4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-chloro-14-(3,5,5,8,8-pentamethyl-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(24),10,12,15(23),16(21),17,19-decaene

C53H60BClN2O — CID 164708497

About 4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-chloro-14-(3,5,5,8,8-pentamethyl-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(24),10,12,15(23),16(21),17,19-decaene

4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-chloro-14-(3,5,5,8,8-pentamethyl-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(24),10,12,15(23),16(21),17,19-decaene (PubChem CID 164708497) has the molecular formula C53H60BClN2O and a molecular weight of 787.34 g/mol. Its IUPAC name is 4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-chloro-14-(3,5,5,8,8-pentamethyl-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(24),10,12,15(23),16(21),17,19-decaene.

Molecular Properties

• Compound Name: 4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-chloro-14-(3,5,5,8,8-pentamethyl-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(24),10,12,15(23),16(21),17,19-decaene
• PubChem CID: 164708497
• Molecular Formula: C53H60BClN2O
• Molecular Weight: 787.34 g/mol
• Exact Mass: 786.45
• IUPAC Name: 4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-chloro-14-(3,5,5,8,8-pentamethyl-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(24),10,12,15(23),16(21),17,19-decaene
• SMILES: Cc1cc2c(cc1N1c3cc(Cl)cc4c3B(c3cc(C(C)(C)C)ccc3N4c3ccc(C(C)(C)C)cc3)c3oc4ccc(C(C)(C)C)cc4c31)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C53H60BClN2O/c1-31-25-38-39(53(13,14)24-23-52(38,11)12)30-42(31)57-44-29-35(55)28-43-46(44)54(48-47(57)37-26-33(50(5,6)7)18-22-45(37)58-48)40-27-34(51(8,9)10)17-21-41(40)56(43)36-19-15-32(16-20-36)49(2,3)4/h15-22,25-30H,23-24H2,1-14H3
• InChIKey: SUFBKUYRFDNMGB-UHFFFAOYSA-N
• XLogP: 13.72
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.34
LogP ≤ 5	13.72
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 4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-chloro-14-(3,5,5,8,8-pentamethyl-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(24),10,12,15(23),16(21),17,19-decaene?

The IUPAC name of 4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-chloro-14-(3,5,5,8,8-pentamethyl-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(24),10,12,15(23),16(21),17,19-decaene (CID 164708497) is 4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-chloro-14-(3,5,5,8,8-pentamethyl-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(24),10,12,15(23),16(21),17,19-decaene.

What is the SMILES notation for 4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-chloro-14-(3,5,5,8,8-pentamethyl-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(24),10,12,15(23),16(21),17,19-decaene?

The canonical SMILES for 4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-chloro-14-(3,5,5,8,8-pentamethyl-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(24),10,12,15(23),16(21),17,19-decaene is Cc1cc2c(cc1N1c3cc(Cl)cc4c3B(c3cc(C(C)(C)C)ccc3N4c3ccc(C(C)(C)C)cc3)c3oc4ccc(C(C)(C)C)cc4c31)C(C)(C)CCC2(C)C.

What is the InChIKey of 4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-chloro-14-(3,5,5,8,8-pentamethyl-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(24),10,12,15(23),16(21),17,19-decaene?

The InChIKey is SUFBKUYRFDNMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H60BClN2O/c1-31-25-38-39(53(13,14)24-23-52(38,11)12)30-42(31)57-44-29-35(55)28-43-46(44)54(48-47(57)37-26-33(50(5,6)7)18-22-45(37)58-48)40-27-34(51(8,9)10)17-21-41(40)56(43)36-19-15-32(16-20-36)49(2,3)4/h15-22,25-30H,23-24H2,1-14H3.

What are the key properties of 4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-chloro-14-(3,5,5,8,8-pentamethyl-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(24),10,12,15(23),16(21),17,19-decaene?

4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-chloro-14-(3,5,5,8,8-pentamethyl-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(24),10,12,15(23),16(21),17,19-decaene has a molecular weight of 787.34 g/mol, XLogP of 13.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-chloro-14-(3,5,5,8,8-pentamethyl-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(24),10,12,15(23),16(21),17,19-decaene is sourced from PubChem (CID 164708497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).