18-tert-butyl-5,11-dimethyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-(5,5,8,8-tetramethyl-3-phenyl-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

C60H65BN2O — CID 167371538

About 18-tert-butyl-5,11-dimethyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-(5,5,8,8-tetramethyl-3-phenyl-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

18-tert-butyl-5,11-dimethyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-(5,5,8,8-tetramethyl-3-phenyl-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 167371538) has the molecular formula C60H65BN2O and a molecular weight of 841.00 g/mol. Its IUPAC name is 18-tert-butyl-5,11-dimethyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-(5,5,8,8-tetramethyl-3-phenyl-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: 18-tert-butyl-5,11-dimethyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-(5,5,8,8-tetramethyl-3-phenyl-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: 167371538
• Molecular Formula: C60H65BN2O
• Molecular Weight: 841.00 g/mol
• Exact Mass: 840.52
• IUPAC Name: 18-tert-butyl-5,11-dimethyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-(5,5,8,8-tetramethyl-3-phenyl-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: Cc1ccc2c(c1)N(c1cc3c(cc1-c1ccccc1)C(C)(C)CCC3(C)C)c1cc(C)cc3c1B2c1oc2ccc(C(C)(C)C)cc2c1N3c1ccc2c(c1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C60H65BN2O/c1-36-19-23-47-49(29-36)63(48-35-46-45(59(10,11)27-28-60(46,12)13)34-41(48)38-17-15-14-16-18-38)51-31-37(2)30-50-53(51)61(47)55-54(42-32-39(56(3,4)5)20-24-52(42)64-55)62(50)40-21-22-43-44(33-40)58(8,9)26-25-57(43,6)7/h14-24,29-35H,25-28H2,1-13H3
• InChIKey: LGAGKBYRLDITBD-UHFFFAOYSA-N
• XLogP: 14.79
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.00
LogP ≤ 5	14.79
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-5,11-dimethyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-(5,5,8,8-tetramethyl-3-phenyl-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 18-tert-butyl-5,11-dimethyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-(5,5,8,8-tetramethyl-3-phenyl-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 167371538) is 18-tert-butyl-5,11-dimethyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-(5,5,8,8-tetramethyl-3-phenyl-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 18-tert-butyl-5,11-dimethyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-(5,5,8,8-tetramethyl-3-phenyl-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 18-tert-butyl-5,11-dimethyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-(5,5,8,8-tetramethyl-3-phenyl-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 Cc1ccc2c(c1)N(c1cc3c(cc1-c1ccccc1)C(C)(C)CCC3(C)C)c1cc(C)cc3c1B2c1oc2ccc(C(C)(C)C)cc2c1N3c1ccc2c(c1)C(C)(C)CCC2(C)C.

What is the InChIKey of 18-tert-butyl-5,11-dimethyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-(5,5,8,8-tetramethyl-3-phenyl-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 LGAGKBYRLDITBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H65BN2O/c1-36-19-23-47-49(29-36)63(48-35-46-45(59(10,11)27-28-60(46,12)13)34-41(48)38-17-15-14-16-18-38)51-31-37(2)30-50-53(51)61(47)55-54(42-32-39(56(3,4)5)20-24-52(42)64-55)62(50)40-21-22-43-44(33-40)58(8,9)26-25-57(43,6)7/h14-24,29-35H,25-28H2,1-13H3.

What are the key properties of 18-tert-butyl-5,11-dimethyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-(5,5,8,8-tetramethyl-3-phenyl-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?

18-tert-butyl-5,11-dimethyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-(5,5,8,8-tetramethyl-3-phenyl-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 841.00 g/mol, XLogP of 14.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-5,11-dimethyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-(5,5,8,8-tetramethyl-3-phenyl-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 167371538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).