8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-5-N,5-N,17-N,17-N-tetraphenyl-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-5,17-diamine;8-(4-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)-4-phenylphenyl]-11-methyl-N,N,17-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;4,17-ditert-butyl-14-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-8-(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(21),10,12,15(20),16,18-nonaene

C199H196B3N9 — CID 161402430

About 8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-5-N,5-N,17-N,17-N-tetraphenyl-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-5,17-diamine;8-(4-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)-4-phenylphenyl]-11-methyl-N,N,17-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;4,17-ditert-butyl-14-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-8-(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(21),10,12,15(20),16,18-nonaene

8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-5-N,5-N,17-N,17-N-tetraphenyl-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-5,17-diamine;8-(4-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)-4-phenylphenyl]-11-methyl-N,N,17-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;4,17-ditert-butyl-14-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-8-(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(21),10,12,15(20),16,18-nonaene (PubChem CID 161402430) has the molecular formula C199H196B3N9 and a molecular weight of 2746.26 g/mol. Its IUPAC name is 8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-5-N,5-N,17-N,17-N-tetraphenyl-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-5,17-diamine;8-(4-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)-4-phenylphenyl]-11-methyl-N,N,17-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;4,17-ditert-butyl-14-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-8-(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(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-5-N,5-N,17-N,17-N-tetraphenyl-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-5,17-diamine;8-(4-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)-4-phenylphenyl]-11-methyl-N,N,17-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;4,17-ditert-butyl-14-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-8-(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(21),10,12,15(20),16,18-nonaene
• PubChem CID: 161402430
• Molecular Formula: C199H196B3N9
• Molecular Weight: 2746.26 g/mol
• Exact Mass: 2744.59
• IUPAC Name: 8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-5-N,5-N,17-N,17-N-tetraphenyl-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-5,17-diamine;8-(4-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)-4-phenylphenyl]-11-methyl-N,N,17-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;4,17-ditert-butyl-14-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-8-(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(21),10,12,15(20),16,18-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(-c4ccccc4)cc1-c1ccc(C(C)(C)C)cc1)c1cc(-c4ccccc4)ccc1B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1ccc(C(C)(C)C)cc1.Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccc(C(C)(C)C)cc1)c1cc(N(c4ccccc4)c4ccccc4)ccc1B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1ccc(C(C)(C)C)cc1.Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1cccc(C(C)(C)C)c1)c1cc(C(C)(C)C)ccc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C73H69BN4.C69H60BN3.C57H67BN2/c1-50-45-68-70-69(46-50)78(65-44-37-54(73(8,9)10)47-62(65)51-31-33-52(34-32-51)71(2,3)4)67-49-61(76(57-27-19-13-20-28-57)58-29-21-14-22-30-58)41-43-64(67)74(70)63-42-40-60(75(55-23-15-11-16-24-55)56-25-17-12-18-26-56)48-66(63)77(68)59-38-35-53(36-39-59)72(5,6)7;1-47-42-65-67-66(43-47)73(62-41-31-51(48-20-12-8-13-21-48)44-59(62)50-28-32-53(33-29-50)68(2,3)4)63-45-52(49-22-14-9-15-23-49)30-39-60(63)70(67)61-40-38-58(71(55-24-16-10-17-25-55)56-26-18-11-19-27-56)46-64(61)72(65)57-36-34-54(35-37-57)69(5,6)7;1-36-30-50-52-51(31-36)60(47-28-23-40(55(8,9)10)33-44(47)37-18-17-19-39(32-37)54(5,6)7)49-35-42(57(14,15)16)22-27-45(49)58(52)46-34-41(56(11,12)13)24-29-48(46)59(50)43-25-20-38(21-26-43)53(2,3)4/h11-49H,1-10H3;8-46H,1-7H3;17-35H,1-16H3
• InChIKey: VUKHFULLJWQSRM-UHFFFAOYSA-N
• XLogP: 49.95
• TPSA: 29.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 211
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2746.26
LogP ≤ 5	49.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-5-N,5-N,17-N,17-N-tetraphenyl-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-5,17-diamine;8-(4-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)-4-phenylphenyl]-11-methyl-N,N,17-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;4,17-ditert-butyl-14-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-8-(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(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-5-N,5-N,17-N,17-N-tetraphenyl-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-5,17-diamine;8-(4-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)-4-phenylphenyl]-11-methyl-N,N,17-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;4,17-ditert-butyl-14-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-8-(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(21),10,12,15(20),16,18-nonaene (CID 161402430) is 8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-5-N,5-N,17-N,17-N-tetraphenyl-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-5,17-diamine;8-(4-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)-4-phenylphenyl]-11-methyl-N,N,17-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;4,17-ditert-butyl-14-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-8-(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(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-5-N,5-N,17-N,17-N-tetraphenyl-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-5,17-diamine;8-(4-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)-4-phenylphenyl]-11-methyl-N,N,17-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;4,17-ditert-butyl-14-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-8-(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(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-5-N,5-N,17-N,17-N-tetraphenyl-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-5,17-diamine;8-(4-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)-4-phenylphenyl]-11-methyl-N,N,17-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;4,17-ditert-butyl-14-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-8-(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(21),10,12,15(20),16,18-nonaene is Cc1cc2c3c(c1)N(c1ccc(-c4ccccc4)cc1-c1ccc(C(C)(C)C)cc1)c1cc(-c4ccccc4)ccc1B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1ccc(C(C)(C)C)cc1.Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccc(C(C)(C)C)cc1)c1cc(N(c4ccccc4)c4ccccc4)ccc1B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1ccc(C(C)(C)C)cc1.Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1cccc(C(C)(C)C)c1)c1cc(C(C)(C)C)ccc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-5-N,5-N,17-N,17-N-tetraphenyl-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-5,17-diamine;8-(4-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)-4-phenylphenyl]-11-methyl-N,N,17-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;4,17-ditert-butyl-14-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-8-(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(21),10,12,15(20),16,18-nonaene?

The InChIKey is VUKHFULLJWQSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H69BN4.C69H60BN3.C57H67BN2/c1-50-45-68-70-69(46-50)78(65-44-37-54(73(8,9)10)47-62(65)51-31-33-52(34-32-51)71(2,3)4)67-49-61(76(57-27-19-13-20-28-57)58-29-21-14-22-30-58)41-43-64(67)74(70)63-42-40-60(75(55-23-15-11-16-24-55)56-25-17-12-18-26-56)48-66(63)77(68)59-38-35-53(36-39-59)72(5,6)7;1-47-42-65-67-66(43-47)73(62-41-31-51(48-20-12-8-13-21-48)44-59(62)50-28-32-53(33-29-50)68(2,3)4)63-45-52(49-22-14-9-15-23-49)30-39-60(63)70(67)61-40-38-58(71(55-24-16-10-17-25-55)56-26-18-11-19-27-56)46-64(61)72(65)57-36-34-54(35-37-57)69(5,6)7;1-36-30-50-52-51(31-36)60(47-28-23-40(55(8,9)10)33-44(47)37-18-17-19-39(32-37)54(5,6)7)49-35-42(57(14,15)16)22-27-45(49)58(52)46-34-41(56(11,12)13)24-29-48(46)59(50)43-25-20-38(21-26-43)53(2,3)4/h11-49H,1-10H3;8-46H,1-7H3;17-35H,1-16H3.

What are the key properties of 8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-5-N,5-N,17-N,17-N-tetraphenyl-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-5,17-diamine;8-(4-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)-4-phenylphenyl]-11-methyl-N,N,17-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;4,17-ditert-butyl-14-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-8-(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(21),10,12,15(20),16,18-nonaene?

8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-5-N,5-N,17-N,17-N-tetraphenyl-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-5,17-diamine;8-(4-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)-4-phenylphenyl]-11-methyl-N,N,17-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;4,17-ditert-butyl-14-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-8-(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(21),10,12,15(20),16,18-nonaene has a molecular weight of 2746.26 g/mol, XLogP of 49.95, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-5-N,5-N,17-N,17-N-tetraphenyl-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-5,17-diamine;8-(4-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)-4-phenylphenyl]-11-methyl-N,N,17-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;4,17-ditert-butyl-14-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-8-(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(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 161402430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).