19,31-diphenyl-1,19,31-triaza-12,24-diboradecacyclo[18.16.2.124,32.02,11.03,8.012,38.013,18.023,37.025,30.036,39]nonatriaconta-2(11),3,5,7,9,13,15,17,20(38),21,23(37),25,27,29,32(39),33,35-heptadecaene;8-naphthalen-2-yl-N,N,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N,N,14-triphenyl-8-triphenylen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine

C146H97B4N9 — CID 159516900

About 19,31-diphenyl-1,19,31-triaza-12,24-diboradecacyclo[18.16.2.124,32.02,11.03,8.012,38.013,18.023,37.025,30.036,39]nonatriaconta-2(11),3,5,7,9,13,15,17,20(38),21,23(37),25,27,29,32(39),33,35-heptadecaene;8-naphthalen-2-yl-N,N,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N,N,14-triphenyl-8-triphenylen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine

19,31-diphenyl-1,19,31-triaza-12,24-diboradecacyclo[18.16.2.124,32.02,11.03,8.012,38.013,18.023,37.025,30.036,39]nonatriaconta-2(11),3,5,7,9,13,15,17,20(38),21,23(37),25,27,29,32(39),33,35-heptadecaene;8-naphthalen-2-yl-N,N,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N,N,14-triphenyl-8-triphenylen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine (PubChem CID 159516900) has the molecular formula C146H97B4N9 and a molecular weight of 2020.69 g/mol. Its IUPAC name is 19,31-diphenyl-1,19,31-triaza-12,24-diboradecacyclo[18.16.2.124,32.02,11.03,8.012,38.013,18.023,37.025,30.036,39]nonatriaconta-2(11),3,5,7,9,13,15,17,20(38),21,23(37),25,27,29,32(39),33,35-heptadecaene;8-naphthalen-2-yl-N,N,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N,N,14-triphenyl-8-triphenylen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine.

Molecular Properties

• Compound Name: 19,31-diphenyl-1,19,31-triaza-12,24-diboradecacyclo[18.16.2.124,32.02,11.03,8.012,38.013,18.023,37.025,30.036,39]nonatriaconta-2(11),3,5,7,9,13,15,17,20(38),21,23(37),25,27,29,32(39),33,35-heptadecaene;8-naphthalen-2-yl-N,N,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N,N,14-triphenyl-8-triphenylen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine
• PubChem CID: 159516900
• Molecular Formula: C146H97B4N9
• Molecular Weight: 2020.69 g/mol
• Exact Mass: 2019.82
• IUPAC Name: 19,31-diphenyl-1,19,31-triaza-12,24-diboradecacyclo[18.16.2.124,32.02,11.03,8.012,38.013,18.023,37.025,30.036,39]nonatriaconta-2(11),3,5,7,9,13,15,17,20(38),21,23(37),25,27,29,32(39),33,35-heptadecaene;8-naphthalen-2-yl-N,N,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N,N,14-triphenyl-8-triphenylen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine
• SMILES: c1ccc(N(c2ccccc2)c2ccc3c(c2)N(c2ccc4c5ccccc5c5ccccc5c4c2)c2cccc4c2B3c2ccccc2N4c2ccccc2)cc1.c1ccc(N(c2ccccc2)c2ccc3c(c2)N(c2ccc4ccccc4c2)c2cccc4c2B3c2ccccc2N4c2ccccc2)cc1.c1ccc(N2c3ccccc3B3c4ccc5c6c4N(c4cccc2c43)c2c(ccc3ccccc23)B6c2ccccc2N5c2ccccc2)cc1
• InChI: InChI=1S/C54H36BN3.C46H29B2N3.C46H32BN3/c1-4-17-37(18-5-1)56(38-19-6-2-7-20-38)41-32-34-49-53(36-41)58(40-31-33-46-44-25-11-10-23-42(44)43-24-12-13-26-45(43)47(46)35-40)52-30-16-29-51-54(52)55(49)48-27-14-15-28-50(48)57(51)39-21-8-3-9-22-39;1-3-15-31(16-4-1)49-38-22-11-9-20-34(38)47-37-28-29-42-44-46(37)51(41-25-13-24-40(49)43(41)47)45-33-19-8-7-14-30(33)26-27-36(45)48(44)35-21-10-12-23-39(35)50(42)32-17-5-2-6-18-32;1-4-17-35(18-5-1)48(36-19-6-2-7-20-36)39-29-30-41-45(32-39)50(38-28-27-33-15-10-11-16-34(33)31-38)44-26-14-25-43-46(44)47(41)40-23-12-13-24-42(40)49(43)37-21-8-3-9-22-37/h1-36H;1-29H;1-32H
• InChIKey: MBHUTRFYMKNYLL-UHFFFAOYSA-N
• XLogP: 30.63
• TPSA: 29.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2020.69
LogP ≤ 5	30.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 19,31-diphenyl-1,19,31-triaza-12,24-diboradecacyclo[18.16.2.124,32.02,11.03,8.012,38.013,18.023,37.025,30.036,39]nonatriaconta-2(11),3,5,7,9,13,15,17,20(38),21,23(37),25,27,29,32(39),33,35-heptadecaene;8-naphthalen-2-yl-N,N,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N,N,14-triphenyl-8-triphenylen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine?

The IUPAC name of 19,31-diphenyl-1,19,31-triaza-12,24-diboradecacyclo[18.16.2.124,32.02,11.03,8.012,38.013,18.023,37.025,30.036,39]nonatriaconta-2(11),3,5,7,9,13,15,17,20(38),21,23(37),25,27,29,32(39),33,35-heptadecaene;8-naphthalen-2-yl-N,N,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N,N,14-triphenyl-8-triphenylen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine (CID 159516900) is 19,31-diphenyl-1,19,31-triaza-12,24-diboradecacyclo[18.16.2.124,32.02,11.03,8.012,38.013,18.023,37.025,30.036,39]nonatriaconta-2(11),3,5,7,9,13,15,17,20(38),21,23(37),25,27,29,32(39),33,35-heptadecaene;8-naphthalen-2-yl-N,N,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N,N,14-triphenyl-8-triphenylen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine.

What is the SMILES notation for 19,31-diphenyl-1,19,31-triaza-12,24-diboradecacyclo[18.16.2.124,32.02,11.03,8.012,38.013,18.023,37.025,30.036,39]nonatriaconta-2(11),3,5,7,9,13,15,17,20(38),21,23(37),25,27,29,32(39),33,35-heptadecaene;8-naphthalen-2-yl-N,N,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N,N,14-triphenyl-8-triphenylen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine?

The canonical SMILES for 19,31-diphenyl-1,19,31-triaza-12,24-diboradecacyclo[18.16.2.124,32.02,11.03,8.012,38.013,18.023,37.025,30.036,39]nonatriaconta-2(11),3,5,7,9,13,15,17,20(38),21,23(37),25,27,29,32(39),33,35-heptadecaene;8-naphthalen-2-yl-N,N,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N,N,14-triphenyl-8-triphenylen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine is c1ccc(N(c2ccccc2)c2ccc3c(c2)N(c2ccc4c5ccccc5c5ccccc5c4c2)c2cccc4c2B3c2ccccc2N4c2ccccc2)cc1.c1ccc(N(c2ccccc2)c2ccc3c(c2)N(c2ccc4ccccc4c2)c2cccc4c2B3c2ccccc2N4c2ccccc2)cc1.c1ccc(N2c3ccccc3B3c4ccc5c6c4N(c4cccc2c43)c2c(ccc3ccccc23)B6c2ccccc2N5c2ccccc2)cc1.

What is the InChIKey of 19,31-diphenyl-1,19,31-triaza-12,24-diboradecacyclo[18.16.2.124,32.02,11.03,8.012,38.013,18.023,37.025,30.036,39]nonatriaconta-2(11),3,5,7,9,13,15,17,20(38),21,23(37),25,27,29,32(39),33,35-heptadecaene;8-naphthalen-2-yl-N,N,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N,N,14-triphenyl-8-triphenylen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine?

The InChIKey is MBHUTRFYMKNYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36BN3.C46H29B2N3.C46H32BN3/c1-4-17-37(18-5-1)56(38-19-6-2-7-20-38)41-32-34-49-53(36-41)58(40-31-33-46-44-25-11-10-23-42(44)43-24-12-13-26-45(43)47(46)35-40)52-30-16-29-51-54(52)55(49)48-27-14-15-28-50(48)57(51)39-21-8-3-9-22-39;1-3-15-31(16-4-1)49-38-22-11-9-20-34(38)47-37-28-29-42-44-46(37)51(41-25-13-24-40(49)43(41)47)45-33-19-8-7-14-30(33)26-27-36(45)48(44)35-21-10-12-23-39(35)50(42)32-17-5-2-6-18-32;1-4-17-35(18-5-1)48(36-19-6-2-7-20-36)39-29-30-41-45(32-39)50(38-28-27-33-15-10-11-16-34(33)31-38)44-26-14-25-43-46(44)47(41)40-23-12-13-24-42(40)49(43)37-21-8-3-9-22-37/h1-36H;1-29H;1-32H.

What are the key properties of 19,31-diphenyl-1,19,31-triaza-12,24-diboradecacyclo[18.16.2.124,32.02,11.03,8.012,38.013,18.023,37.025,30.036,39]nonatriaconta-2(11),3,5,7,9,13,15,17,20(38),21,23(37),25,27,29,32(39),33,35-heptadecaene;8-naphthalen-2-yl-N,N,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N,N,14-triphenyl-8-triphenylen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine?

19,31-diphenyl-1,19,31-triaza-12,24-diboradecacyclo[18.16.2.124,32.02,11.03,8.012,38.013,18.023,37.025,30.036,39]nonatriaconta-2(11),3,5,7,9,13,15,17,20(38),21,23(37),25,27,29,32(39),33,35-heptadecaene;8-naphthalen-2-yl-N,N,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N,N,14-triphenyl-8-triphenylen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine has a molecular weight of 2020.69 g/mol, XLogP of 30.63, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 19,31-diphenyl-1,19,31-triaza-12,24-diboradecacyclo[18.16.2.124,32.02,11.03,8.012,38.013,18.023,37.025,30.036,39]nonatriaconta-2(11),3,5,7,9,13,15,17,20(38),21,23(37),25,27,29,32(39),33,35-heptadecaene;8-naphthalen-2-yl-N,N,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N,N,14-triphenyl-8-triphenylen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine is sourced from PubChem (CID 159516900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).