5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-1,2,6,7-tetrahydronaphthalen-2-yl)-12-[5,5,8,8-tetramethyl-3-[4-(trideuteriomethyl)phenyl]-4a,6,7,8a-tetrahydronaphthalen-2-yl]-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,13,15,17(32),19(31),20,22(27),28-nonaene

C72H91BN2O — CID 167384796

About 5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-1,2,6,7-tetrahydronaphthalen-2-yl)-12-[5,5,8,8-tetramethyl-3-[4-(trideuteriomethyl)phenyl]-4a,6,7,8a-tetrahydronaphthalen-2-yl]-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,13,15,17(32),19(31),20,22(27),28-nonaene

5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-1,2,6,7-tetrahydronaphthalen-2-yl)-12-[5,5,8,8-tetramethyl-3-[4-(trideuteriomethyl)phenyl]-4a,6,7,8a-tetrahydronaphthalen-2-yl]-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,13,15,17(32),19(31),20,22(27),28-nonaene (PubChem CID 167384796) has the molecular formula C72H91BN2O and a molecular weight of 1014.36 g/mol. Its IUPAC name is 5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-1,2,6,7-tetrahydronaphthalen-2-yl)-12-[5,5,8,8-tetramethyl-3-[4-(trideuteriomethyl)phenyl]-4a,6,7,8a-tetrahydronaphthalen-2-yl]-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,13,15,17(32),19(31),20,22(27),28-nonaene.

Molecular Properties

• Compound Name: 5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-1,2,6,7-tetrahydronaphthalen-2-yl)-12-[5,5,8,8-tetramethyl-3-[4-(trideuteriomethyl)phenyl]-4a,6,7,8a-tetrahydronaphthalen-2-yl]-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,13,15,17(32),19(31),20,22(27),28-nonaene
• PubChem CID: 167384796
• Molecular Formula: C72H91BN2O
• Molecular Weight: 1014.36 g/mol
• Exact Mass: 1013.74
• IUPAC Name: 5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-1,2,6,7-tetrahydronaphthalen-2-yl)-12-[5,5,8,8-tetramethyl-3-[4-(trideuteriomethyl)phenyl]-4a,6,7,8a-tetrahydronaphthalen-2-yl]-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,13,15,17(32),19(31),20,22(27),28-nonaene
• SMILES: [2H]C([2H])([2H])c1ccc(C2=CC3C(C=C2N2C4=C(C=C5C(C4)C(C)(C)CCC5(C)C)B4c5oc6cc7c(cc6c5N(C5C=CC6=C(C5)C(C)(C)CCC6(C)C)c5cc(C)cc2c54)C(C)(C)CCC7(C)C)C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C72H91BN2O/c1-42-19-21-44(22-20-42)46-36-50-53(70(13,14)30-27-67(50,7)8)39-57(46)75-58-40-54-52(69(11,12)29-31-71(54,15)16)38-56(58)73-62-59(33-43(2)34-60(62)75)74(45-23-24-48-49(35-45)66(5,6)26-25-65(48,3)4)63-47-37-51-55(41-61(47)76-64(63)73)72(17,18)32-28-68(51,9)10/h19-24,33-34,36-39,41,45,50,53-54H,25-32,35,40H2,1-18H3/i1D3
• InChIKey: YBFWRHWJAKPLJJ-FIBGUPNXSA-N
• XLogP: 18.40
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1014.36
LogP ≤ 5	18.40
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 5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-1,2,6,7-tetrahydronaphthalen-2-yl)-12-[5,5,8,8-tetramethyl-3-[4-(trideuteriomethyl)phenyl]-4a,6,7,8a-tetrahydronaphthalen-2-yl]-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,13,15,17(32),19(31),20,22(27),28-nonaene?

The IUPAC name of 5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-1,2,6,7-tetrahydronaphthalen-2-yl)-12-[5,5,8,8-tetramethyl-3-[4-(trideuteriomethyl)phenyl]-4a,6,7,8a-tetrahydronaphthalen-2-yl]-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,13,15,17(32),19(31),20,22(27),28-nonaene (CID 167384796) is 5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-1,2,6,7-tetrahydronaphthalen-2-yl)-12-[5,5,8,8-tetramethyl-3-[4-(trideuteriomethyl)phenyl]-4a,6,7,8a-tetrahydronaphthalen-2-yl]-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,13,15,17(32),19(31),20,22(27),28-nonaene.

What is the SMILES notation for 5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-1,2,6,7-tetrahydronaphthalen-2-yl)-12-[5,5,8,8-tetramethyl-3-[4-(trideuteriomethyl)phenyl]-4a,6,7,8a-tetrahydronaphthalen-2-yl]-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,13,15,17(32),19(31),20,22(27),28-nonaene?

The canonical SMILES for 5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-1,2,6,7-tetrahydronaphthalen-2-yl)-12-[5,5,8,8-tetramethyl-3-[4-(trideuteriomethyl)phenyl]-4a,6,7,8a-tetrahydronaphthalen-2-yl]-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,13,15,17(32),19(31),20,22(27),28-nonaene is [2H]C([2H])([2H])c1ccc(C2=CC3C(C=C2N2C4=C(C=C5C(C4)C(C)(C)CCC5(C)C)B4c5oc6cc7c(cc6c5N(C5C=CC6=C(C5)C(C)(C)CCC6(C)C)c5cc(C)cc2c54)C(C)(C)CCC7(C)C)C(C)(C)CCC3(C)C)cc1.

What is the InChIKey of 5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-1,2,6,7-tetrahydronaphthalen-2-yl)-12-[5,5,8,8-tetramethyl-3-[4-(trideuteriomethyl)phenyl]-4a,6,7,8a-tetrahydronaphthalen-2-yl]-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,13,15,17(32),19(31),20,22(27),28-nonaene?

The InChIKey is YBFWRHWJAKPLJJ-FIBGUPNXSA-N. The full InChI is InChI=1S/C72H91BN2O/c1-42-19-21-44(22-20-42)46-36-50-53(70(13,14)30-27-67(50,7)8)39-57(46)75-58-40-54-52(69(11,12)29-31-71(54,15)16)38-56(58)73-62-59(33-43(2)34-60(62)75)74(45-23-24-48-49(35-45)66(5,6)26-25-65(48,3)4)63-47-37-51-55(41-61(47)76-64(63)73)72(17,18)32-28-68(51,9)10/h19-24,33-34,36-39,41,45,50,53-54H,25-32,35,40H2,1-18H3/i1D3.

What are the key properties of 5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-1,2,6,7-tetrahydronaphthalen-2-yl)-12-[5,5,8,8-tetramethyl-3-[4-(trideuteriomethyl)phenyl]-4a,6,7,8a-tetrahydronaphthalen-2-yl]-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,13,15,17(32),19(31),20,22(27),28-nonaene?

5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-1,2,6,7-tetrahydronaphthalen-2-yl)-12-[5,5,8,8-tetramethyl-3-[4-(trideuteriomethyl)phenyl]-4a,6,7,8a-tetrahydronaphthalen-2-yl]-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,13,15,17(32),19(31),20,22(27),28-nonaene has a molecular weight of 1014.36 g/mol, XLogP of 18.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-1,2,6,7-tetrahydronaphthalen-2-yl)-12-[5,5,8,8-tetramethyl-3-[4-(trideuteriomethyl)phenyl]-4a,6,7,8a-tetrahydronaphthalen-2-yl]-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,13,15,17(32),19(31),20,22(27),28-nonaene is sourced from PubChem (CID 167384796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).