15-tert-butyl-N,N,18-triphenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaen-9-amine;15-tert-butyl-N,N,22-triphenyl-18-(4-phenylphenyl)-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine;15-methyl-9-N,9-N,21-N,21-N,18-pentakis-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene-9,21-diamine;15-methyl-N,N,18-triphenyl-12-oxa-18-aza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaen-9-amine

C198H147B4N9O4 — CID 160799098

About 15-tert-butyl-N,N,18-triphenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaen-9-amine;15-tert-butyl-N,N,22-triphenyl-18-(4-phenylphenyl)-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine;15-methyl-9-N,9-N,21-N,21-N,18-pentakis-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene-9,21-diamine;15-methyl-N,N,18-triphenyl-12-oxa-18-aza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaen-9-amine

15-tert-butyl-N,N,18-triphenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaen-9-amine;15-tert-butyl-N,N,22-triphenyl-18-(4-phenylphenyl)-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine;15-methyl-9-N,9-N,21-N,21-N,18-pentakis-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene-9,21-diamine;15-methyl-N,N,18-triphenyl-12-oxa-18-aza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaen-9-amine (PubChem CID 160799098) has the molecular formula C198H147B4N9O4 and a molecular weight of 2759.66 g/mol. Its IUPAC name is 15-tert-butyl-N,N,18-triphenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaen-9-amine;15-tert-butyl-N,N,22-triphenyl-18-(4-phenylphenyl)-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine;15-methyl-9-N,9-N,21-N,21-N,18-pentakis-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene-9,21-diamine;15-methyl-N,N,18-triphenyl-12-oxa-18-aza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaen-9-amine.

Molecular Properties

• Compound Name: 15-tert-butyl-N,N,18-triphenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaen-9-amine;15-tert-butyl-N,N,22-triphenyl-18-(4-phenylphenyl)-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine;15-methyl-9-N,9-N,21-N,21-N,18-pentakis-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene-9,21-diamine;15-methyl-N,N,18-triphenyl-12-oxa-18-aza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaen-9-amine
• PubChem CID: 160799098
• Molecular Formula: C198H147B4N9O4
• Molecular Weight: 2759.66 g/mol
• Exact Mass: 2758.19
• IUPAC Name: 15-tert-butyl-N,N,18-triphenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaen-9-amine;15-tert-butyl-N,N,22-triphenyl-18-(4-phenylphenyl)-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine;15-methyl-9-N,9-N,21-N,21-N,18-pentakis-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene-9,21-diamine;15-methyl-N,N,18-triphenyl-12-oxa-18-aza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaen-9-amine
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1ccc(-c4ccccc4)cc1)c1ccc(-c4ccccc4)cc1B3c1c(cc(N(c3ccccc3)c3ccccc3)c3ccccc13)O2.CC(C)(C)c1cc2c3c(c1)N(c1ccccc1)c1ccccc1B3c1c(cc(N(c3ccccc3)c3ccccc3)c3ccccc13)O2.Cc1cc2c3c(c1)N(c1ccccc1)c1cc(N(c4ccccc4)c4ccccc4)ccc1B3c1c(cc(N(c3ccccc3)c3ccccc3)c3ccccc13)O2.Cc1cc2c3c(c1)N(c1ccccc1)c1ccc4ccccc4c1B3c1c(cc(N(c3ccccc3)c3ccccc3)c3ccccc13)O2
• InChI: InChI=1S/C56H43BN2O.C53H38BN3O.C45H31BN2O.C44H35BN2O/c1-56(2,3)42-35-51-55-52(36-42)60-53-37-50(58(43-22-12-6-13-23-43)44-24-14-7-15-25-44)46-26-16-17-27-47(46)54(53)57(55)48-34-41(39-20-10-5-11-21-39)30-33-49(48)59(51)45-31-28-40(29-32-45)38-18-8-4-9-19-38;1-37-33-49-53-50(34-37)58-51-36-47(56(40-23-11-4-12-24-40)41-25-13-5-14-26-41)44-29-17-18-30-45(44)52(51)54(53)46-32-31-43(35-48(46)57(49)42-27-15-6-16-28-42)55(38-19-7-2-8-20-38)39-21-9-3-10-22-39;1-30-27-40-45-41(28-30)49-42-29-39(47(32-16-5-2-6-17-32)33-18-7-3-8-19-33)36-23-13-14-24-37(36)44(42)46(45)43-35-22-12-11-15-31(35)25-26-38(43)48(40)34-20-9-4-10-21-34;1-44(2,3)30-27-39-43-40(28-30)48-41-29-38(46(31-17-7-4-8-18-31)32-19-9-5-10-20-32)34-23-13-14-24-35(34)42(41)45(43)36-25-15-16-26-37(36)47(39)33-21-11-6-12-22-33/h4-37H,1-3H3;2-36H,1H3;2-29H,1H3;4-29H,1-3H3
• InChIKey: SCVBSQMXTMLZHQ-UHFFFAOYSA-N
• XLogP: 46.03
• TPSA: 66.08 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 215
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2759.66
LogP ≤ 5	46.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-tert-butyl-N,N,18-triphenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaen-9-amine;15-tert-butyl-N,N,22-triphenyl-18-(4-phenylphenyl)-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine;15-methyl-9-N,9-N,21-N,21-N,18-pentakis-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene-9,21-diamine;15-methyl-N,N,18-triphenyl-12-oxa-18-aza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaen-9-amine?

The IUPAC name of 15-tert-butyl-N,N,18-triphenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaen-9-amine;15-tert-butyl-N,N,22-triphenyl-18-(4-phenylphenyl)-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine;15-methyl-9-N,9-N,21-N,21-N,18-pentakis-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene-9,21-diamine;15-methyl-N,N,18-triphenyl-12-oxa-18-aza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaen-9-amine (CID 160799098) is 15-tert-butyl-N,N,18-triphenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaen-9-amine;15-tert-butyl-N,N,22-triphenyl-18-(4-phenylphenyl)-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine;15-methyl-9-N,9-N,21-N,21-N,18-pentakis-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene-9,21-diamine;15-methyl-N,N,18-triphenyl-12-oxa-18-aza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaen-9-amine.

What is the SMILES notation for 15-tert-butyl-N,N,18-triphenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaen-9-amine;15-tert-butyl-N,N,22-triphenyl-18-(4-phenylphenyl)-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine;15-methyl-9-N,9-N,21-N,21-N,18-pentakis-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene-9,21-diamine;15-methyl-N,N,18-triphenyl-12-oxa-18-aza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaen-9-amine?

The canonical SMILES for 15-tert-butyl-N,N,18-triphenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaen-9-amine;15-tert-butyl-N,N,22-triphenyl-18-(4-phenylphenyl)-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine;15-methyl-9-N,9-N,21-N,21-N,18-pentakis-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene-9,21-diamine;15-methyl-N,N,18-triphenyl-12-oxa-18-aza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaen-9-amine is CC(C)(C)c1cc2c3c(c1)N(c1ccc(-c4ccccc4)cc1)c1ccc(-c4ccccc4)cc1B3c1c(cc(N(c3ccccc3)c3ccccc3)c3ccccc13)O2.CC(C)(C)c1cc2c3c(c1)N(c1ccccc1)c1ccccc1B3c1c(cc(N(c3ccccc3)c3ccccc3)c3ccccc13)O2.Cc1cc2c3c(c1)N(c1ccccc1)c1cc(N(c4ccccc4)c4ccccc4)ccc1B3c1c(cc(N(c3ccccc3)c3ccccc3)c3ccccc13)O2.Cc1cc2c3c(c1)N(c1ccccc1)c1ccc4ccccc4c1B3c1c(cc(N(c3ccccc3)c3ccccc3)c3ccccc13)O2.

What is the InChIKey of 15-tert-butyl-N,N,18-triphenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaen-9-amine;15-tert-butyl-N,N,22-triphenyl-18-(4-phenylphenyl)-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine;15-methyl-9-N,9-N,21-N,21-N,18-pentakis-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene-9,21-diamine;15-methyl-N,N,18-triphenyl-12-oxa-18-aza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaen-9-amine?

The InChIKey is SCVBSQMXTMLZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H43BN2O.C53H38BN3O.C45H31BN2O.C44H35BN2O/c1-56(2,3)42-35-51-55-52(36-42)60-53-37-50(58(43-22-12-6-13-23-43)44-24-14-7-15-25-44)46-26-16-17-27-47(46)54(53)57(55)48-34-41(39-20-10-5-11-21-39)30-33-49(48)59(51)45-31-28-40(29-32-45)38-18-8-4-9-19-38;1-37-33-49-53-50(34-37)58-51-36-47(56(40-23-11-4-12-24-40)41-25-13-5-14-26-41)44-29-17-18-30-45(44)52(51)54(53)46-32-31-43(35-48(46)57(49)42-27-15-6-16-28-42)55(38-19-7-2-8-20-38)39-21-9-3-10-22-39;1-30-27-40-45-41(28-30)49-42-29-39(47(32-16-5-2-6-17-32)33-18-7-3-8-19-33)36-23-13-14-24-37(36)44(42)46(45)43-35-22-12-11-15-31(35)25-26-38(43)48(40)34-20-9-4-10-21-34;1-44(2,3)30-27-39-43-40(28-30)48-41-29-38(46(31-17-7-4-8-18-31)32-19-9-5-10-20-32)34-23-13-14-24-35(34)42(41)45(43)36-25-15-16-26-37(36)47(39)33-21-11-6-12-22-33/h4-37H,1-3H3;2-36H,1H3;2-29H,1H3;4-29H,1-3H3.

What are the key properties of 15-tert-butyl-N,N,18-triphenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaen-9-amine;15-tert-butyl-N,N,22-triphenyl-18-(4-phenylphenyl)-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine;15-methyl-9-N,9-N,21-N,21-N,18-pentakis-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene-9,21-diamine;15-methyl-N,N,18-triphenyl-12-oxa-18-aza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaen-9-amine?

15-tert-butyl-N,N,18-triphenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaen-9-amine;15-tert-butyl-N,N,22-triphenyl-18-(4-phenylphenyl)-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine;15-methyl-9-N,9-N,21-N,21-N,18-pentakis-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene-9,21-diamine;15-methyl-N,N,18-triphenyl-12-oxa-18-aza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaen-9-amine has a molecular weight of 2759.66 g/mol, XLogP of 46.03, 21 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-N,N,18-triphenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaen-9-amine;15-tert-butyl-N,N,22-triphenyl-18-(4-phenylphenyl)-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine;15-methyl-9-N,9-N,21-N,21-N,18-pentakis-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene-9,21-diamine;15-methyl-N,N,18-triphenyl-12-oxa-18-aza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaen-9-amine is sourced from PubChem (CID 160799098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).