37-phenyl-2-spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-ylspiro[2,23,37-triaza-16,30-diboraundecacyclo[36.3.1.03,15.05,13.07,12.016,41.017,22.023,40.024,29.030,39.031,36]dotetraconta-1(41),3,5(13),7,9,11,14,17,19,21,24,26,28,31,33,35,38(42),39-octadecaene-6,2'-adamantane]

C73H59B2N3 — CID 171745177

About 37-phenyl-2-spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-ylspiro[2,23,37-triaza-16,30-diboraundecacyclo[36.3.1.03,15.05,13.07,12.016,41.017,22.023,40.024,29.030,39.031,36]dotetraconta-1(41),3,5(13),7,9,11,14,17,19,21,24,26,28,31,33,35,38(42),39-octadecaene-6,2'-adamantane]

37-phenyl-2-spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-ylspiro[2,23,37-triaza-16,30-diboraundecacyclo[36.3.1.03,15.05,13.07,12.016,41.017,22.023,40.024,29.030,39.031,36]dotetraconta-1(41),3,5(13),7,9,11,14,17,19,21,24,26,28,31,33,35,38(42),39-octadecaene-6,2'-adamantane] (PubChem CID 171745177) has the molecular formula C73H59B2N3 and a molecular weight of 999.92 g/mol. Its IUPAC name is 37-phenyl-2-spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-ylspiro[2,23,37-triaza-16,30-diboraundecacyclo[36.3.1.03,15.05,13.07,12.016,41.017,22.023,40.024,29.030,39.031,36]dotetraconta-1(41),3,5(13),7,9,11,14,17,19,21,24,26,28,31,33,35,38(42),39-octadecaene-6,2'-adamantane].

Molecular Properties

• Compound Name: 37-phenyl-2-spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-ylspiro[2,23,37-triaza-16,30-diboraundecacyclo[36.3.1.03,15.05,13.07,12.016,41.017,22.023,40.024,29.030,39.031,36]dotetraconta-1(41),3,5(13),7,9,11,14,17,19,21,24,26,28,31,33,35,38(42),39-octadecaene-6,2'-adamantane]
• PubChem CID: 171745177
• Molecular Formula: C73H59B2N3
• Molecular Weight: 999.92 g/mol
• Exact Mass: 999.49
• IUPAC Name: 37-phenyl-2-spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-ylspiro[2,23,37-triaza-16,30-diboraundecacyclo[36.3.1.03,15.05,13.07,12.016,41.017,22.023,40.024,29.030,39.031,36]dotetraconta-1(41),3,5(13),7,9,11,14,17,19,21,24,26,28,31,33,35,38(42),39-octadecaene-6,2'-adamantane]
• SMILES: c1ccc(N2c3ccccc3B3c4ccccc4N4c5ccccc5B5c6cc7c(cc6N(c6ccc8c(c6)C6(c9ccccc9-8)C8CCCC6CCC8)c6cc2c3c4c65)C2(c3ccccc3-7)C3CC4CC(C3)CC2C4)cc1
• InChI: InChI=1S/C73H59B2N3/c1-2-20-49(21-3-1)76-63-29-11-8-26-59(63)74-60-27-9-12-30-64(60)78-65-31-13-10-28-61(65)75-62-40-54-52-23-5-7-25-56(52)73(47-35-43-34-44(37-47)38-48(73)36-43)58(54)41-66(62)77(68-42-67(76)69(74)71(78)70(68)75)50-32-33-53-51-22-4-6-24-55(51)72(57(53)39-50)45-16-14-17-46(72)19-15-18-45/h1-13,20-33,39-48H,14-19,34-38H2
• InChIKey: FFQSBCBGDBHVOD-UHFFFAOYSA-N
• XLogP: 13.97
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	999.92
LogP ≤ 5	13.97
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 37-phenyl-2-spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-ylspiro[2,23,37-triaza-16,30-diboraundecacyclo[36.3.1.03,15.05,13.07,12.016,41.017,22.023,40.024,29.030,39.031,36]dotetraconta-1(41),3,5(13),7,9,11,14,17,19,21,24,26,28,31,33,35,38(42),39-octadecaene-6,2'-adamantane]?

The IUPAC name of 37-phenyl-2-spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-ylspiro[2,23,37-triaza-16,30-diboraundecacyclo[36.3.1.03,15.05,13.07,12.016,41.017,22.023,40.024,29.030,39.031,36]dotetraconta-1(41),3,5(13),7,9,11,14,17,19,21,24,26,28,31,33,35,38(42),39-octadecaene-6,2'-adamantane] (CID 171745177) is 37-phenyl-2-spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-ylspiro[2,23,37-triaza-16,30-diboraundecacyclo[36.3.1.03,15.05,13.07,12.016,41.017,22.023,40.024,29.030,39.031,36]dotetraconta-1(41),3,5(13),7,9,11,14,17,19,21,24,26,28,31,33,35,38(42),39-octadecaene-6,2'-adamantane].

What is the SMILES notation for 37-phenyl-2-spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-ylspiro[2,23,37-triaza-16,30-diboraundecacyclo[36.3.1.03,15.05,13.07,12.016,41.017,22.023,40.024,29.030,39.031,36]dotetraconta-1(41),3,5(13),7,9,11,14,17,19,21,24,26,28,31,33,35,38(42),39-octadecaene-6,2'-adamantane]?

The canonical SMILES for 37-phenyl-2-spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-ylspiro[2,23,37-triaza-16,30-diboraundecacyclo[36.3.1.03,15.05,13.07,12.016,41.017,22.023,40.024,29.030,39.031,36]dotetraconta-1(41),3,5(13),7,9,11,14,17,19,21,24,26,28,31,33,35,38(42),39-octadecaene-6,2'-adamantane] is c1ccc(N2c3ccccc3B3c4ccccc4N4c5ccccc5B5c6cc7c(cc6N(c6ccc8c(c6)C6(c9ccccc9-8)C8CCCC6CCC8)c6cc2c3c4c65)C2(c3ccccc3-7)C3CC4CC(C3)CC2C4)cc1.

What is the InChIKey of 37-phenyl-2-spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-ylspiro[2,23,37-triaza-16,30-diboraundecacyclo[36.3.1.03,15.05,13.07,12.016,41.017,22.023,40.024,29.030,39.031,36]dotetraconta-1(41),3,5(13),7,9,11,14,17,19,21,24,26,28,31,33,35,38(42),39-octadecaene-6,2'-adamantane]?

The InChIKey is FFQSBCBGDBHVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H59B2N3/c1-2-20-49(21-3-1)76-63-29-11-8-26-59(63)74-60-27-9-12-30-64(60)78-65-31-13-10-28-61(65)75-62-40-54-52-23-5-7-25-56(52)73(47-35-43-34-44(37-47)38-48(73)36-43)58(54)41-66(62)77(68-42-67(76)69(74)71(78)70(68)75)50-32-33-53-51-22-4-6-24-55(51)72(57(53)39-50)45-16-14-17-46(72)19-15-18-45/h1-13,20-33,39-48H,14-19,34-38H2.

What are the key properties of 37-phenyl-2-spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-ylspiro[2,23,37-triaza-16,30-diboraundecacyclo[36.3.1.03,15.05,13.07,12.016,41.017,22.023,40.024,29.030,39.031,36]dotetraconta-1(41),3,5(13),7,9,11,14,17,19,21,24,26,28,31,33,35,38(42),39-octadecaene-6,2'-adamantane]?

37-phenyl-2-spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-ylspiro[2,23,37-triaza-16,30-diboraundecacyclo[36.3.1.03,15.05,13.07,12.016,41.017,22.023,40.024,29.030,39.031,36]dotetraconta-1(41),3,5(13),7,9,11,14,17,19,21,24,26,28,31,33,35,38(42),39-octadecaene-6,2'-adamantane] has a molecular weight of 999.92 g/mol, XLogP of 13.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 37-phenyl-2-spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-ylspiro[2,23,37-triaza-16,30-diboraundecacyclo[36.3.1.03,15.05,13.07,12.016,41.017,22.023,40.024,29.030,39.031,36]dotetraconta-1(41),3,5(13),7,9,11,14,17,19,21,24,26,28,31,33,35,38(42),39-octadecaene-6,2'-adamantane] is sourced from PubChem (CID 171745177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).