15,22-ditert-butyl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-[5,5,8,8-tetramethyl-1-(2,3,4,5,6-pentadeuteriophenyl)-6,7-dihydronaphthalen-2-yl]-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene

C68H83BN2 — CID 166497658

About 15,22-ditert-butyl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-[5,5,8,8-tetramethyl-1-(2,3,4,5,6-pentadeuteriophenyl)-6,7-dihydronaphthalen-2-yl]-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene

15,22-ditert-butyl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-[5,5,8,8-tetramethyl-1-(2,3,4,5,6-pentadeuteriophenyl)-6,7-dihydronaphthalen-2-yl]-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene (PubChem CID 166497658) has the molecular formula C68H83BN2 and a molecular weight of 944.27 g/mol. Its IUPAC name is 15,22-ditert-butyl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-[5,5,8,8-tetramethyl-1-(2,3,4,5,6-pentadeuteriophenyl)-6,7-dihydronaphthalen-2-yl]-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene.

Molecular Properties

• Compound Name: 15,22-ditert-butyl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-[5,5,8,8-tetramethyl-1-(2,3,4,5,6-pentadeuteriophenyl)-6,7-dihydronaphthalen-2-yl]-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene
• PubChem CID: 166497658
• Molecular Formula: C68H83BN2
• Molecular Weight: 944.27 g/mol
• Exact Mass: 943.70
• IUPAC Name: 15,22-ditert-butyl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-[5,5,8,8-tetramethyl-1-(2,3,4,5,6-pentadeuteriophenyl)-6,7-dihydronaphthalen-2-yl]-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2c(N3c4ccc(C(C)(C)C)cc4B4c5cc6c(cc5N(c5ccc7c(c5)C(C)(C)CCC7(C)C)c5cc(C(C)(C)C)cc3c54)C(C)(C)CCC6(C)C)ccc3c2C(C)(C)CCC3(C)C)c([2H])c1[2H]
• InChI: InChI=1S/C68H83BN2/c1-61(2,3)43-24-28-53-51(36-43)69-52-40-49-50(67(15,16)33-32-66(49,13)14)41-55(52)70(45-25-26-46-48(39-45)65(11,12)31-30-63(46,7)8)56-37-44(62(4,5)6)38-57(60(56)69)71(53)54-29-27-47-59(58(54)42-22-20-19-21-23-42)68(17,18)35-34-64(47,9)10/h19-29,36-41H,30-35H2,1-18H3/i19D,20D,21D,22D,23D
• InChIKey: PWICCLZGJNWQJP-MIEZRAGMSA-N
• XLogP: 17.08
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.27
LogP ≤ 5	17.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15,22-ditert-butyl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-[5,5,8,8-tetramethyl-1-(2,3,4,5,6-pentadeuteriophenyl)-6,7-dihydronaphthalen-2-yl]-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

The IUPAC name of 15,22-ditert-butyl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-[5,5,8,8-tetramethyl-1-(2,3,4,5,6-pentadeuteriophenyl)-6,7-dihydronaphthalen-2-yl]-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene (CID 166497658) is 15,22-ditert-butyl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-[5,5,8,8-tetramethyl-1-(2,3,4,5,6-pentadeuteriophenyl)-6,7-dihydronaphthalen-2-yl]-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene.

What is the SMILES notation for 15,22-ditert-butyl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-[5,5,8,8-tetramethyl-1-(2,3,4,5,6-pentadeuteriophenyl)-6,7-dihydronaphthalen-2-yl]-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

The canonical SMILES for 15,22-ditert-butyl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-[5,5,8,8-tetramethyl-1-(2,3,4,5,6-pentadeuteriophenyl)-6,7-dihydronaphthalen-2-yl]-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene is [2H]c1c([2H])c([2H])c(-c2c(N3c4ccc(C(C)(C)C)cc4B4c5cc6c(cc5N(c5ccc7c(c5)C(C)(C)CCC7(C)C)c5cc(C(C)(C)C)cc3c54)C(C)(C)CCC6(C)C)ccc3c2C(C)(C)CCC3(C)C)c([2H])c1[2H].

What is the InChIKey of 15,22-ditert-butyl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-[5,5,8,8-tetramethyl-1-(2,3,4,5,6-pentadeuteriophenyl)-6,7-dihydronaphthalen-2-yl]-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

The InChIKey is PWICCLZGJNWQJP-MIEZRAGMSA-N. The full InChI is InChI=1S/C68H83BN2/c1-61(2,3)43-24-28-53-51(36-43)69-52-40-49-50(67(15,16)33-32-66(49,13)14)41-55(52)70(45-25-26-46-48(39-45)65(11,12)31-30-63(46,7)8)56-37-44(62(4,5)6)38-57(60(56)69)71(53)54-29-27-47-59(58(54)42-22-20-19-21-23-42)68(17,18)35-34-64(47,9)10/h19-29,36-41H,30-35H2,1-18H3/i19D,20D,21D,22D,23D.

What are the key properties of 15,22-ditert-butyl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-[5,5,8,8-tetramethyl-1-(2,3,4,5,6-pentadeuteriophenyl)-6,7-dihydronaphthalen-2-yl]-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

15,22-ditert-butyl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-[5,5,8,8-tetramethyl-1-(2,3,4,5,6-pentadeuteriophenyl)-6,7-dihydronaphthalen-2-yl]-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene has a molecular weight of 944.27 g/mol, XLogP of 17.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15,22-ditert-butyl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-[5,5,8,8-tetramethyl-1-(2,3,4,5,6-pentadeuteriophenyl)-6,7-dihydronaphthalen-2-yl]-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene is sourced from PubChem (CID 166497658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).