15-(9,9-dimethylfluoren-3-yl)-5,5-dimethyl-24-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,12.06,11.016,44.017,25.018,23.033,42.035,40.043,45]pentatetraconta-2,4(12),6,8,10,13,16(44),17(25),18,20,22,26,28,30,32(45),33,35,37,39,41-icosaene

C58H39BN2S — CID 174127647

About 15-(9,9-dimethylfluoren-3-yl)-5,5-dimethyl-24-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,12.06,11.016,44.017,25.018,23.033,42.035,40.043,45]pentatetraconta-2,4(12),6,8,10,13,16(44),17(25),18,20,22,26,28,30,32(45),33,35,37,39,41-icosaene

15-(9,9-dimethylfluoren-3-yl)-5,5-dimethyl-24-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,12.06,11.016,44.017,25.018,23.033,42.035,40.043,45]pentatetraconta-2,4(12),6,8,10,13,16(44),17(25),18,20,22,26,28,30,32(45),33,35,37,39,41-icosaene (PubChem CID 174127647) has the molecular formula C58H39BN2S and a molecular weight of 806.84 g/mol. Its IUPAC name is 15-(9,9-dimethylfluoren-3-yl)-5,5-dimethyl-24-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,12.06,11.016,44.017,25.018,23.033,42.035,40.043,45]pentatetraconta-2,4(12),6,8,10,13,16(44),17(25),18,20,22,26,28,30,32(45),33,35,37,39,41-icosaene.

Molecular Properties

• Compound Name: 15-(9,9-dimethylfluoren-3-yl)-5,5-dimethyl-24-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,12.06,11.016,44.017,25.018,23.033,42.035,40.043,45]pentatetraconta-2,4(12),6,8,10,13,16(44),17(25),18,20,22,26,28,30,32(45),33,35,37,39,41-icosaene
• PubChem CID: 174127647
• Molecular Formula: C58H39BN2S
• Molecular Weight: 806.84 g/mol
• Exact Mass: 806.29
• IUPAC Name: 15-(9,9-dimethylfluoren-3-yl)-5,5-dimethyl-24-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,12.06,11.016,44.017,25.018,23.033,42.035,40.043,45]pentatetraconta-2,4(12),6,8,10,13,16(44),17(25),18,20,22,26,28,30,32(45),33,35,37,39,41-icosaene
• SMILES: CC1(C)c2ccccc2-c2cc(N3c4cc5c(cc4B4c6c(cc7sc8ccccc8c7c63)-c3cccc6c7cc8ccccc8cc7n4c36)C(C)(C)c3ccccc3-5)ccc21
• InChI: InChI=1S/C58H39BN2S/c1-57(2)44-21-10-7-16-35(44)40-28-34(24-25-46(40)57)60-50-29-41-36-17-8-11-22-45(36)58(3,4)47(41)31-48(50)59-54-43(30-52-53(56(54)60)39-18-9-12-23-51(39)62-52)38-20-13-19-37-42-26-32-14-5-6-15-33(32)27-49(42)61(59)55(37)38/h5-31H,1-4H3
• InChIKey: CIDIECWYUWIYKT-UHFFFAOYSA-N
• XLogP: 14.35
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.84
LogP ≤ 5	14.35
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 15-(9,9-dimethylfluoren-3-yl)-5,5-dimethyl-24-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,12.06,11.016,44.017,25.018,23.033,42.035,40.043,45]pentatetraconta-2,4(12),6,8,10,13,16(44),17(25),18,20,22,26,28,30,32(45),33,35,37,39,41-icosaene?

The IUPAC name of 15-(9,9-dimethylfluoren-3-yl)-5,5-dimethyl-24-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,12.06,11.016,44.017,25.018,23.033,42.035,40.043,45]pentatetraconta-2,4(12),6,8,10,13,16(44),17(25),18,20,22,26,28,30,32(45),33,35,37,39,41-icosaene (CID 174127647) is 15-(9,9-dimethylfluoren-3-yl)-5,5-dimethyl-24-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,12.06,11.016,44.017,25.018,23.033,42.035,40.043,45]pentatetraconta-2,4(12),6,8,10,13,16(44),17(25),18,20,22,26,28,30,32(45),33,35,37,39,41-icosaene.

What is the SMILES notation for 15-(9,9-dimethylfluoren-3-yl)-5,5-dimethyl-24-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,12.06,11.016,44.017,25.018,23.033,42.035,40.043,45]pentatetraconta-2,4(12),6,8,10,13,16(44),17(25),18,20,22,26,28,30,32(45),33,35,37,39,41-icosaene?

The canonical SMILES for 15-(9,9-dimethylfluoren-3-yl)-5,5-dimethyl-24-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,12.06,11.016,44.017,25.018,23.033,42.035,40.043,45]pentatetraconta-2,4(12),6,8,10,13,16(44),17(25),18,20,22,26,28,30,32(45),33,35,37,39,41-icosaene is CC1(C)c2ccccc2-c2cc(N3c4cc5c(cc4B4c6c(cc7sc8ccccc8c7c63)-c3cccc6c7cc8ccccc8cc7n4c36)C(C)(C)c3ccccc3-5)ccc21.

What is the InChIKey of 15-(9,9-dimethylfluoren-3-yl)-5,5-dimethyl-24-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,12.06,11.016,44.017,25.018,23.033,42.035,40.043,45]pentatetraconta-2,4(12),6,8,10,13,16(44),17(25),18,20,22,26,28,30,32(45),33,35,37,39,41-icosaene?

The InChIKey is CIDIECWYUWIYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H39BN2S/c1-57(2)44-21-10-7-16-35(44)40-28-34(24-25-46(40)57)60-50-29-41-36-17-8-11-22-45(36)58(3,4)47(41)31-48(50)59-54-43(30-52-53(56(54)60)39-18-9-12-23-51(39)62-52)38-20-13-19-37-42-26-32-14-5-6-15-33(32)27-49(42)61(59)55(37)38/h5-31H,1-4H3.

What are the key properties of 15-(9,9-dimethylfluoren-3-yl)-5,5-dimethyl-24-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,12.06,11.016,44.017,25.018,23.033,42.035,40.043,45]pentatetraconta-2,4(12),6,8,10,13,16(44),17(25),18,20,22,26,28,30,32(45),33,35,37,39,41-icosaene?

15-(9,9-dimethylfluoren-3-yl)-5,5-dimethyl-24-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,12.06,11.016,44.017,25.018,23.033,42.035,40.043,45]pentatetraconta-2,4(12),6,8,10,13,16(44),17(25),18,20,22,26,28,30,32(45),33,35,37,39,41-icosaene has a molecular weight of 806.84 g/mol, XLogP of 14.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(9,9-dimethylfluoren-3-yl)-5,5-dimethyl-24-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,12.06,11.016,44.017,25.018,23.033,42.035,40.043,45]pentatetraconta-2,4(12),6,8,10,13,16(44),17(25),18,20,22,26,28,30,32(45),33,35,37,39,41-icosaene is sourced from PubChem (CID 174127647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).