3',7',9,14-tetratert-butyl-32-phenylspiro[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),13,15,19,23,25,27,29,31(39),33,35,37-octadecaene-17,5'-benzo[b][1]benzosilole]

C70H62BN3Si — CID 177289975

About 3',7',9,14-tetratert-butyl-32-phenylspiro[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),13,15,19,23,25,27,29,31(39),33,35,37-octadecaene-17,5'-benzo[b][1]benzosilole]

3',7',9,14-tetratert-butyl-32-phenylspiro[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),13,15,19,23,25,27,29,31(39),33,35,37-octadecaene-17,5'-benzo[b][1]benzosilole] (PubChem CID 177289975) has the molecular formula C70H62BN3Si and a molecular weight of 984.18 g/mol. Its IUPAC name is 3',7',9,14-tetratert-butyl-32-phenylspiro[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),13,15,19,23,25,27,29,31(39),33,35,37-octadecaene-17,5'-benzo[b][1]benzosilole].

Molecular Properties

• Compound Name: 3',7',9,14-tetratert-butyl-32-phenylspiro[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),13,15,19,23,25,27,29,31(39),33,35,37-octadecaene-17,5'-benzo[b][1]benzosilole]
• PubChem CID: 177289975
• Molecular Formula: C70H62BN3Si
• Molecular Weight: 984.18 g/mol
• Exact Mass: 983.48
• IUPAC Name: 3',7',9,14-tetratert-butyl-32-phenylspiro[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),13,15,19,23,25,27,29,31(39),33,35,37-octadecaene-17,5'-benzo[b][1]benzosilole]
• SMILES: CC(C)(C)c1ccc2c(c1)[Si]1(c3cc(C(C)(C)C)ccc3-2)c2ccc3c4c2-n2c5c(cc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc1c52)B4c1c2c4ccccc4n(-c4ccccc4)c2cc2c4ccccc4n-3c12
• InChI: InChI=1S/C70H62BN3Si/c1-67(2,3)39-26-28-45-46-29-27-40(68(4,5)6)36-58(46)75(57(45)35-39)56-31-30-54-61-66(56)74-63-48(49-33-42(70(10,11)12)37-59(75)64(49)74)32-41(69(7,8)9)34-51(63)71(61)62-60-47-23-17-19-25-53(47)72(43-20-14-13-15-21-43)55(60)38-50-44-22-16-18-24-52(44)73(54)65(50)62/h13-38H,1-12H3
• InChIKey: YLTNHVZZOQEPRT-UHFFFAOYSA-N
• XLogP: 12.98
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	984.18
LogP ≤ 5	12.98
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-phenylspiro[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),13,15,19,23,25,27,29,31(39),33,35,37-octadecaene-17,5'-benzo[b][1]benzosilole]?

The IUPAC name of 3',7',9,14-tetratert-butyl-32-phenylspiro[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),13,15,19,23,25,27,29,31(39),33,35,37-octadecaene-17,5'-benzo[b][1]benzosilole] (CID 177289975) is 3',7',9,14-tetratert-butyl-32-phenylspiro[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),13,15,19,23,25,27,29,31(39),33,35,37-octadecaene-17,5'-benzo[b][1]benzosilole].

What is the SMILES notation for 3',7',9,14-tetratert-butyl-32-phenylspiro[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),13,15,19,23,25,27,29,31(39),33,35,37-octadecaene-17,5'-benzo[b][1]benzosilole]?

The canonical SMILES for 3',7',9,14-tetratert-butyl-32-phenylspiro[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),13,15,19,23,25,27,29,31(39),33,35,37-octadecaene-17,5'-benzo[b][1]benzosilole] is CC(C)(C)c1ccc2c(c1)[Si]1(c3cc(C(C)(C)C)ccc3-2)c2ccc3c4c2-n2c5c(cc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc1c52)B4c1c2c4ccccc4n(-c4ccccc4)c2cc2c4ccccc4n-3c12.

What is the InChIKey of 3',7',9,14-tetratert-butyl-32-phenylspiro[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),13,15,19,23,25,27,29,31(39),33,35,37-octadecaene-17,5'-benzo[b][1]benzosilole]?

The InChIKey is YLTNHVZZOQEPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H62BN3Si/c1-67(2,3)39-26-28-45-46-29-27-40(68(4,5)6)36-58(46)75(57(45)35-39)56-31-30-54-61-66(56)74-63-48(49-33-42(70(10,11)12)37-59(75)64(49)74)32-41(69(7,8)9)34-51(63)71(61)62-60-47-23-17-19-25-53(47)72(43-20-14-13-15-21-43)55(60)38-50-44-22-16-18-24-52(44)73(54)65(50)62/h13-38H,1-12H3.

What are the key properties of 3',7',9,14-tetratert-butyl-32-phenylspiro[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),13,15,19,23,25,27,29,31(39),33,35,37-octadecaene-17,5'-benzo[b][1]benzosilole]?

3',7',9,14-tetratert-butyl-32-phenylspiro[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),13,15,19,23,25,27,29,31(39),33,35,37-octadecaene-17,5'-benzo[b][1]benzosilole] has a molecular weight of 984.18 g/mol, XLogP of 12.98, 1 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-phenylspiro[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),13,15,19,23,25,27,29,31(39),33,35,37-octadecaene-17,5'-benzo[b][1]benzosilole] is sourced from PubChem (CID 177289975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).