4,19-ditert-butyl-11-methyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-[5,5,8,8-tetramethyl-3-(2-methylphenyl)-6,7-dihydronaphthalen-2-yl]-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene

C64H73BN2O — CID 163820631

About 4,19-ditert-butyl-11-methyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-[5,5,8,8-tetramethyl-3-(2-methylphenyl)-6,7-dihydronaphthalen-2-yl]-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene

4,19-ditert-butyl-11-methyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-[5,5,8,8-tetramethyl-3-(2-methylphenyl)-6,7-dihydronaphthalen-2-yl]-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene (PubChem CID 163820631) has the molecular formula C64H73BN2O and a molecular weight of 897.11 g/mol. Its IUPAC name is 4,19-ditert-butyl-11-methyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-[5,5,8,8-tetramethyl-3-(2-methylphenyl)-6,7-dihydronaphthalen-2-yl]-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene.

Molecular Properties

• Compound Name: 4,19-ditert-butyl-11-methyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-[5,5,8,8-tetramethyl-3-(2-methylphenyl)-6,7-dihydronaphthalen-2-yl]-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
• PubChem CID: 163820631
• Molecular Formula: C64H73BN2O
• Molecular Weight: 897.11 g/mol
• Exact Mass: 896.58
• IUPAC Name: 4,19-ditert-butyl-11-methyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-[5,5,8,8-tetramethyl-3-(2-methylphenyl)-6,7-dihydronaphthalen-2-yl]-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(oc4cc(C(C)(C)C)ccc14)B3c1cc(C(C)(C)C)ccc1N2c1cc2c(cc1-c1ccccc1C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C64H73BN2O/c1-38-31-53-56-54(32-38)67(52-37-49-48(63(13,14)29-30-64(49,15)16)36-45(52)43-20-18-17-19-39(43)2)51-26-22-40(59(3,4)5)33-50(51)65(56)58-57(44-24-21-41(60(6,7)8)34-55(44)68-58)66(53)42-23-25-46-47(35-42)62(11,12)28-27-61(46,9)10/h17-26,31-37H,27-30H2,1-16H3
• InChIKey: NVCAVJBANOQVPP-UHFFFAOYSA-N
• XLogP: 16.09
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.11
LogP ≤ 5	16.09
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 4,19-ditert-butyl-11-methyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-[5,5,8,8-tetramethyl-3-(2-methylphenyl)-6,7-dihydronaphthalen-2-yl]-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

The IUPAC name of 4,19-ditert-butyl-11-methyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-[5,5,8,8-tetramethyl-3-(2-methylphenyl)-6,7-dihydronaphthalen-2-yl]-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene (CID 163820631) is 4,19-ditert-butyl-11-methyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-[5,5,8,8-tetramethyl-3-(2-methylphenyl)-6,7-dihydronaphthalen-2-yl]-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene.

What is the SMILES notation for 4,19-ditert-butyl-11-methyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-[5,5,8,8-tetramethyl-3-(2-methylphenyl)-6,7-dihydronaphthalen-2-yl]-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

The canonical SMILES for 4,19-ditert-butyl-11-methyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-[5,5,8,8-tetramethyl-3-(2-methylphenyl)-6,7-dihydronaphthalen-2-yl]-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene is Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(oc4cc(C(C)(C)C)ccc14)B3c1cc(C(C)(C)C)ccc1N2c1cc2c(cc1-c1ccccc1C)C(C)(C)CCC2(C)C.

What is the InChIKey of 4,19-ditert-butyl-11-methyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-[5,5,8,8-tetramethyl-3-(2-methylphenyl)-6,7-dihydronaphthalen-2-yl]-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

The InChIKey is NVCAVJBANOQVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H73BN2O/c1-38-31-53-56-54(32-38)67(52-37-49-48(63(13,14)29-30-64(49,15)16)36-45(52)43-20-18-17-19-39(43)2)51-26-22-40(59(3,4)5)33-50(51)65(56)58-57(44-24-21-41(60(6,7)8)34-55(44)68-58)66(53)42-23-25-46-47(35-42)62(11,12)28-27-61(46,9)10/h17-26,31-37H,27-30H2,1-16H3.

What are the key properties of 4,19-ditert-butyl-11-methyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-[5,5,8,8-tetramethyl-3-(2-methylphenyl)-6,7-dihydronaphthalen-2-yl]-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

4,19-ditert-butyl-11-methyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-[5,5,8,8-tetramethyl-3-(2-methylphenyl)-6,7-dihydronaphthalen-2-yl]-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene has a molecular weight of 897.11 g/mol, XLogP of 16.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,19-ditert-butyl-11-methyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-[5,5,8,8-tetramethyl-3-(2-methylphenyl)-6,7-dihydronaphthalen-2-yl]-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene is sourced from PubChem (CID 163820631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).