18-tert-butyl-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-25-(trideuteriomethyl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene

C67H77BN2O — CID 167371660

About 18-tert-butyl-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-25-(trideuteriomethyl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene

18-tert-butyl-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-25-(trideuteriomethyl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene (PubChem CID 167371660) has the molecular formula C67H77BN2O and a molecular weight of 940.20 g/mol. Its IUPAC name is 18-tert-butyl-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-25-(trideuteriomethyl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene.

Molecular Properties

• Compound Name: 18-tert-butyl-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-25-(trideuteriomethyl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene
• PubChem CID: 167371660
• Molecular Formula: C67H77BN2O
• Molecular Weight: 940.20 g/mol
• Exact Mass: 939.63
• IUPAC Name: 18-tert-butyl-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-25-(trideuteriomethyl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene
• SMILES: [2H]C([2H])([2H])c1ccc2c(c1)B1c3oc4cc5c(cc4c3N(c3ccc4c(c3)C(C)(C)CCC4(C)C)c3cc(C(C)(C)C)cc(c31)N2c1cc2c(cc1-c1ccccc1)C(C)(C)CCC2(C)C)C(C)(C)CCC5(C)C
• InChI: InChI=1S/C67H77BN2O/c1-40-22-25-53-52(32-40)68-58-55(33-42(61(2,3)4)34-56(58)70(53)54-38-50-48(64(9,10)28-30-66(50,13)14)36-44(54)41-20-18-17-19-21-41)69(43-23-24-46-47(35-43)63(7,8)27-26-62(46,5)6)59-45-37-49-51(39-57(45)71-60(59)68)67(15,16)31-29-65(49,11)12/h17-25,32-39H,26-31H2,1-16H3/i1D3
• InChIKey: CPYVTMMOGDRVOJ-FIBGUPNXSA-N
• XLogP: 16.84
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.20
LogP ≤ 5	16.84
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-tert-butyl-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-25-(trideuteriomethyl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

The IUPAC name of 18-tert-butyl-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-25-(trideuteriomethyl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene (CID 167371660) is 18-tert-butyl-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-25-(trideuteriomethyl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene.

What is the SMILES notation for 18-tert-butyl-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-25-(trideuteriomethyl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

The canonical SMILES for 18-tert-butyl-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-25-(trideuteriomethyl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene is [2H]C([2H])([2H])c1ccc2c(c1)B1c3oc4cc5c(cc4c3N(c3ccc4c(c3)C(C)(C)CCC4(C)C)c3cc(C(C)(C)C)cc(c31)N2c1cc2c(cc1-c1ccccc1)C(C)(C)CCC2(C)C)C(C)(C)CCC5(C)C.

What is the InChIKey of 18-tert-butyl-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-25-(trideuteriomethyl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

The InChIKey is CPYVTMMOGDRVOJ-FIBGUPNXSA-N. The full InChI is InChI=1S/C67H77BN2O/c1-40-22-25-53-52(32-40)68-58-55(33-42(61(2,3)4)34-56(58)70(53)54-38-50-48(64(9,10)28-30-66(50,13)14)36-44(54)41-20-18-17-19-21-41)69(43-23-24-46-47(35-43)63(7,8)27-26-62(46,5)6)59-45-37-49-51(39-57(45)71-60(59)68)67(15,16)31-29-65(49,11)12/h17-25,32-39H,26-31H2,1-16H3/i1D3.

What are the key properties of 18-tert-butyl-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-25-(trideuteriomethyl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

18-tert-butyl-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-25-(trideuteriomethyl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene has a molecular weight of 940.20 g/mol, XLogP of 16.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-25-(trideuteriomethyl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene is sourced from PubChem (CID 167371660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).