14-tert-butyl-10,28-bis(4-tert-butylphenyl)-10,28-diaza-17-boraheptacyclo[15.11.1.02,7.09,29.011,16.018,27.021,26]nonacosa-1(29),2,4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene;9,22-ditert-butyl-12-(3-tert-butylphenyl)-18-(4-tert-butylphenyl)-12,18-diaza-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;9,22-ditert-butyl-18-(4-tert-butylphenyl)-12-naphthalen-2-yl-12,18-diaza-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

C150H153B3N6 — CID 164993896

About 14-tert-butyl-10,28-bis(4-tert-butylphenyl)-10,28-diaza-17-boraheptacyclo[15.11.1.02,7.09,29.011,16.018,27.021,26]nonacosa-1(29),2,4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene;9,22-ditert-butyl-12-(3-tert-butylphenyl)-18-(4-tert-butylphenyl)-12,18-diaza-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;9,22-ditert-butyl-18-(4-tert-butylphenyl)-12-naphthalen-2-yl-12,18-diaza-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

14-tert-butyl-10,28-bis(4-tert-butylphenyl)-10,28-diaza-17-boraheptacyclo[15.11.1.02,7.09,29.011,16.018,27.021,26]nonacosa-1(29),2,4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene;9,22-ditert-butyl-12-(3-tert-butylphenyl)-18-(4-tert-butylphenyl)-12,18-diaza-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;9,22-ditert-butyl-18-(4-tert-butylphenyl)-12-naphthalen-2-yl-12,18-diaza-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 (PubChem CID 164993896) has the molecular formula C150H153B3N6 and a molecular weight of 2072.35 g/mol. Its IUPAC name is 14-tert-butyl-10,28-bis(4-tert-butylphenyl)-10,28-diaza-17-boraheptacyclo[15.11.1.02,7.09,29.011,16.018,27.021,26]nonacosa-1(29),2,4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene;9,22-ditert-butyl-12-(3-tert-butylphenyl)-18-(4-tert-butylphenyl)-12,18-diaza-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;9,22-ditert-butyl-18-(4-tert-butylphenyl)-12-naphthalen-2-yl-12,18-diaza-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.

Molecular Properties

• Compound Name: 14-tert-butyl-10,28-bis(4-tert-butylphenyl)-10,28-diaza-17-boraheptacyclo[15.11.1.02,7.09,29.011,16.018,27.021,26]nonacosa-1(29),2,4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene;9,22-ditert-butyl-12-(3-tert-butylphenyl)-18-(4-tert-butylphenyl)-12,18-diaza-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;9,22-ditert-butyl-18-(4-tert-butylphenyl)-12-naphthalen-2-yl-12,18-diaza-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
• PubChem CID: 164993896
• Molecular Formula: C150H153B3N6
• Molecular Weight: 2072.35 g/mol
• Exact Mass: 2071.24
• IUPAC Name: 14-tert-butyl-10,28-bis(4-tert-butylphenyl)-10,28-diaza-17-boraheptacyclo[15.11.1.02,7.09,29.011,16.018,27.021,26]nonacosa-1(29),2,4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene;9,22-ditert-butyl-12-(3-tert-butylphenyl)-18-(4-tert-butylphenyl)-12,18-diaza-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;9,22-ditert-butyl-18-(4-tert-butylphenyl)-12-naphthalen-2-yl-12,18-diaza-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
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c2cccc4N(c2ccc4ccccc4c2)c2cc(C(C)(C)C)c4ccccc4c23)cc1.CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c2cccc4N(c2cccc(C(C)(C)C)c2)c2cc(C(C)(C)C)c4ccccc4c23)cc1.CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4ccc5ccccc5c4N(c4ccc(C(C)(C)C)cc4)c4c3c2cc2ccccc42)cc1
• InChI: InChI=1S/2C50H49BN2.C50H55BN2/c1-48(2,3)34-19-24-37(25-20-34)52-43-29-23-36(50(7,8)9)31-42(43)51-41-28-18-32-14-10-12-16-39(32)46(41)53(38-26-21-35(22-27-38)49(4,5)6)47-40-17-13-11-15-33(40)30-44(52)45(47)51;1-48(2,3)34-22-26-36(27-23-34)52-42-28-24-35(49(4,5)6)30-41(42)51-46-39-18-13-12-17-38(39)40(50(7,8)9)31-45(46)53(44-20-14-19-43(52)47(44)51)37-25-21-32-15-10-11-16-33(32)29-37;1-47(2,3)32-23-26-35(27-24-32)52-41-28-25-34(49(7,8)9)30-40(41)51-45-38-20-14-13-19-37(38)39(50(10,11)12)31-44(45)53(43-22-16-21-42(52)46(43)51)36-18-15-17-33(29-36)48(4,5)6/h2*10-31H,1-9H3;13-31H,1-12H3
• InChIKey: HGRAOZONDMFRIE-UHFFFAOYSA-N
• XLogP: 36.05
• TPSA: 19.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2072.35
LogP ≤ 5	36.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-tert-butyl-10,28-bis(4-tert-butylphenyl)-10,28-diaza-17-boraheptacyclo[15.11.1.02,7.09,29.011,16.018,27.021,26]nonacosa-1(29),2,4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene;9,22-ditert-butyl-12-(3-tert-butylphenyl)-18-(4-tert-butylphenyl)-12,18-diaza-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;9,22-ditert-butyl-18-(4-tert-butylphenyl)-12-naphthalen-2-yl-12,18-diaza-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?

The IUPAC name of 14-tert-butyl-10,28-bis(4-tert-butylphenyl)-10,28-diaza-17-boraheptacyclo[15.11.1.02,7.09,29.011,16.018,27.021,26]nonacosa-1(29),2,4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene;9,22-ditert-butyl-12-(3-tert-butylphenyl)-18-(4-tert-butylphenyl)-12,18-diaza-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;9,22-ditert-butyl-18-(4-tert-butylphenyl)-12-naphthalen-2-yl-12,18-diaza-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 (CID 164993896) is 14-tert-butyl-10,28-bis(4-tert-butylphenyl)-10,28-diaza-17-boraheptacyclo[15.11.1.02,7.09,29.011,16.018,27.021,26]nonacosa-1(29),2,4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene;9,22-ditert-butyl-12-(3-tert-butylphenyl)-18-(4-tert-butylphenyl)-12,18-diaza-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;9,22-ditert-butyl-18-(4-tert-butylphenyl)-12-naphthalen-2-yl-12,18-diaza-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.

What is the SMILES notation for 14-tert-butyl-10,28-bis(4-tert-butylphenyl)-10,28-diaza-17-boraheptacyclo[15.11.1.02,7.09,29.011,16.018,27.021,26]nonacosa-1(29),2,4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene;9,22-ditert-butyl-12-(3-tert-butylphenyl)-18-(4-tert-butylphenyl)-12,18-diaza-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;9,22-ditert-butyl-18-(4-tert-butylphenyl)-12-naphthalen-2-yl-12,18-diaza-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?

The canonical SMILES for 14-tert-butyl-10,28-bis(4-tert-butylphenyl)-10,28-diaza-17-boraheptacyclo[15.11.1.02,7.09,29.011,16.018,27.021,26]nonacosa-1(29),2,4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene;9,22-ditert-butyl-12-(3-tert-butylphenyl)-18-(4-tert-butylphenyl)-12,18-diaza-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;9,22-ditert-butyl-18-(4-tert-butylphenyl)-12-naphthalen-2-yl-12,18-diaza-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 is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c2cccc4N(c2ccc4ccccc4c2)c2cc(C(C)(C)C)c4ccccc4c23)cc1.CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c2cccc4N(c2cccc(C(C)(C)C)c2)c2cc(C(C)(C)C)c4ccccc4c23)cc1.CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4ccc5ccccc5c4N(c4ccc(C(C)(C)C)cc4)c4c3c2cc2ccccc42)cc1.

What is the InChIKey of 14-tert-butyl-10,28-bis(4-tert-butylphenyl)-10,28-diaza-17-boraheptacyclo[15.11.1.02,7.09,29.011,16.018,27.021,26]nonacosa-1(29),2,4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene;9,22-ditert-butyl-12-(3-tert-butylphenyl)-18-(4-tert-butylphenyl)-12,18-diaza-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;9,22-ditert-butyl-18-(4-tert-butylphenyl)-12-naphthalen-2-yl-12,18-diaza-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?

The InChIKey is HGRAOZONDMFRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C50H49BN2.C50H55BN2/c1-48(2,3)34-19-24-37(25-20-34)52-43-29-23-36(50(7,8)9)31-42(43)51-41-28-18-32-14-10-12-16-39(32)46(41)53(38-26-21-35(22-27-38)49(4,5)6)47-40-17-13-11-15-33(40)30-44(52)45(47)51;1-48(2,3)34-22-26-36(27-23-34)52-42-28-24-35(49(4,5)6)30-41(42)51-46-39-18-13-12-17-38(39)40(50(7,8)9)31-45(46)53(44-20-14-19-43(52)47(44)51)37-25-21-32-15-10-11-16-33(32)29-37;1-47(2,3)32-23-26-35(27-24-32)52-41-28-25-34(49(7,8)9)30-40(41)51-45-38-20-14-13-19-37(38)39(50(10,11)12)31-44(45)53(43-22-16-21-42(52)46(43)51)36-18-15-17-33(29-36)48(4,5)6/h2*10-31H,1-9H3;13-31H,1-12H3.

What are the key properties of 14-tert-butyl-10,28-bis(4-tert-butylphenyl)-10,28-diaza-17-boraheptacyclo[15.11.1.02,7.09,29.011,16.018,27.021,26]nonacosa-1(29),2,4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene;9,22-ditert-butyl-12-(3-tert-butylphenyl)-18-(4-tert-butylphenyl)-12,18-diaza-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;9,22-ditert-butyl-18-(4-tert-butylphenyl)-12-naphthalen-2-yl-12,18-diaza-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?

14-tert-butyl-10,28-bis(4-tert-butylphenyl)-10,28-diaza-17-boraheptacyclo[15.11.1.02,7.09,29.011,16.018,27.021,26]nonacosa-1(29),2,4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene;9,22-ditert-butyl-12-(3-tert-butylphenyl)-18-(4-tert-butylphenyl)-12,18-diaza-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;9,22-ditert-butyl-18-(4-tert-butylphenyl)-12-naphthalen-2-yl-12,18-diaza-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 has a molecular weight of 2072.35 g/mol, XLogP of 36.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 14-tert-butyl-10,28-bis(4-tert-butylphenyl)-10,28-diaza-17-boraheptacyclo[15.11.1.02,7.09,29.011,16.018,27.021,26]nonacosa-1(29),2,4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene;9,22-ditert-butyl-12-(3-tert-butylphenyl)-18-(4-tert-butylphenyl)-12,18-diaza-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;9,22-ditert-butyl-18-(4-tert-butylphenyl)-12-naphthalen-2-yl-12,18-diaza-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 is sourced from PubChem (CID 164993896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).