1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene;2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35,37-octadecaene;5,23-di(carbazol-9-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;5,23-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;5-N,5-N,23-N,23-N-tetraphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene-5,23-diamine

C192H126B6N10 — CID 158897072

About 1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene;2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35,37-octadecaene;5,23-di(carbazol-9-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;5,23-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;5-N,5-N,23-N,23-N-tetraphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene-5,23-diamine

1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene;2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35,37-octadecaene;5,23-di(carbazol-9-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;5,23-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;5-N,5-N,23-N,23-N-tetraphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene-5,23-diamine (PubChem CID 158897072) has the molecular formula C192H126B6N10 and a molecular weight of 2638.06 g/mol. Its IUPAC name is 1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene;2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35,37-octadecaene;5,23-di(carbazol-9-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;5,23-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;5-N,5-N,23-N,23-N-tetraphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene-5,23-diamine.

Molecular Properties

• Compound Name: 1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene;2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35,37-octadecaene;5,23-di(carbazol-9-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;5,23-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;5-N,5-N,23-N,23-N-tetraphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene-5,23-diamine
• PubChem CID: 158897072
• Molecular Formula: C192H126B6N10
• Molecular Weight: 2638.06 g/mol
• Exact Mass: 2637.07
• IUPAC Name: 1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene;2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35,37-octadecaene;5,23-di(carbazol-9-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;5,23-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;5-N,5-N,23-N,23-N-tetraphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene-5,23-diamine
• SMILES: c1ccc(-c2ccc3c(c2)-c2ccccc2B2c4ccccc4-c4cc(-c5ccccc5)ccc4N23)cc1.c1ccc(N(c2ccccc2)c2ccc3c(c2)-c2ccccc2B2c4ccccc4-c4cc(N(c5ccccc5)c5ccccc5)ccc4N23)cc1.c1ccc2c(c1)B1c3cccc4c3-c3c(cccc3N3B4c4ccccc4-c4ccccc43)N1c1ccccc1-2.c1ccc2c(c1)B1c3ccccc3-c3cc(-n4c5ccccc5c5ccccc54)ccc3N1c1ccc(-n3c4ccccc4c4ccccc43)cc1-2.c1ccc2c(c1)B1c3ccccc3-c3ccccc3N1c1ccccc1-2
• InChI: InChI=1S/C48H30BN3.C48H34BN3.C36H22B2N2.C36H24BN.C24H16BN/c1-7-19-41-33(13-1)39-29-31(50-43-21-9-3-15-35(43)36-16-4-10-22-44(36)50)25-27-47(39)52-48-28-26-32(30-40(48)34-14-2-8-20-42(34)49(41)52)51-45-23-11-5-17-37(45)38-18-6-12-24-46(38)51;1-5-17-35(18-6-1)50(36-19-7-2-8-20-36)39-29-31-47-43(33-39)41-25-13-15-27-45(41)49-46-28-16-14-26-42(46)44-34-40(30-32-48(44)52(47)49)51(37-21-9-3-10-22-37)38-23-11-4-12-24-38;1-5-15-27-23(11-1)25-13-3-7-19-31(25)39-33-21-10-22-34-36(33)35-29(37(27)39)17-9-18-30(35)38-28-16-6-2-12-24(28)26-14-4-8-20-32(26)40(34)38;1-3-11-25(12-4-1)27-19-21-35-31(23-27)29-15-7-9-17-33(29)37-34-18-10-8-16-30(34)32-24-28(20-22-36(32)38(35)37)26-13-5-2-6-14-26;1-5-13-21-17(9-1)19-11-3-7-15-23(19)26-24-16-8-4-12-20(24)18-10-2-6-14-22(18)25(21)26/h1-30H;1-34H;1-22H;1-24H;1-16H
• InChIKey: JEYUCSSRELSSHH-UHFFFAOYSA-N
• XLogP: 40.66
• TPSA: 35.78 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2638.06
LogP ≤ 5	40.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene;2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35,37-octadecaene;5,23-di(carbazol-9-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;5,23-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;5-N,5-N,23-N,23-N-tetraphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene-5,23-diamine?

The IUPAC name of 1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene;2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35,37-octadecaene;5,23-di(carbazol-9-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;5,23-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;5-N,5-N,23-N,23-N-tetraphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene-5,23-diamine (CID 158897072) is 1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene;2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35,37-octadecaene;5,23-di(carbazol-9-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;5,23-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;5-N,5-N,23-N,23-N-tetraphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene-5,23-diamine.

What is the SMILES notation for 1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene;2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35,37-octadecaene;5,23-di(carbazol-9-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;5,23-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;5-N,5-N,23-N,23-N-tetraphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene-5,23-diamine?

The canonical SMILES for 1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene;2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35,37-octadecaene;5,23-di(carbazol-9-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;5,23-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;5-N,5-N,23-N,23-N-tetraphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene-5,23-diamine is c1ccc(-c2ccc3c(c2)-c2ccccc2B2c4ccccc4-c4cc(-c5ccccc5)ccc4N23)cc1.c1ccc(N(c2ccccc2)c2ccc3c(c2)-c2ccccc2B2c4ccccc4-c4cc(N(c5ccccc5)c5ccccc5)ccc4N23)cc1.c1ccc2c(c1)B1c3cccc4c3-c3c(cccc3N3B4c4ccccc4-c4ccccc43)N1c1ccccc1-2.c1ccc2c(c1)B1c3ccccc3-c3cc(-n4c5ccccc5c5ccccc54)ccc3N1c1ccc(-n3c4ccccc4c4ccccc43)cc1-2.c1ccc2c(c1)B1c3ccccc3-c3ccccc3N1c1ccccc1-2.

What is the InChIKey of 1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene;2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35,37-octadecaene;5,23-di(carbazol-9-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;5,23-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;5-N,5-N,23-N,23-N-tetraphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene-5,23-diamine?

The InChIKey is JEYUCSSRELSSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30BN3.C48H34BN3.C36H22B2N2.C36H24BN.C24H16BN/c1-7-19-41-33(13-1)39-29-31(50-43-21-9-3-15-35(43)36-16-4-10-22-44(36)50)25-27-47(39)52-48-28-26-32(30-40(48)34-14-2-8-20-42(34)49(41)52)51-45-23-11-5-17-37(45)38-18-6-12-24-46(38)51;1-5-17-35(18-6-1)50(36-19-7-2-8-20-36)39-29-31-47-43(33-39)41-25-13-15-27-45(41)49-46-28-16-14-26-42(46)44-34-40(30-32-48(44)52(47)49)51(37-21-9-3-10-22-37)38-23-11-4-12-24-38;1-5-15-27-23(11-1)25-13-3-7-19-31(25)39-33-21-10-22-34-36(33)35-29(37(27)39)17-9-18-30(35)38-28-16-6-2-12-24(28)26-14-4-8-20-32(26)40(34)38;1-3-11-25(12-4-1)27-19-21-35-31(23-27)29-15-7-9-17-33(29)37-34-18-10-8-16-30(34)32-24-28(20-22-36(32)38(35)37)26-13-5-2-6-14-26;1-5-13-21-17(9-1)19-11-3-7-15-23(19)26-24-16-8-4-12-20(24)18-10-2-6-14-22(18)25(21)26/h1-30H;1-34H;1-22H;1-24H;1-16H.

What are the key properties of 1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene;2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35,37-octadecaene;5,23-di(carbazol-9-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;5,23-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;5-N,5-N,23-N,23-N-tetraphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene-5,23-diamine?

1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene;2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35,37-octadecaene;5,23-di(carbazol-9-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;5,23-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;5-N,5-N,23-N,23-N-tetraphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene-5,23-diamine has a molecular weight of 2638.06 g/mol, XLogP of 40.66, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene;2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35,37-octadecaene;5,23-di(carbazol-9-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;5,23-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;5-N,5-N,23-N,23-N-tetraphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene-5,23-diamine is sourced from PubChem (CID 158897072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).