3,3,7,7,10,10-hexamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-oxa-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

C61H57BN2O — CID 174016888

About 3,3,7,7,10,10-hexamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-oxa-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

3,3,7,7,10,10-hexamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-oxa-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 174016888) has the molecular formula C61H57BN2O and a molecular weight of 844.95 g/mol. Its IUPAC name is 3,3,7,7,10,10-hexamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-oxa-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: 3,3,7,7,10,10-hexamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-oxa-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: 174016888
• Molecular Formula: C61H57BN2O
• Molecular Weight: 844.95 g/mol
• Exact Mass: 844.46
• IUPAC Name: 3,3,7,7,10,10-hexamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-oxa-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(N3C4=C(B5c6c(cc7c(oc8ccccc87)c63)-c3cccc6c7cc8ccccc8cc7n5c36)C(C)(C)c3cc5c(cc34)C(C)(C)CCC5(C)C)ccc21
• InChI: InChI=1S/C61H57BN2O/c1-57(2)24-25-58(3,4)46-30-36(22-23-44(46)57)63-53-43-32-47-48(60(7,8)27-26-59(47,5)6)33-45(43)61(9,10)56(53)62-51-41(31-42-37-18-13-14-21-50(37)65-55(42)54(51)63)39-20-15-19-38-40-28-34-16-11-12-17-35(34)29-49(40)64(62)52(38)39/h11-23,28-33H,24-27H2,1-10H3
• InChIKey: VZDDNWKCSCTNDI-UHFFFAOYSA-N
• XLogP: 15.67
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.95
LogP ≤ 5	15.67
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 3,3,7,7,10,10-hexamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-oxa-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 3,3,7,7,10,10-hexamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-oxa-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 174016888) is 3,3,7,7,10,10-hexamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-oxa-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 3,3,7,7,10,10-hexamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-oxa-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 3,3,7,7,10,10-hexamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-oxa-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(N3C4=C(B5c6c(cc7c(oc8ccccc87)c63)-c3cccc6c7cc8ccccc8cc7n5c36)C(C)(C)c3cc5c(cc34)C(C)(C)CCC5(C)C)ccc21.

What is the InChIKey of 3,3,7,7,10,10-hexamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-oxa-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 VZDDNWKCSCTNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H57BN2O/c1-57(2)24-25-58(3,4)46-30-36(22-23-44(46)57)63-53-43-32-47-48(60(7,8)27-26-59(47,5)6)33-45(43)61(9,10)56(53)62-51-41(31-42-37-18-13-14-21-50(37)65-55(42)54(51)63)39-20-15-19-38-40-28-34-16-11-12-17-35(34)29-49(40)64(62)52(38)39/h11-23,28-33H,24-27H2,1-10H3.

What are the key properties of 3,3,7,7,10,10-hexamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-oxa-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?

3,3,7,7,10,10-hexamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-oxa-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 844.95 g/mol, XLogP of 15.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,7,7,10,10-hexamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-oxa-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 174016888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).