3',7',9,14-tetratert-butyl-37-(4-propan-2-ylphenyl)spiro[5,22,37-triaza-17-sila-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6(11),7,9,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,5'-benzo[b][1]benzosilole]

C73H68BN3Si — CID 177289976

About 3',7',9,14-tetratert-butyl-37-(4-propan-2-ylphenyl)spiro[5,22,37-triaza-17-sila-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6(11),7,9,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,5'-benzo[b][1]benzosilole]

3',7',9,14-tetratert-butyl-37-(4-propan-2-ylphenyl)spiro[5,22,37-triaza-17-sila-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6(11),7,9,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,5'-benzo[b][1]benzosilole] (PubChem CID 177289976) has the molecular formula C73H68BN3Si and a molecular weight of 1026.27 g/mol. Its IUPAC name is 3',7',9,14-tetratert-butyl-37-(4-propan-2-ylphenyl)spiro[5,22,37-triaza-17-sila-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6(11),7,9,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,5'-benzo[b][1]benzosilole].

Molecular Properties

• Compound Name: 3',7',9,14-tetratert-butyl-37-(4-propan-2-ylphenyl)spiro[5,22,37-triaza-17-sila-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6(11),7,9,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,5'-benzo[b][1]benzosilole]
• PubChem CID: 177289976
• Molecular Formula: C73H68BN3Si
• Molecular Weight: 1026.27 g/mol
• Exact Mass: 1025.53
• IUPAC Name: 3',7',9,14-tetratert-butyl-37-(4-propan-2-ylphenyl)spiro[5,22,37-triaza-17-sila-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6(11),7,9,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,5'-benzo[b][1]benzosilole]
• SMILES: CC(C)c1ccc(-n2c3ccccc3c3c4c5ccccc5n5c4c(cc32)B2c3c-5ccc4c3-n3c5c2cc(C(C)(C)C)cc5c2cc(C(C)(C)C)cc(c23)[Si]42c3cc(C(C)(C)C)ccc3-c3ccc(C(C)(C)C)cc32)cc1
• InChI: InChI=1S/C73H68BN3Si/c1-40(2)41-23-27-46(28-24-41)75-55-21-17-15-19-49(55)63-58(75)39-54-68-64(63)50-20-16-18-22-56(50)76(68)57-31-32-59-69-65(57)74(54)53-35-44(72(9,10)11)33-51-52-34-45(73(12,13)14)38-62(67(52)77(69)66(51)53)78(59)60-36-42(70(3,4)5)25-29-47(60)48-30-26-43(37-61(48)78)71(6,7)8/h15-40H,1-14H3
• InChIKey: QGPVFOCFTAFIPP-UHFFFAOYSA-N
• XLogP: 14.11
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1026.27
LogP ≤ 5	14.11
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-37-(4-propan-2-ylphenyl)spiro[5,22,37-triaza-17-sila-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6(11),7,9,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,5'-benzo[b][1]benzosilole]?

The IUPAC name of 3',7',9,14-tetratert-butyl-37-(4-propan-2-ylphenyl)spiro[5,22,37-triaza-17-sila-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6(11),7,9,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,5'-benzo[b][1]benzosilole] (CID 177289976) is 3',7',9,14-tetratert-butyl-37-(4-propan-2-ylphenyl)spiro[5,22,37-triaza-17-sila-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6(11),7,9,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,5'-benzo[b][1]benzosilole].

What is the SMILES notation for 3',7',9,14-tetratert-butyl-37-(4-propan-2-ylphenyl)spiro[5,22,37-triaza-17-sila-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6(11),7,9,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,5'-benzo[b][1]benzosilole]?

The canonical SMILES for 3',7',9,14-tetratert-butyl-37-(4-propan-2-ylphenyl)spiro[5,22,37-triaza-17-sila-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6(11),7,9,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,5'-benzo[b][1]benzosilole] is CC(C)c1ccc(-n2c3ccccc3c3c4c5ccccc5n5c4c(cc32)B2c3c-5ccc4c3-n3c5c2cc(C(C)(C)C)cc5c2cc(C(C)(C)C)cc(c23)[Si]42c3cc(C(C)(C)C)ccc3-c3ccc(C(C)(C)C)cc32)cc1.

What is the InChIKey of 3',7',9,14-tetratert-butyl-37-(4-propan-2-ylphenyl)spiro[5,22,37-triaza-17-sila-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6(11),7,9,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,5'-benzo[b][1]benzosilole]?

The InChIKey is QGPVFOCFTAFIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H68BN3Si/c1-40(2)41-23-27-46(28-24-41)75-55-21-17-15-19-49(55)63-58(75)39-54-68-64(63)50-20-16-18-22-56(50)76(68)57-31-32-59-69-65(57)74(54)53-35-44(72(9,10)11)33-51-52-34-45(73(12,13)14)38-62(67(52)77(69)66(51)53)78(59)60-36-42(70(3,4)5)25-29-47(60)48-30-26-43(37-61(48)78)71(6,7)8/h15-40H,1-14H3.

What are the key properties of 3',7',9,14-tetratert-butyl-37-(4-propan-2-ylphenyl)spiro[5,22,37-triaza-17-sila-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6(11),7,9,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,5'-benzo[b][1]benzosilole]?

3',7',9,14-tetratert-butyl-37-(4-propan-2-ylphenyl)spiro[5,22,37-triaza-17-sila-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6(11),7,9,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,5'-benzo[b][1]benzosilole] has a molecular weight of 1026.27 g/mol, XLogP of 14.11, 2 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-37-(4-propan-2-ylphenyl)spiro[5,22,37-triaza-17-sila-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6(11),7,9,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,5'-benzo[b][1]benzosilole] is sourced from PubChem (CID 177289976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).