18,18,21,21,25,25-hexamethyl-13-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-13,28-diaza-27-boradodecacyclo[25.16.1.128,39.02,10.03,8.012,44.014,26.015,24.017,22.029,38.032,37.043,45]pentatetraconta-1(44),2(10),3,5,7,11,14(26),15,17(22),23,29(38),30,32,34,36,39(45),40,42-octadecaene

C61H57BN2O — CID 174017286

About 18,18,21,21,25,25-hexamethyl-13-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-13,28-diaza-27-boradodecacyclo[25.16.1.128,39.02,10.03,8.012,44.014,26.015,24.017,22.029,38.032,37.043,45]pentatetraconta-1(44),2(10),3,5,7,11,14(26),15,17(22),23,29(38),30,32,34,36,39(45),40,42-octadecaene

18,18,21,21,25,25-hexamethyl-13-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-13,28-diaza-27-boradodecacyclo[25.16.1.128,39.02,10.03,8.012,44.014,26.015,24.017,22.029,38.032,37.043,45]pentatetraconta-1(44),2(10),3,5,7,11,14(26),15,17(22),23,29(38),30,32,34,36,39(45),40,42-octadecaene (PubChem CID 174017286) has the molecular formula C61H57BN2O and a molecular weight of 844.95 g/mol. Its IUPAC name is 18,18,21,21,25,25-hexamethyl-13-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-13,28-diaza-27-boradodecacyclo[25.16.1.128,39.02,10.03,8.012,44.014,26.015,24.017,22.029,38.032,37.043,45]pentatetraconta-1(44),2(10),3,5,7,11,14(26),15,17(22),23,29(38),30,32,34,36,39(45),40,42-octadecaene.

Molecular Properties

• Compound Name: 18,18,21,21,25,25-hexamethyl-13-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-13,28-diaza-27-boradodecacyclo[25.16.1.128,39.02,10.03,8.012,44.014,26.015,24.017,22.029,38.032,37.043,45]pentatetraconta-1(44),2(10),3,5,7,11,14(26),15,17(22),23,29(38),30,32,34,36,39(45),40,42-octadecaene
• PubChem CID: 174017286
• Molecular Formula: C61H57BN2O
• Molecular Weight: 844.95 g/mol
• Exact Mass: 844.46
• IUPAC Name: 18,18,21,21,25,25-hexamethyl-13-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-13,28-diaza-27-boradodecacyclo[25.16.1.128,39.02,10.03,8.012,44.014,26.015,24.017,22.029,38.032,37.043,45]pentatetraconta-1(44),2(10),3,5,7,11,14(26),15,17(22),23,29(38),30,32,34,36,39(45),40,42-octadecaene
• SMILES: CC1(C)CCC(C)(C)c2cc(N3C4=C(B5c6c3cc3oc7ccccc7c3c6-c3cccc6c7c8ccccc8ccc7n5c36)C(C)(C)c3cc5c(cc34)C(C)(C)CCC5(C)C)ccc21
• InChI: InChI=1S/C61H57BN2O/c1-57(2)26-27-58(3,4)43-30-35(23-24-41(43)57)63-47-33-49-51(37-18-13-14-21-48(37)65-49)52-39-20-15-19-38-50-36-17-12-11-16-34(36)22-25-46(50)64(54(38)39)62(53(47)52)56-55(63)40-31-44-45(32-42(40)61(56,9)10)60(7,8)29-28-59(44,5)6/h11-25,30-33H,26-29H2,1-10H3
• InChIKey: WDZQOPSNBZYKSH-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 18,18,21,21,25,25-hexamethyl-13-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-13,28-diaza-27-boradodecacyclo[25.16.1.128,39.02,10.03,8.012,44.014,26.015,24.017,22.029,38.032,37.043,45]pentatetraconta-1(44),2(10),3,5,7,11,14(26),15,17(22),23,29(38),30,32,34,36,39(45),40,42-octadecaene?

The IUPAC name of 18,18,21,21,25,25-hexamethyl-13-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-13,28-diaza-27-boradodecacyclo[25.16.1.128,39.02,10.03,8.012,44.014,26.015,24.017,22.029,38.032,37.043,45]pentatetraconta-1(44),2(10),3,5,7,11,14(26),15,17(22),23,29(38),30,32,34,36,39(45),40,42-octadecaene (CID 174017286) is 18,18,21,21,25,25-hexamethyl-13-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-13,28-diaza-27-boradodecacyclo[25.16.1.128,39.02,10.03,8.012,44.014,26.015,24.017,22.029,38.032,37.043,45]pentatetraconta-1(44),2(10),3,5,7,11,14(26),15,17(22),23,29(38),30,32,34,36,39(45),40,42-octadecaene.

What is the SMILES notation for 18,18,21,21,25,25-hexamethyl-13-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-13,28-diaza-27-boradodecacyclo[25.16.1.128,39.02,10.03,8.012,44.014,26.015,24.017,22.029,38.032,37.043,45]pentatetraconta-1(44),2(10),3,5,7,11,14(26),15,17(22),23,29(38),30,32,34,36,39(45),40,42-octadecaene?

The canonical SMILES for 18,18,21,21,25,25-hexamethyl-13-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-13,28-diaza-27-boradodecacyclo[25.16.1.128,39.02,10.03,8.012,44.014,26.015,24.017,22.029,38.032,37.043,45]pentatetraconta-1(44),2(10),3,5,7,11,14(26),15,17(22),23,29(38),30,32,34,36,39(45),40,42-octadecaene is CC1(C)CCC(C)(C)c2cc(N3C4=C(B5c6c3cc3oc7ccccc7c3c6-c3cccc6c7c8ccccc8ccc7n5c36)C(C)(C)c3cc5c(cc34)C(C)(C)CCC5(C)C)ccc21.

What is the InChIKey of 18,18,21,21,25,25-hexamethyl-13-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-13,28-diaza-27-boradodecacyclo[25.16.1.128,39.02,10.03,8.012,44.014,26.015,24.017,22.029,38.032,37.043,45]pentatetraconta-1(44),2(10),3,5,7,11,14(26),15,17(22),23,29(38),30,32,34,36,39(45),40,42-octadecaene?

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

What are the key properties of 18,18,21,21,25,25-hexamethyl-13-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-13,28-diaza-27-boradodecacyclo[25.16.1.128,39.02,10.03,8.012,44.014,26.015,24.017,22.029,38.032,37.043,45]pentatetraconta-1(44),2(10),3,5,7,11,14(26),15,17(22),23,29(38),30,32,34,36,39(45),40,42-octadecaene?

18,18,21,21,25,25-hexamethyl-13-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-13,28-diaza-27-boradodecacyclo[25.16.1.128,39.02,10.03,8.012,44.014,26.015,24.017,22.029,38.032,37.043,45]pentatetraconta-1(44),2(10),3,5,7,11,14(26),15,17(22),23,29(38),30,32,34,36,39(45),40,42-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 18,18,21,21,25,25-hexamethyl-13-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-13,28-diaza-27-boradodecacyclo[25.16.1.128,39.02,10.03,8.012,44.014,26.015,24.017,22.029,38.032,37.043,45]pentatetraconta-1(44),2(10),3,5,7,11,14(26),15,17(22),23,29(38),30,32,34,36,39(45),40,42-octadecaene is sourced from PubChem (CID 174017286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).