4,18-ditert-butyl-8-(4-tert-butylphenyl)-N,N-diphenyl-14-(4-tritylphenyl)-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-11-amine;N,N,4,18-tetraphenyl-8-(4-phenylphenyl)-14-(4-tritylphenyl)-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-11-amine;N,N,8-triphenyl-14-(4-tritylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-amine

C213H168B3N9 — CID 165061674

About 4,18-ditert-butyl-8-(4-tert-butylphenyl)-N,N-diphenyl-14-(4-tritylphenyl)-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-11-amine;N,N,4,18-tetraphenyl-8-(4-phenylphenyl)-14-(4-tritylphenyl)-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-11-amine;N,N,8-triphenyl-14-(4-tritylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-amine

4,18-ditert-butyl-8-(4-tert-butylphenyl)-N,N-diphenyl-14-(4-tritylphenyl)-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-11-amine;N,N,4,18-tetraphenyl-8-(4-phenylphenyl)-14-(4-tritylphenyl)-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-11-amine;N,N,8-triphenyl-14-(4-tritylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-amine (PubChem CID 165061674) has the molecular formula C213H168B3N9 and a molecular weight of 2886.19 g/mol. Its IUPAC name is 4,18-ditert-butyl-8-(4-tert-butylphenyl)-N,N-diphenyl-14-(4-tritylphenyl)-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-11-amine;N,N,4,18-tetraphenyl-8-(4-phenylphenyl)-14-(4-tritylphenyl)-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-11-amine;N,N,8-triphenyl-14-(4-tritylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-amine.

Molecular Properties

• Compound Name: 4,18-ditert-butyl-8-(4-tert-butylphenyl)-N,N-diphenyl-14-(4-tritylphenyl)-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-11-amine;N,N,4,18-tetraphenyl-8-(4-phenylphenyl)-14-(4-tritylphenyl)-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-11-amine;N,N,8-triphenyl-14-(4-tritylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-amine
• PubChem CID: 165061674
• Molecular Formula: C213H168B3N9
• Molecular Weight: 2886.19 g/mol
• Exact Mass: 2884.37
• IUPAC Name: 4,18-ditert-butyl-8-(4-tert-butylphenyl)-N,N-diphenyl-14-(4-tritylphenyl)-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-11-amine;N,N,4,18-tetraphenyl-8-(4-phenylphenyl)-14-(4-tritylphenyl)-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-11-amine;N,N,8-triphenyl-14-(4-tritylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-amine
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc4)c4cc(N(c5ccccc5)c5ccccc5)cc2c43)cc1.c1ccc(-c2ccc(N3c4ccc(-c5ccccc5)cc4B4c5cc(-c6ccccc6)ccc5N(c5ccc(C(c6ccccc6)(c6ccccc6)c6ccccc6)cc5)c5cc(N(c6ccccc6)c6ccccc6)cc3c54)cc2)cc1.c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccc(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc2)c2ccccc2B4c2ccccc2N3c2ccccc2)cc1
• InChI: InChI=1S/C79H56BN3.C73H68BN3.C61H44BN3/c1-9-25-57(26-10-1)60-41-47-69(48-42-60)82-74-51-43-61(58-27-11-2-12-28-58)53-72(74)80-73-54-62(59-29-13-3-14-30-59)44-52-75(73)83(77-56-71(55-76(82)78(77)80)81(67-37-21-7-22-38-67)68-39-23-8-24-40-68)70-49-45-66(46-50-70)79(63-31-15-4-16-32-63,64-33-17-5-18-34-64)65-35-19-6-20-36-65;1-70(2,3)51-35-41-60(42-36-51)76-65-45-39-56(71(4,5)6)47-63(65)74-64-48-57(72(7,8)9)40-46-66(64)77(68-50-62(49-67(76)69(68)74)75(58-31-21-13-22-32-58)59-33-23-14-24-34-59)61-43-37-55(38-44-61)73(52-25-15-10-16-26-52,53-27-17-11-18-28-53)54-29-19-12-20-30-54;1-7-23-45(24-8-1)61(46-25-9-2-10-26-46,47-27-11-3-12-28-47)48-39-41-52(42-40-48)65-57-38-22-20-36-55(57)62-54-35-19-21-37-56(54)64(51-33-17-6-18-34-51)58-43-53(44-59(65)60(58)62)63(49-29-13-4-14-30-49)50-31-15-5-16-32-50/h1-56H;10-50H,1-9H3;1-44H
• InChIKey: RHSGQHFDILKYPK-UHFFFAOYSA-N
• XLogP: 49.76
• TPSA: 29.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 30
• Heavy Atoms: 225
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2886.19
LogP ≤ 5	49.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,18-ditert-butyl-8-(4-tert-butylphenyl)-N,N-diphenyl-14-(4-tritylphenyl)-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-11-amine;N,N,4,18-tetraphenyl-8-(4-phenylphenyl)-14-(4-tritylphenyl)-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-11-amine;N,N,8-triphenyl-14-(4-tritylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-amine?

The IUPAC name of 4,18-ditert-butyl-8-(4-tert-butylphenyl)-N,N-diphenyl-14-(4-tritylphenyl)-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-11-amine;N,N,4,18-tetraphenyl-8-(4-phenylphenyl)-14-(4-tritylphenyl)-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-11-amine;N,N,8-triphenyl-14-(4-tritylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-amine (CID 165061674) is 4,18-ditert-butyl-8-(4-tert-butylphenyl)-N,N-diphenyl-14-(4-tritylphenyl)-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-11-amine;N,N,4,18-tetraphenyl-8-(4-phenylphenyl)-14-(4-tritylphenyl)-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-11-amine;N,N,8-triphenyl-14-(4-tritylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-amine.

What is the SMILES notation for 4,18-ditert-butyl-8-(4-tert-butylphenyl)-N,N-diphenyl-14-(4-tritylphenyl)-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-11-amine;N,N,4,18-tetraphenyl-8-(4-phenylphenyl)-14-(4-tritylphenyl)-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-11-amine;N,N,8-triphenyl-14-(4-tritylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-amine?

The canonical SMILES for 4,18-ditert-butyl-8-(4-tert-butylphenyl)-N,N-diphenyl-14-(4-tritylphenyl)-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-11-amine;N,N,4,18-tetraphenyl-8-(4-phenylphenyl)-14-(4-tritylphenyl)-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-11-amine;N,N,8-triphenyl-14-(4-tritylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-amine is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc4)c4cc(N(c5ccccc5)c5ccccc5)cc2c43)cc1.c1ccc(-c2ccc(N3c4ccc(-c5ccccc5)cc4B4c5cc(-c6ccccc6)ccc5N(c5ccc(C(c6ccccc6)(c6ccccc6)c6ccccc6)cc5)c5cc(N(c6ccccc6)c6ccccc6)cc3c54)cc2)cc1.c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccc(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc2)c2ccccc2B4c2ccccc2N3c2ccccc2)cc1.

What is the InChIKey of 4,18-ditert-butyl-8-(4-tert-butylphenyl)-N,N-diphenyl-14-(4-tritylphenyl)-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-11-amine;N,N,4,18-tetraphenyl-8-(4-phenylphenyl)-14-(4-tritylphenyl)-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-11-amine;N,N,8-triphenyl-14-(4-tritylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-amine?

The InChIKey is RHSGQHFDILKYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H56BN3.C73H68BN3.C61H44BN3/c1-9-25-57(26-10-1)60-41-47-69(48-42-60)82-74-51-43-61(58-27-11-2-12-28-58)53-72(74)80-73-54-62(59-29-13-3-14-30-59)44-52-75(73)83(77-56-71(55-76(82)78(77)80)81(67-37-21-7-22-38-67)68-39-23-8-24-40-68)70-49-45-66(46-50-70)79(63-31-15-4-16-32-63,64-33-17-5-18-34-64)65-35-19-6-20-36-65;1-70(2,3)51-35-41-60(42-36-51)76-65-45-39-56(71(4,5)6)47-63(65)74-64-48-57(72(7,8)9)40-46-66(64)77(68-50-62(49-67(76)69(68)74)75(58-31-21-13-22-32-58)59-33-23-14-24-34-59)61-43-37-55(38-44-61)73(52-25-15-10-16-26-52,53-27-17-11-18-28-53)54-29-19-12-20-30-54;1-7-23-45(24-8-1)61(46-25-9-2-10-26-46,47-27-11-3-12-28-47)48-39-41-52(42-40-48)65-57-38-22-20-36-55(57)62-54-35-19-21-37-56(54)64(51-33-17-6-18-34-51)58-43-53(44-59(65)60(58)62)63(49-29-13-4-14-30-49)50-31-15-5-16-32-50/h1-56H;10-50H,1-9H3;1-44H.

What are the key properties of 4,18-ditert-butyl-8-(4-tert-butylphenyl)-N,N-diphenyl-14-(4-tritylphenyl)-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-11-amine;N,N,4,18-tetraphenyl-8-(4-phenylphenyl)-14-(4-tritylphenyl)-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-11-amine;N,N,8-triphenyl-14-(4-tritylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-amine?

4,18-ditert-butyl-8-(4-tert-butylphenyl)-N,N-diphenyl-14-(4-tritylphenyl)-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-11-amine;N,N,4,18-tetraphenyl-8-(4-phenylphenyl)-14-(4-tritylphenyl)-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-11-amine;N,N,8-triphenyl-14-(4-tritylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-amine has a molecular weight of 2886.19 g/mol, XLogP of 49.76, 30 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-8-(4-tert-butylphenyl)-N,N-diphenyl-14-(4-tritylphenyl)-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-11-amine;N,N,4,18-tetraphenyl-8-(4-phenylphenyl)-14-(4-tritylphenyl)-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-11-amine;N,N,8-triphenyl-14-(4-tritylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-amine is sourced from PubChem (CID 165061674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).