4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine;4,17-ditert-butyl-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6-trideuteriophenyl]-8-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6,16,18,19-hexadeuterio-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,17-ditert-butyl-8-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-14-[4-tert-butyl-2,3,5-trideuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5,6,16,18,19-hexadeuterio-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;23,24,25,26-tetradeuterio-5,5-dimethyl-N,N,21-tris(2,3,4,5,6-pentadeuteriophenyl)-15-phenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-8-amine

C225H230B4N10 — CID 158858750

About 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine;4,17-ditert-butyl-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6-trideuteriophenyl]-8-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6,16,18,19-hexadeuterio-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,17-ditert-butyl-8-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-14-[4-tert-butyl-2,3,5-trideuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5,6,16,18,19-hexadeuterio-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;23,24,25,26-tetradeuterio-5,5-dimethyl-N,N,21-tris(2,3,4,5,6-pentadeuteriophenyl)-15-phenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-8-amine

4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine;4,17-ditert-butyl-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6-trideuteriophenyl]-8-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6,16,18,19-hexadeuterio-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,17-ditert-butyl-8-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-14-[4-tert-butyl-2,3,5-trideuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5,6,16,18,19-hexadeuterio-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;23,24,25,26-tetradeuterio-5,5-dimethyl-N,N,21-tris(2,3,4,5,6-pentadeuteriophenyl)-15-phenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-8-amine (PubChem CID 158858750) has the molecular formula C225H230B4N10 and a molecular weight of 3186.05 g/mol. Its IUPAC name is 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine;4,17-ditert-butyl-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6-trideuteriophenyl]-8-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6,16,18,19-hexadeuterio-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,17-ditert-butyl-8-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-14-[4-tert-butyl-2,3,5-trideuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5,6,16,18,19-hexadeuterio-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;23,24,25,26-tetradeuterio-5,5-dimethyl-N,N,21-tris(2,3,4,5,6-pentadeuteriophenyl)-15-phenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-8-amine.

Molecular Properties

• Compound Name: 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine;4,17-ditert-butyl-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6-trideuteriophenyl]-8-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6,16,18,19-hexadeuterio-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,17-ditert-butyl-8-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-14-[4-tert-butyl-2,3,5-trideuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5,6,16,18,19-hexadeuterio-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;23,24,25,26-tetradeuterio-5,5-dimethyl-N,N,21-tris(2,3,4,5,6-pentadeuteriophenyl)-15-phenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-8-amine
• PubChem CID: 158858750
• Molecular Formula: C225H230B4N10
• Molecular Weight: 3186.05 g/mol
• Exact Mass: 3184.29
• IUPAC Name: 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine;4,17-ditert-butyl-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6-trideuteriophenyl]-8-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6,16,18,19-hexadeuterio-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,17-ditert-butyl-8-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-14-[4-tert-butyl-2,3,5-trideuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5,6,16,18,19-hexadeuterio-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;23,24,25,26-tetradeuterio-5,5-dimethyl-N,N,21-tris(2,3,4,5,6-pentadeuteriophenyl)-15-phenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-8-amine
• SMILES: [2H]c1c([2H])c(C(C)(C)C)c([2H])c2c1B1c3c(cc(C)cc3N2c2c([2H])c([2H])c(C(C)(C)C)c([2H])c2-c2c([2H])c([2H])c(C(C)(C)C)c([2H])c2[2H])N(c2c([2H])c([2H])c(C(C)(C)C)c([2H])c2[2H])c2c([2H])c([2H])c(C(C)(C)C)c([2H])c21.[2H]c1c([2H])c([2H])c(-c2c([2H])c(C(C)(C)C)c([2H])c([2H])c2N2c3cc(C)cc4c3B(c3c([2H])c(C(C)(C)C)c([2H])c([2H])c3N4c3c([2H])c([2H])c(C(C)(C)C)c([2H])c3[2H])c3c([2H])c([2H])c(C(C)(C)C)c([2H])c32)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c(N(c3cc4c5c(c3)N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3B5c3cc(C(C)(C)C)ccc3N4c3ccc(C(C)(C)C)cc3)c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2[2H])c([2H])c1[2H].[2H]c1c([2H])c([2H])c(N(c2ccc3c(c2)C(C)(C)c2cc4c(cc2-3)N(c2ccccc2)c2cccc3c2B4c2c([2H])c([2H])c([2H])c([2H])c2N3c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C64H66BN3.C57H67BN2.C53H59BN2.C51H38BN3/c1-61(2,3)45-26-32-50(33-27-45)67-56-36-30-47(63(7,8)9)39-54(56)65-55-40-48(64(10,11)12)31-37-57(55)68(51-34-28-46(29-35-51)62(4,5)6)59-42-53(41-58(67)60(59)65)66(49-23-17-14-18-24-49)52-25-19-22-44(38-52)43-20-15-13-16-21-43;1-36-31-50-52-51(32-36)60(47-29-24-40(55(8,9)10)33-44(47)37-17-19-38(20-18-37)53(2,3)4)49-35-42(57(14,15)16)23-28-45(49)58(52)46-34-41(56(11,12)13)25-30-48(46)59(50)43-26-21-39(22-27-43)54(5,6)7;1-34-29-47-49-48(30-34)56(44-27-22-37(51(5,6)7)31-41(44)35-17-15-14-16-18-35)46-33-39(53(11,12)13)21-26-42(46)54(49)43-32-38(52(8,9)10)23-28-45(43)55(47)40-24-19-36(20-25-40)50(2,3)4;1-51(2)42-32-39(53(35-18-7-3-8-19-35)36-20-9-4-10-21-36)30-31-40(42)41-33-49-45(34-43(41)51)52-44-26-15-16-27-46(44)54(37-22-11-5-12-23-37)47-28-17-29-48(50(47)52)55(49)38-24-13-6-14-25-38/h13-42H,1-12H3;17-35H,1-16H3;14-33H,1-13H3;3-34H,1-2H3/i13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,38D;17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,33D,34D,35D;14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,31D,32D,33D;3D,4D,5D,7D,8D,9D,10D,11D,12D,15D,16D,18D,19D,20D,21D,22D,23D,26D,27D
• InChIKey: JAJUWPHBUKXMKX-ANERFZMFSA-N
• XLogP: 54.81
• TPSA: 32.40 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 239
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3186.05
LogP ≤ 5	54.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine;4,17-ditert-butyl-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6-trideuteriophenyl]-8-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6,16,18,19-hexadeuterio-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,17-ditert-butyl-8-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-14-[4-tert-butyl-2,3,5-trideuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5,6,16,18,19-hexadeuterio-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;23,24,25,26-tetradeuterio-5,5-dimethyl-N,N,21-tris(2,3,4,5,6-pentadeuteriophenyl)-15-phenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-8-amine?

The IUPAC name of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine;4,17-ditert-butyl-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6-trideuteriophenyl]-8-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6,16,18,19-hexadeuterio-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,17-ditert-butyl-8-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-14-[4-tert-butyl-2,3,5-trideuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5,6,16,18,19-hexadeuterio-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;23,24,25,26-tetradeuterio-5,5-dimethyl-N,N,21-tris(2,3,4,5,6-pentadeuteriophenyl)-15-phenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-8-amine (CID 158858750) is 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine;4,17-ditert-butyl-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6-trideuteriophenyl]-8-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6,16,18,19-hexadeuterio-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,17-ditert-butyl-8-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-14-[4-tert-butyl-2,3,5-trideuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5,6,16,18,19-hexadeuterio-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;23,24,25,26-tetradeuterio-5,5-dimethyl-N,N,21-tris(2,3,4,5,6-pentadeuteriophenyl)-15-phenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-8-amine.

What is the SMILES notation for 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine;4,17-ditert-butyl-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6-trideuteriophenyl]-8-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6,16,18,19-hexadeuterio-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,17-ditert-butyl-8-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-14-[4-tert-butyl-2,3,5-trideuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5,6,16,18,19-hexadeuterio-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;23,24,25,26-tetradeuterio-5,5-dimethyl-N,N,21-tris(2,3,4,5,6-pentadeuteriophenyl)-15-phenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-8-amine?

The canonical SMILES for 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine;4,17-ditert-butyl-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6-trideuteriophenyl]-8-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6,16,18,19-hexadeuterio-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,17-ditert-butyl-8-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-14-[4-tert-butyl-2,3,5-trideuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5,6,16,18,19-hexadeuterio-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;23,24,25,26-tetradeuterio-5,5-dimethyl-N,N,21-tris(2,3,4,5,6-pentadeuteriophenyl)-15-phenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-8-amine is [2H]c1c([2H])c(C(C)(C)C)c([2H])c2c1B1c3c(cc(C)cc3N2c2c([2H])c([2H])c(C(C)(C)C)c([2H])c2-c2c([2H])c([2H])c(C(C)(C)C)c([2H])c2[2H])N(c2c([2H])c([2H])c(C(C)(C)C)c([2H])c2[2H])c2c([2H])c([2H])c(C(C)(C)C)c([2H])c21.[2H]c1c([2H])c([2H])c(-c2c([2H])c(C(C)(C)C)c([2H])c([2H])c2N2c3cc(C)cc4c3B(c3c([2H])c(C(C)(C)C)c([2H])c([2H])c3N4c3c([2H])c([2H])c(C(C)(C)C)c([2H])c3[2H])c3c([2H])c([2H])c(C(C)(C)C)c([2H])c32)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c(N(c3cc4c5c(c3)N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3B5c3cc(C(C)(C)C)ccc3N4c3ccc(C(C)(C)C)cc3)c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2[2H])c([2H])c1[2H].[2H]c1c([2H])c([2H])c(N(c2ccc3c(c2)C(C)(C)c2cc4c(cc2-3)N(c2ccccc2)c2cccc3c2B4c2c([2H])c([2H])c([2H])c([2H])c2N3c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H].

What is the InChIKey of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine;4,17-ditert-butyl-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6-trideuteriophenyl]-8-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6,16,18,19-hexadeuterio-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,17-ditert-butyl-8-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-14-[4-tert-butyl-2,3,5-trideuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5,6,16,18,19-hexadeuterio-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;23,24,25,26-tetradeuterio-5,5-dimethyl-N,N,21-tris(2,3,4,5,6-pentadeuteriophenyl)-15-phenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-8-amine?

The InChIKey is JAJUWPHBUKXMKX-ANERFZMFSA-N. The full InChI is InChI=1S/C64H66BN3.C57H67BN2.C53H59BN2.C51H38BN3/c1-61(2,3)45-26-32-50(33-27-45)67-56-36-30-47(63(7,8)9)39-54(56)65-55-40-48(64(10,11)12)31-37-57(55)68(51-34-28-46(29-35-51)62(4,5)6)59-42-53(41-58(67)60(59)65)66(49-23-17-14-18-24-49)52-25-19-22-44(38-52)43-20-15-13-16-21-43;1-36-31-50-52-51(32-36)60(47-29-24-40(55(8,9)10)33-44(47)37-17-19-38(20-18-37)53(2,3)4)49-35-42(57(14,15)16)23-28-45(49)58(52)46-34-41(56(11,12)13)25-30-48(46)59(50)43-26-21-39(22-27-43)54(5,6)7;1-34-29-47-49-48(30-34)56(44-27-22-37(51(5,6)7)31-41(44)35-17-15-14-16-18-35)46-33-39(53(11,12)13)21-26-42(46)54(49)43-32-38(52(8,9)10)23-28-45(43)55(47)40-24-19-36(20-25-40)50(2,3)4;1-51(2)42-32-39(53(35-18-7-3-8-19-35)36-20-9-4-10-21-36)30-31-40(42)41-33-49-45(34-43(41)51)52-44-26-15-16-27-46(44)54(37-22-11-5-12-23-37)47-28-17-29-48(50(47)52)55(49)38-24-13-6-14-25-38/h13-42H,1-12H3;17-35H,1-16H3;14-33H,1-13H3;3-34H,1-2H3/i13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,38D;17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,33D,34D,35D;14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,31D,32D,33D;3D,4D,5D,7D,8D,9D,10D,11D,12D,15D,16D,18D,19D,20D,21D,22D,23D,26D,27D.

What are the key properties of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine;4,17-ditert-butyl-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6-trideuteriophenyl]-8-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6,16,18,19-hexadeuterio-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,17-ditert-butyl-8-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-14-[4-tert-butyl-2,3,5-trideuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5,6,16,18,19-hexadeuterio-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;23,24,25,26-tetradeuterio-5,5-dimethyl-N,N,21-tris(2,3,4,5,6-pentadeuteriophenyl)-15-phenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-8-amine?

4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine;4,17-ditert-butyl-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6-trideuteriophenyl]-8-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6,16,18,19-hexadeuterio-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,17-ditert-butyl-8-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-14-[4-tert-butyl-2,3,5-trideuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5,6,16,18,19-hexadeuterio-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;23,24,25,26-tetradeuterio-5,5-dimethyl-N,N,21-tris(2,3,4,5,6-pentadeuteriophenyl)-15-phenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-8-amine has a molecular weight of 3186.05 g/mol, XLogP of 54.81, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine;4,17-ditert-butyl-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6-trideuteriophenyl]-8-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6,16,18,19-hexadeuterio-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,17-ditert-butyl-8-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-14-[4-tert-butyl-2,3,5-trideuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5,6,16,18,19-hexadeuterio-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;23,24,25,26-tetradeuterio-5,5-dimethyl-N,N,21-tris(2,3,4,5,6-pentadeuteriophenyl)-15-phenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-8-amine is sourced from PubChem (CID 158858750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).