8-(4-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)-4-phenylphenyl]-11-methyl-N,N,18-triphenyl-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-nonaen-5-amine;8-[2-(3-tert-butylphenyl)-4-phenylphenyl]-11-methyl-4,18-diphenyl-14-(4-phenylphenyl)-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-nonaene;4,18-ditert-butyl-8-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-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-nonaene

C191H178B3N7 — CID 159389924

About 8-(4-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)-4-phenylphenyl]-11-methyl-N,N,18-triphenyl-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-nonaen-5-amine;8-[2-(3-tert-butylphenyl)-4-phenylphenyl]-11-methyl-4,18-diphenyl-14-(4-phenylphenyl)-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-nonaene;4,18-ditert-butyl-8-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-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-nonaene

8-(4-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)-4-phenylphenyl]-11-methyl-N,N,18-triphenyl-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-nonaen-5-amine;8-[2-(3-tert-butylphenyl)-4-phenylphenyl]-11-methyl-4,18-diphenyl-14-(4-phenylphenyl)-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-nonaene;4,18-ditert-butyl-8-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-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-nonaene (PubChem CID 159389924) has the molecular formula C191H178B3N7 and a molecular weight of 2604.01 g/mol. Its IUPAC name is 8-(4-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)-4-phenylphenyl]-11-methyl-N,N,18-triphenyl-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-nonaen-5-amine;8-[2-(3-tert-butylphenyl)-4-phenylphenyl]-11-methyl-4,18-diphenyl-14-(4-phenylphenyl)-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-nonaene;4,18-ditert-butyl-8-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-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-nonaene.

Molecular Properties

• Compound Name: 8-(4-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)-4-phenylphenyl]-11-methyl-N,N,18-triphenyl-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-nonaen-5-amine;8-[2-(3-tert-butylphenyl)-4-phenylphenyl]-11-methyl-4,18-diphenyl-14-(4-phenylphenyl)-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-nonaene;4,18-ditert-butyl-8-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-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-nonaene
• PubChem CID: 159389924
• Molecular Formula: C191H178B3N7
• Molecular Weight: 2604.01 g/mol
• Exact Mass: 2602.44
• IUPAC Name: 8-(4-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)-4-phenylphenyl]-11-methyl-N,N,18-triphenyl-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-nonaen-5-amine;8-[2-(3-tert-butylphenyl)-4-phenylphenyl]-11-methyl-4,18-diphenyl-14-(4-phenylphenyl)-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-nonaene;4,18-ditert-butyl-8-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-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-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(-c4ccccc4)cc1-c1ccc(C(C)(C)C)cc1)c1ccc(-c4ccccc4)cc1B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1ccc(C(C)(C)C)cc1.Cc1cc2c3c(c1)N(c1ccc(-c4ccccc4)cc1-c1cccc(C(C)(C)C)c1)c1ccc(-c4ccccc4)cc1B3c1cc(-c3ccccc3)ccc1N2c1ccc(-c2ccccc2)cc1.Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1cccc(C(C)(C)C)c1)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C69H60BN3.C65H51BN2.C57H67BN2/c1-47-42-65-67-66(43-47)73(62-40-30-51(48-20-12-8-13-21-48)44-59(62)50-28-32-53(33-29-50)68(2,3)4)63-41-31-52(49-22-14-9-15-23-49)45-61(63)70(67)60-39-38-58(71(55-24-16-10-17-25-55)56-26-18-11-19-27-56)46-64(60)72(65)57-36-34-54(35-37-57)69(5,6)7;1-44-38-62-64-63(39-44)68(59-35-30-50(46-20-11-6-12-21-46)41-56(59)53-26-17-27-54(40-53)65(2,3)4)61-37-32-52(48-24-15-8-16-25-48)43-58(61)66(64)57-42-51(47-22-13-7-14-23-47)31-36-60(57)67(62)55-33-28-49(29-34-55)45-18-9-5-10-19-45;1-36-30-50-52-51(31-36)60(47-27-22-40(55(8,9)10)33-44(47)37-18-17-19-39(32-37)54(5,6)7)49-29-24-42(57(14,15)16)35-46(49)58(52)45-34-41(56(11,12)13)23-28-48(45)59(50)43-25-20-38(21-26-43)53(2,3)4/h8-46H,1-7H3;5-43H,1-4H3;17-35H,1-16H3
• InChIKey: LLZBXDQUGLHLPE-UHFFFAOYSA-N
• XLogP: 47.09
• TPSA: 22.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2604.01
LogP ≤ 5	47.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(4-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)-4-phenylphenyl]-11-methyl-N,N,18-triphenyl-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-nonaen-5-amine;8-[2-(3-tert-butylphenyl)-4-phenylphenyl]-11-methyl-4,18-diphenyl-14-(4-phenylphenyl)-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-nonaene;4,18-ditert-butyl-8-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-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-nonaene?

The IUPAC name of 8-(4-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)-4-phenylphenyl]-11-methyl-N,N,18-triphenyl-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-nonaen-5-amine;8-[2-(3-tert-butylphenyl)-4-phenylphenyl]-11-methyl-4,18-diphenyl-14-(4-phenylphenyl)-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-nonaene;4,18-ditert-butyl-8-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-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-nonaene (CID 159389924) is 8-(4-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)-4-phenylphenyl]-11-methyl-N,N,18-triphenyl-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-nonaen-5-amine;8-[2-(3-tert-butylphenyl)-4-phenylphenyl]-11-methyl-4,18-diphenyl-14-(4-phenylphenyl)-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-nonaene;4,18-ditert-butyl-8-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-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-nonaene.

What is the SMILES notation for 8-(4-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)-4-phenylphenyl]-11-methyl-N,N,18-triphenyl-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-nonaen-5-amine;8-[2-(3-tert-butylphenyl)-4-phenylphenyl]-11-methyl-4,18-diphenyl-14-(4-phenylphenyl)-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-nonaene;4,18-ditert-butyl-8-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-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-nonaene?

The canonical SMILES for 8-(4-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)-4-phenylphenyl]-11-methyl-N,N,18-triphenyl-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-nonaen-5-amine;8-[2-(3-tert-butylphenyl)-4-phenylphenyl]-11-methyl-4,18-diphenyl-14-(4-phenylphenyl)-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-nonaene;4,18-ditert-butyl-8-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-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-nonaene is Cc1cc2c3c(c1)N(c1ccc(-c4ccccc4)cc1-c1ccc(C(C)(C)C)cc1)c1ccc(-c4ccccc4)cc1B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1ccc(C(C)(C)C)cc1.Cc1cc2c3c(c1)N(c1ccc(-c4ccccc4)cc1-c1cccc(C(C)(C)C)c1)c1ccc(-c4ccccc4)cc1B3c1cc(-c3ccccc3)ccc1N2c1ccc(-c2ccccc2)cc1.Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1cccc(C(C)(C)C)c1)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 8-(4-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)-4-phenylphenyl]-11-methyl-N,N,18-triphenyl-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-nonaen-5-amine;8-[2-(3-tert-butylphenyl)-4-phenylphenyl]-11-methyl-4,18-diphenyl-14-(4-phenylphenyl)-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-nonaene;4,18-ditert-butyl-8-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-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-nonaene?

The InChIKey is LLZBXDQUGLHLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H60BN3.C65H51BN2.C57H67BN2/c1-47-42-65-67-66(43-47)73(62-40-30-51(48-20-12-8-13-21-48)44-59(62)50-28-32-53(33-29-50)68(2,3)4)63-41-31-52(49-22-14-9-15-23-49)45-61(63)70(67)60-39-38-58(71(55-24-16-10-17-25-55)56-26-18-11-19-27-56)46-64(60)72(65)57-36-34-54(35-37-57)69(5,6)7;1-44-38-62-64-63(39-44)68(59-35-30-50(46-20-11-6-12-21-46)41-56(59)53-26-17-27-54(40-53)65(2,3)4)61-37-32-52(48-24-15-8-16-25-48)43-58(61)66(64)57-42-51(47-22-13-7-14-23-47)31-36-60(57)67(62)55-33-28-49(29-34-55)45-18-9-5-10-19-45;1-36-30-50-52-51(31-36)60(47-27-22-40(55(8,9)10)33-44(47)37-18-17-19-39(32-37)54(5,6)7)49-29-24-42(57(14,15)16)35-46(49)58(52)45-34-41(56(11,12)13)23-28-48(45)59(50)43-25-20-38(21-26-43)53(2,3)4/h8-46H,1-7H3;5-43H,1-4H3;17-35H,1-16H3.

What are the key properties of 8-(4-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)-4-phenylphenyl]-11-methyl-N,N,18-triphenyl-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-nonaen-5-amine;8-[2-(3-tert-butylphenyl)-4-phenylphenyl]-11-methyl-4,18-diphenyl-14-(4-phenylphenyl)-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-nonaene;4,18-ditert-butyl-8-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-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-nonaene?

8-(4-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)-4-phenylphenyl]-11-methyl-N,N,18-triphenyl-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-nonaen-5-amine;8-[2-(3-tert-butylphenyl)-4-phenylphenyl]-11-methyl-4,18-diphenyl-14-(4-phenylphenyl)-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-nonaene;4,18-ditert-butyl-8-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-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-nonaene has a molecular weight of 2604.01 g/mol, XLogP of 47.09, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)-4-phenylphenyl]-11-methyl-N,N,18-triphenyl-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-nonaen-5-amine;8-[2-(3-tert-butylphenyl)-4-phenylphenyl]-11-methyl-4,18-diphenyl-14-(4-phenylphenyl)-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-nonaene;4,18-ditert-butyl-8-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-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-nonaene is sourced from PubChem (CID 159389924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).