]benzosilole] has a molecular weight of 1068.35 g/mol, XLogP of 15.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3',7',9,14-tetratert-butyl-32-phenyl-26,36-di(propan-2-yl)spiro[5,22,32-triaza-17-sila-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.031,39.033,38.016,41]hentetraconta-1(40),3(21),4(18),6(11),7,9,12(41),13,15,19,23(28),24,26,29,31(39),33(38),34,36-octadecaene-17,5'-benzo[b][1]benzosilole] is sourced from PubChem (CID 177290110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).