27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)spiro[17,31,38-trioxa-2,27-diaza-9-sila-1-boraundecacyclo[24.15.1.12,10.03,8.015,42.016,24.018,23.028,41.030,39.032,37.014,43]tritetraconta-3,5,7,10,12,14(43),15,18,20,22,24,26(42),28,30(39),32,34,36,40-octadecaene-9,5'-benzo[b][1]benzosilole]

C63H47BN2O3Si — CID 174129339

About 27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)spiro[17,31,38-trioxa-2,27-diaza-9-sila-1-boraundecacyclo[24.15.1.12,10.03,8.015,42.016,24.018,23.028,41.030,39.032,37.014,43]tritetraconta-3,5,7,10,12,14(43),15,18,20,22,24,26(42),28,30(39),32,34,36,40-octadecaene-9,5'-benzo[b][1]benzosilole]

27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)spiro[17,31,38-trioxa-2,27-diaza-9-sila-1-boraundecacyclo[24.15.1.12,10.03,8.015,42.016,24.018,23.028,41.030,39.032,37.014,43]tritetraconta-3,5,7,10,12,14(43),15,18,20,22,24,26(42),28,30(39),32,34,36,40-octadecaene-9,5'-benzo[b][1]benzosilole] (PubChem CID 174129339) has the molecular formula C63H47BN2O3Si and a molecular weight of 918.98 g/mol. Its IUPAC name is 27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)spiro[17,31,38-trioxa-2,27-diaza-9-sila-1-boraundecacyclo[24.15.1.12,10.03,8.015,42.016,24.018,23.028,41.030,39.032,37.014,43]tritetraconta-3,5,7,10,12,14(43),15,18,20,22,24,26(42),28,30(39),32,34,36,40-octadecaene-9,5'-benzo[b][1]benzosilole].

Molecular Properties

• Compound Name: 27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)spiro[17,31,38-trioxa-2,27-diaza-9-sila-1-boraundecacyclo[24.15.1.12,10.03,8.015,42.016,24.018,23.028,41.030,39.032,37.014,43]tritetraconta-3,5,7,10,12,14(43),15,18,20,22,24,26(42),28,30(39),32,34,36,40-octadecaene-9,5'-benzo[b][1]benzosilole]
• PubChem CID: 174129339
• Molecular Formula: C63H47BN2O3Si
• Molecular Weight: 918.98 g/mol
• Exact Mass: 918.34
• IUPAC Name: 27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)spiro[17,31,38-trioxa-2,27-diaza-9-sila-1-boraundecacyclo[24.15.1.12,10.03,8.015,42.016,24.018,23.028,41.030,39.032,37.014,43]tritetraconta-3,5,7,10,12,14(43),15,18,20,22,24,26(42),28,30(39),32,34,36,40-octadecaene-9,5'-benzo[b][1]benzosilole]
• SMILES: Cc1cc2c(cc1N1c3cc4c(cc3B3c5c1cc1c(oc6ccccc61)c5-c1cccc5c1N3c1ccccc1[Si]51c3ccccc3-c3ccccc31)Oc1ccccc1O4)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C63H47BN2O3Si/c1-36-31-42-43(63(4,5)30-29-62(42,2)3)33-46(36)65-47-35-53-52(67-50-23-11-12-24-51(50)68-53)34-44(47)64-59-48(65)32-41-37-17-6-10-22-49(37)69-61(41)58(59)40-20-16-28-57-60(40)66(64)45-21-9-15-27-56(45)70(57)54-25-13-7-18-38(54)39-19-8-14-26-55(39)70/h6-28,31-35H,29-30H2,1-5H3
• InChIKey: NVVWKNXCVVQRJJ-UHFFFAOYSA-N
• XLogP: 12.52
• TPSA: 38.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.98
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)spiro[17,31,38-trioxa-2,27-diaza-9-sila-1-boraundecacyclo[24.15.1.12,10.03,8.015,42.016,24.018,23.028,41.030,39.032,37.014,43]tritetraconta-3,5,7,10,12,14(43),15,18,20,22,24,26(42),28,30(39),32,34,36,40-octadecaene-9,5'-benzo[b][1]benzosilole]?

The IUPAC name of 27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)spiro[17,31,38-trioxa-2,27-diaza-9-sila-1-boraundecacyclo[24.15.1.12,10.03,8.015,42.016,24.018,23.028,41.030,39.032,37.014,43]tritetraconta-3,5,7,10,12,14(43),15,18,20,22,24,26(42),28,30(39),32,34,36,40-octadecaene-9,5'-benzo[b][1]benzosilole] (CID 174129339) is 27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)spiro[17,31,38-trioxa-2,27-diaza-9-sila-1-boraundecacyclo[24.15.1.12,10.03,8.015,42.016,24.018,23.028,41.030,39.032,37.014,43]tritetraconta-3,5,7,10,12,14(43),15,18,20,22,24,26(42),28,30(39),32,34,36,40-octadecaene-9,5'-benzo[b][1]benzosilole].

What is the SMILES notation for 27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)spiro[17,31,38-trioxa-2,27-diaza-9-sila-1-boraundecacyclo[24.15.1.12,10.03,8.015,42.016,24.018,23.028,41.030,39.032,37.014,43]tritetraconta-3,5,7,10,12,14(43),15,18,20,22,24,26(42),28,30(39),32,34,36,40-octadecaene-9,5'-benzo[b][1]benzosilole]?

The canonical SMILES for 27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)spiro[17,31,38-trioxa-2,27-diaza-9-sila-1-boraundecacyclo[24.15.1.12,10.03,8.015,42.016,24.018,23.028,41.030,39.032,37.014,43]tritetraconta-3,5,7,10,12,14(43),15,18,20,22,24,26(42),28,30(39),32,34,36,40-octadecaene-9,5'-benzo[b][1]benzosilole] is Cc1cc2c(cc1N1c3cc4c(cc3B3c5c1cc1c(oc6ccccc61)c5-c1cccc5c1N3c1ccccc1[Si]51c3ccccc3-c3ccccc31)Oc1ccccc1O4)C(C)(C)CCC2(C)C.

What is the InChIKey of 27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)spiro[17,31,38-trioxa-2,27-diaza-9-sila-1-boraundecacyclo[24.15.1.12,10.03,8.015,42.016,24.018,23.028,41.030,39.032,37.014,43]tritetraconta-3,5,7,10,12,14(43),15,18,20,22,24,26(42),28,30(39),32,34,36,40-octadecaene-9,5'-benzo[b][1]benzosilole]?

The InChIKey is NVVWKNXCVVQRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H47BN2O3Si/c1-36-31-42-43(63(4,5)30-29-62(42,2)3)33-46(36)65-47-35-53-52(67-50-23-11-12-24-51(50)68-53)34-44(47)64-59-48(65)32-41-37-17-6-10-22-49(37)69-61(41)58(59)40-20-16-28-57-60(40)66(64)45-21-9-15-27-56(45)70(57)54-25-13-7-18-38(54)39-19-8-14-26-55(39)70/h6-28,31-35H,29-30H2,1-5H3.

What are the key properties of 27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)spiro[17,31,38-trioxa-2,27-diaza-9-sila-1-boraundecacyclo[24.15.1.12,10.03,8.015,42.016,24.018,23.028,41.030,39.032,37.014,43]tritetraconta-3,5,7,10,12,14(43),15,18,20,22,24,26(42),28,30(39),32,34,36,40-octadecaene-9,5'-benzo[b][1]benzosilole]?

27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)spiro[17,31,38-trioxa-2,27-diaza-9-sila-1-boraundecacyclo[24.15.1.12,10.03,8.015,42.016,24.018,23.028,41.030,39.032,37.014,43]tritetraconta-3,5,7,10,12,14(43),15,18,20,22,24,26(42),28,30(39),32,34,36,40-octadecaene-9,5'-benzo[b][1]benzosilole] has a molecular weight of 918.98 g/mol, XLogP of 12.52, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)spiro[17,31,38-trioxa-2,27-diaza-9-sila-1-boraundecacyclo[24.15.1.12,10.03,8.015,42.016,24.018,23.028,41.030,39.032,37.014,43]tritetraconta-3,5,7,10,12,14(43),15,18,20,22,24,26(42),28,30(39),32,34,36,40-octadecaene-9,5'-benzo[b][1]benzosilole] is sourced from PubChem (CID 174129339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).