7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-18-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.019,24.033,42.035,40.043,45]pentatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(44),28,30,32(45),33,35,37,39,41-octadecaene

C58H51BN2OS — CID 174016851

About 7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-18-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.019,24.033,42.035,40.043,45]pentatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(44),28,30,32(45),33,35,37,39,41-octadecaene

7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-18-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.019,24.033,42.035,40.043,45]pentatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(44),28,30,32(45),33,35,37,39,41-octadecaene (PubChem CID 174016851) has the molecular formula C58H51BN2OS and a molecular weight of 834.94 g/mol. Its IUPAC name is 7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-18-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.019,24.033,42.035,40.043,45]pentatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(44),28,30,32(45),33,35,37,39,41-octadecaene.

Molecular Properties

• Compound Name: 7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-18-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.019,24.033,42.035,40.043,45]pentatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(44),28,30,32(45),33,35,37,39,41-octadecaene
• PubChem CID: 174016851
• Molecular Formula: C58H51BN2OS
• Molecular Weight: 834.94 g/mol
• Exact Mass: 834.38
• IUPAC Name: 7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-18-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.019,24.033,42.035,40.043,45]pentatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(44),28,30,32(45),33,35,37,39,41-octadecaene
• SMILES: CC1(C)CCC(C)(C)c2cc(N3c4c(oc5cc6c(cc45)C(C)(C)CCC6(C)C)B4c5c(cc6c(sc7ccccc76)c53)-c3cccc5c6cc7ccccc7cc6n4c35)ccc21
• InChI: InChI=1S/C58H51BN2OS/c1-55(2)22-23-56(3,4)43-28-34(20-21-42(43)55)60-51-41-30-44-45(58(7,8)25-24-57(44,5)6)31-47(41)62-54(51)59-49-39(29-40-35-16-11-12-19-48(35)63-53(40)52(49)60)37-18-13-17-36-38-26-32-14-9-10-15-33(32)27-46(38)61(59)50(36)37/h9-21,26-31H,22-25H2,1-8H3
• InChIKey: SLXKNOQLIQBJPR-UHFFFAOYSA-N
• XLogP: 15.18
• TPSA: 21.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.94
LogP ≤ 5	15.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-18-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.019,24.033,42.035,40.043,45]pentatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(44),28,30,32(45),33,35,37,39,41-octadecaene?

The IUPAC name of 7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-18-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.019,24.033,42.035,40.043,45]pentatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(44),28,30,32(45),33,35,37,39,41-octadecaene (CID 174016851) is 7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-18-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.019,24.033,42.035,40.043,45]pentatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(44),28,30,32(45),33,35,37,39,41-octadecaene.

What is the SMILES notation for 7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-18-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.019,24.033,42.035,40.043,45]pentatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(44),28,30,32(45),33,35,37,39,41-octadecaene?

The canonical SMILES for 7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-18-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.019,24.033,42.035,40.043,45]pentatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(44),28,30,32(45),33,35,37,39,41-octadecaene is CC1(C)CCC(C)(C)c2cc(N3c4c(oc5cc6c(cc45)C(C)(C)CCC6(C)C)B4c5c(cc6c(sc7ccccc76)c53)-c3cccc5c6cc7ccccc7cc6n4c35)ccc21.

What is the InChIKey of 7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-18-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.019,24.033,42.035,40.043,45]pentatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(44),28,30,32(45),33,35,37,39,41-octadecaene?

The InChIKey is SLXKNOQLIQBJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H51BN2OS/c1-55(2)22-23-56(3,4)43-28-34(20-21-42(43)55)60-51-41-30-44-45(58(7,8)25-24-57(44,5)6)31-47(41)62-54(51)59-49-39(29-40-35-16-11-12-19-48(35)63-53(40)52(49)60)37-18-13-17-36-38-26-32-14-9-10-15-33(32)27-46(38)61(59)50(36)37/h9-21,26-31H,22-25H2,1-8H3.

What are the key properties of 7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-18-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.019,24.033,42.035,40.043,45]pentatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(44),28,30,32(45),33,35,37,39,41-octadecaene?

7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-18-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.019,24.033,42.035,40.043,45]pentatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(44),28,30,32(45),33,35,37,39,41-octadecaene has a molecular weight of 834.94 g/mol, XLogP of 15.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-18-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.019,24.033,42.035,40.043,45]pentatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(44),28,30,32(45),33,35,37,39,41-octadecaene is sourced from PubChem (CID 174016851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).