27-(4-tert-butyl-2-phenylphenyl)-17,17-dimethylspiro[32-oxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.031,39.033,38.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(39),33,35,37-octadecaene-9,5'-benzo[b][1]benzosilole]

C67H49BN2OSi — CID 174129276

About 27-(4-tert-butyl-2-phenylphenyl)-17,17-dimethylspiro[32-oxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.031,39.033,38.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(39),33,35,37-octadecaene-9,5'-benzo[b][1]benzosilole]

27-(4-tert-butyl-2-phenylphenyl)-17,17-dimethylspiro[32-oxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.031,39.033,38.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(39),33,35,37-octadecaene-9,5'-benzo[b][1]benzosilole] (PubChem CID 174129276) has the molecular formula C67H49BN2OSi and a molecular weight of 937.04 g/mol. Its IUPAC name is 27-(4-tert-butyl-2-phenylphenyl)-17,17-dimethylspiro[32-oxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.031,39.033,38.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(39),33,35,37-octadecaene-9,5'-benzo[b][1]benzosilole].

Molecular Properties

• Compound Name: 27-(4-tert-butyl-2-phenylphenyl)-17,17-dimethylspiro[32-oxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.031,39.033,38.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(39),33,35,37-octadecaene-9,5'-benzo[b][1]benzosilole]
• PubChem CID: 174129276
• Molecular Formula: C67H49BN2OSi
• Molecular Weight: 937.04 g/mol
• Exact Mass: 936.37
• IUPAC Name: 27-(4-tert-butyl-2-phenylphenyl)-17,17-dimethylspiro[32-oxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.031,39.033,38.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(39),33,35,37-octadecaene-9,5'-benzo[b][1]benzosilole]
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(c5c3B(c3c2ccc2oc6ccccc6c32)N2c3ccccc3[Si]3(c6ccccc6-c6ccccc63)c3cccc-5c32)C(C)(C)c2ccccc2-4)c(-c2ccccc2)c1
• InChI: InChI=1S/C67H49BN2OSi/c1-66(2,3)41-34-35-50(47(38-41)40-20-7-6-8-21-40)69-52-36-37-55-60(45-25-10-15-29-54(45)71-55)63(52)68-64-53(69)39-48-42-22-9-13-27-49(42)67(4,5)62(48)61(64)46-26-19-33-59-65(46)70(68)51-28-14-18-32-58(51)72(59)56-30-16-11-23-43(56)44-24-12-17-31-57(44)72/h6-39H,1-5H3
• InChIKey: DFMVUIHVWHKKNJ-UHFFFAOYSA-N
• XLogP: 13.24
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.04
LogP ≤ 5	13.24
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 27-(4-tert-butyl-2-phenylphenyl)-17,17-dimethylspiro[32-oxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.031,39.033,38.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(39),33,35,37-octadecaene-9,5'-benzo[b][1]benzosilole]?

The IUPAC name of 27-(4-tert-butyl-2-phenylphenyl)-17,17-dimethylspiro[32-oxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.031,39.033,38.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(39),33,35,37-octadecaene-9,5'-benzo[b][1]benzosilole] (CID 174129276) is 27-(4-tert-butyl-2-phenylphenyl)-17,17-dimethylspiro[32-oxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.031,39.033,38.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(39),33,35,37-octadecaene-9,5'-benzo[b][1]benzosilole].

What is the SMILES notation for 27-(4-tert-butyl-2-phenylphenyl)-17,17-dimethylspiro[32-oxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.031,39.033,38.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(39),33,35,37-octadecaene-9,5'-benzo[b][1]benzosilole]?

The canonical SMILES for 27-(4-tert-butyl-2-phenylphenyl)-17,17-dimethylspiro[32-oxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.031,39.033,38.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(39),33,35,37-octadecaene-9,5'-benzo[b][1]benzosilole] is CC(C)(C)c1ccc(N2c3cc4c(c5c3B(c3c2ccc2oc6ccccc6c32)N2c3ccccc3[Si]3(c6ccccc6-c6ccccc63)c3cccc-5c32)C(C)(C)c2ccccc2-4)c(-c2ccccc2)c1.

What is the InChIKey of 27-(4-tert-butyl-2-phenylphenyl)-17,17-dimethylspiro[32-oxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.031,39.033,38.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(39),33,35,37-octadecaene-9,5'-benzo[b][1]benzosilole]?

The InChIKey is DFMVUIHVWHKKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H49BN2OSi/c1-66(2,3)41-34-35-50(47(38-41)40-20-7-6-8-21-40)69-52-36-37-55-60(45-25-10-15-29-54(45)71-55)63(52)68-64-53(69)39-48-42-22-9-13-27-49(42)67(4,5)62(48)61(64)46-26-19-33-59-65(46)70(68)51-28-14-18-32-58(51)72(59)56-30-16-11-23-43(56)44-24-12-17-31-57(44)72/h6-39H,1-5H3.

What are the key properties of 27-(4-tert-butyl-2-phenylphenyl)-17,17-dimethylspiro[32-oxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.031,39.033,38.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(39),33,35,37-octadecaene-9,5'-benzo[b][1]benzosilole]?

27-(4-tert-butyl-2-phenylphenyl)-17,17-dimethylspiro[32-oxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.031,39.033,38.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(39),33,35,37-octadecaene-9,5'-benzo[b][1]benzosilole] has a molecular weight of 937.04 g/mol, XLogP of 13.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 27-(4-tert-butyl-2-phenylphenyl)-17,17-dimethylspiro[32-oxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.031,39.033,38.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(39),33,35,37-octadecaene-9,5'-benzo[b][1]benzosilole] is sourced from PubChem (CID 174129276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).