3,3,7,7,10,10,25,25-octamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.018,26.019,24.033,42.034,39.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17,19,21,23,26,28,30,32(45),33(42),34,36,38,40-octadecaene

C64H63BN2 — CID 174016452

About 3,3,7,7,10,10,25,25-octamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.018,26.019,24.033,42.034,39.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17,19,21,23,26,28,30,32(45),33(42),34,36,38,40-octadecaene

3,3,7,7,10,10,25,25-octamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.018,26.019,24.033,42.034,39.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17,19,21,23,26,28,30,32(45),33(42),34,36,38,40-octadecaene (PubChem CID 174016452) has the molecular formula C64H63BN2 and a molecular weight of 871.03 g/mol. Its IUPAC name is 3,3,7,7,10,10,25,25-octamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.018,26.019,24.033,42.034,39.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17,19,21,23,26,28,30,32(45),33(42),34,36,38,40-octadecaene.

Molecular Properties

• Compound Name: 3,3,7,7,10,10,25,25-octamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.018,26.019,24.033,42.034,39.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17,19,21,23,26,28,30,32(45),33(42),34,36,38,40-octadecaene
• PubChem CID: 174016452
• Molecular Formula: C64H63BN2
• Molecular Weight: 871.03 g/mol
• Exact Mass: 870.51
• IUPAC Name: 3,3,7,7,10,10,25,25-octamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.018,26.019,24.033,42.034,39.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17,19,21,23,26,28,30,32(45),33(42),34,36,38,40-octadecaene
• SMILES: CC1(C)CCC(C)(C)c2cc(N3C4=C(B5c6c3cc3c(c6-c6cccc7c8c9ccccc9ccc8n5c67)C(C)(C)c5ccccc5-3)C(C)(C)c3cc5c(cc34)C(C)(C)CCC5(C)C)ccc21
• InChI: InChI=1S/C64H63BN2/c1-59(2)28-29-60(3,4)47-32-37(25-26-45(47)59)66-51-34-42-39-20-15-16-23-44(39)63(9,10)54(42)53-41-22-17-21-40-52-38-19-14-13-18-36(38)24-27-50(52)67(56(40)41)65(55(51)53)58-57(66)43-33-48-49(35-46(43)64(58,11)12)62(7,8)31-30-61(48,5)6/h13-27,32-35H,28-31H2,1-12H3
• InChIKey: QTANXROJLABOJC-UHFFFAOYSA-N
• XLogP: 16.07
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.03
LogP ≤ 5	16.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3,7,7,10,10,25,25-octamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.018,26.019,24.033,42.034,39.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17,19,21,23,26,28,30,32(45),33(42),34,36,38,40-octadecaene?

The IUPAC name of 3,3,7,7,10,10,25,25-octamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.018,26.019,24.033,42.034,39.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17,19,21,23,26,28,30,32(45),33(42),34,36,38,40-octadecaene (CID 174016452) is 3,3,7,7,10,10,25,25-octamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.018,26.019,24.033,42.034,39.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17,19,21,23,26,28,30,32(45),33(42),34,36,38,40-octadecaene.

What is the SMILES notation for 3,3,7,7,10,10,25,25-octamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.018,26.019,24.033,42.034,39.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17,19,21,23,26,28,30,32(45),33(42),34,36,38,40-octadecaene?

The canonical SMILES for 3,3,7,7,10,10,25,25-octamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.018,26.019,24.033,42.034,39.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17,19,21,23,26,28,30,32(45),33(42),34,36,38,40-octadecaene is CC1(C)CCC(C)(C)c2cc(N3C4=C(B5c6c3cc3c(c6-c6cccc7c8c9ccccc9ccc8n5c67)C(C)(C)c5ccccc5-3)C(C)(C)c3cc5c(cc34)C(C)(C)CCC5(C)C)ccc21.

What is the InChIKey of 3,3,7,7,10,10,25,25-octamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.018,26.019,24.033,42.034,39.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17,19,21,23,26,28,30,32(45),33(42),34,36,38,40-octadecaene?

The InChIKey is QTANXROJLABOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H63BN2/c1-59(2)28-29-60(3,4)47-32-37(25-26-45(47)59)66-51-34-42-39-20-15-16-23-44(39)63(9,10)54(42)53-41-22-17-21-40-52-38-19-14-13-18-36(38)24-27-50(52)67(56(40)41)65(55(51)53)58-57(66)43-33-48-49(35-46(43)64(58,11)12)62(7,8)31-30-61(48,5)6/h13-27,32-35H,28-31H2,1-12H3.

What are the key properties of 3,3,7,7,10,10,25,25-octamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.018,26.019,24.033,42.034,39.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17,19,21,23,26,28,30,32(45),33(42),34,36,38,40-octadecaene?

3,3,7,7,10,10,25,25-octamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.018,26.019,24.033,42.034,39.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17,19,21,23,26,28,30,32(45),33(42),34,36,38,40-octadecaene has a molecular weight of 871.03 g/mol, XLogP of 16.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,7,7,10,10,25,25-octamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.018,26.019,24.033,42.034,39.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17,19,21,23,26,28,30,32(45),33(42),34,36,38,40-octadecaene is sourced from PubChem (CID 174016452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).