4,10,20,26,36,42-hexamethyl-4,10,20,26,36-pentaza-1,17,33-triboratridecacyclo[35.11.1.15,9.121,25.02,35.03,18.011,16.019,34.027,32.041,49.043,48.017,51.033,50]henpentaconta-2(35),3(18),5,7,9(51),11,13,15,19(34),21,23,25(50),27,29,31,37,39,41(49),43,45,47-henicosaene;4,10,22,28-tetramethyl-4,10,22,28-tetraza-1,17-diboranonacyclo[21.11.1.15,9.02,21.03,18.011,16.027,35.029,34.017,36]hexatriaconta-2(21),3(18),5,7,9(36),11,13,15,19,23,25,27(35),29,31,33-pentadecaene;7,13,26,32-tetraphenyl-7,13,26,32-tetraza-1,20-diboradecacyclo[25.11.1.18,12.02,25.04,23.06,21.014,19.031,39.033,38.020,40]tetraconta-2,4(23),5,8,10,12(40),14,16,18,21,24,27,29,31(39),33,35,37-heptadecaene

C141H106B7N13 — CID 158186729

About 4,10,20,26,36,42-hexamethyl-4,10,20,26,36-pentaza-1,17,33-triboratridecacyclo[35.11.1.15,9.121,25.02,35.03,18.011,16.019,34.027,32.041,49.043,48.017,51.033,50]henpentaconta-2(35),3(18),5,7,9(51),11,13,15,19(34),21,23,25(50),27,29,31,37,39,41(49),43,45,47-henicosaene;4,10,22,28-tetramethyl-4,10,22,28-tetraza-1,17-diboranonacyclo[21.11.1.15,9.02,21.03,18.011,16.027,35.029,34.017,36]hexatriaconta-2(21),3(18),5,7,9(36),11,13,15,19,23,25,27(35),29,31,33-pentadecaene;7,13,26,32-tetraphenyl-7,13,26,32-tetraza-1,20-diboradecacyclo[25.11.1.18,12.02,25.04,23.06,21.014,19.031,39.033,38.020,40]tetraconta-2,4(23),5,8,10,12(40),14,16,18,21,24,27,29,31(39),33,35,37-heptadecaene

4,10,20,26,36,42-hexamethyl-4,10,20,26,36-pentaza-1,17,33-triboratridecacyclo[35.11.1.15,9.121,25.02,35.03,18.011,16.019,34.027,32.041,49.043,48.017,51.033,50]henpentaconta-2(35),3(18),5,7,9(51),11,13,15,19(34),21,23,25(50),27,29,31,37,39,41(49),43,45,47-henicosaene;4,10,22,28-tetramethyl-4,10,22,28-tetraza-1,17-diboranonacyclo[21.11.1.15,9.02,21.03,18.011,16.027,35.029,34.017,36]hexatriaconta-2(21),3(18),5,7,9(36),11,13,15,19,23,25,27(35),29,31,33-pentadecaene;7,13,26,32-tetraphenyl-7,13,26,32-tetraza-1,20-diboradecacyclo[25.11.1.18,12.02,25.04,23.06,21.014,19.031,39.033,38.020,40]tetraconta-2,4(23),5,8,10,12(40),14,16,18,21,24,27,29,31(39),33,35,37-heptadecaene (PubChem CID 158186729) has the molecular formula C141H106B7N13 and a molecular weight of 2058.17 g/mol. Its IUPAC name is 4,10,20,26,36,42-hexamethyl-4,10,20,26,36-pentaza-1,17,33-triboratridecacyclo[35.11.1.15,9.121,25.02,35.03,18.011,16.019,34.027,32.041,49.043,48.017,51.033,50]henpentaconta-2(35),3(18),5,7,9(51),11,13,15,19(34),21,23,25(50),27,29,31,37,39,41(49),43,45,47-henicosaene;4,10,22,28-tetramethyl-4,10,22,28-tetraza-1,17-diboranonacyclo[21.11.1.15,9.02,21.03,18.011,16.027,35.029,34.017,36]hexatriaconta-2(21),3(18),5,7,9(36),11,13,15,19,23,25,27(35),29,31,33-pentadecaene;7,13,26,32-tetraphenyl-7,13,26,32-tetraza-1,20-diboradecacyclo[25.11.1.18,12.02,25.04,23.06,21.014,19.031,39.033,38.020,40]tetraconta-2,4(23),5,8,10,12(40),14,16,18,21,24,27,29,31(39),33,35,37-heptadecaene.

Molecular Properties

• Compound Name: 4,10,20,26,36,42-hexamethyl-4,10,20,26,36-pentaza-1,17,33-triboratridecacyclo[35.11.1.15,9.121,25.02,35.03,18.011,16.019,34.027,32.041,49.043,48.017,51.033,50]henpentaconta-2(35),3(18),5,7,9(51),11,13,15,19(34),21,23,25(50),27,29,31,37,39,41(49),43,45,47-henicosaene;4,10,22,28-tetramethyl-4,10,22,28-tetraza-1,17-diboranonacyclo[21.11.1.15,9.02,21.03,18.011,16.027,35.029,34.017,36]hexatriaconta-2(21),3(18),5,7,9(36),11,13,15,19,23,25,27(35),29,31,33-pentadecaene;7,13,26,32-tetraphenyl-7,13,26,32-tetraza-1,20-diboradecacyclo[25.11.1.18,12.02,25.04,23.06,21.014,19.031,39.033,38.020,40]tetraconta-2,4(23),5,8,10,12(40),14,16,18,21,24,27,29,31(39),33,35,37-heptadecaene
• PubChem CID: 158186729
• Molecular Formula: C141H106B7N13
• Molecular Weight: 2058.17 g/mol
• Exact Mass: 2057.93
• IUPAC Name: 4,10,20,26,36,42-hexamethyl-4,10,20,26,36-pentaza-1,17,33-triboratridecacyclo[35.11.1.15,9.121,25.02,35.03,18.011,16.019,34.027,32.041,49.043,48.017,51.033,50]henpentaconta-2(35),3(18),5,7,9(51),11,13,15,19(34),21,23,25(50),27,29,31,37,39,41(49),43,45,47-henicosaene;4,10,22,28-tetramethyl-4,10,22,28-tetraza-1,17-diboranonacyclo[21.11.1.15,9.02,21.03,18.011,16.027,35.029,34.017,36]hexatriaconta-2(21),3(18),5,7,9(36),11,13,15,19,23,25,27(35),29,31,33-pentadecaene;7,13,26,32-tetraphenyl-7,13,26,32-tetraza-1,20-diboradecacyclo[25.11.1.18,12.02,25.04,23.06,21.014,19.031,39.033,38.020,40]tetraconta-2,4(23),5,8,10,12(40),14,16,18,21,24,27,29,31(39),33,35,37-heptadecaene
• SMILES: CC1c2ccccc2B2c3c1cccc3N(C)c1c2c2c(c3c1B1c4ccccc4N(C)c4cccc(c41)N3C)B1c3ccccc3N(C)c3cccc(c31)N2C.CN1c2ccccc2B2c3c1cccc3N(C)c1ccc3c(c12)N(C)c1cccc2c1B3c1ccccc1N2C.c1ccc(N2c3ccccc3B3c4cc5cc6c(cc5cc4N(c4ccccc4)c4cccc2c43)B2c3ccccc3N(c3ccccc3)c3cccc(c32)N6c2ccccc2)cc1
• InChI: InChI=1S/C58H38B2N4.C49H40B3N5.C34H28B2N4/c1-5-19-41(20-6-1)61-49-29-15-13-27-45(49)59-47-35-39-38-56-48(36-40(39)37-55(47)63(43-23-9-3-10-24-43)53-33-17-31-51(61)57(53)59)60-46-28-14-16-30-50(46)62(42-21-7-2-8-22-42)52-32-18-34-54(58(52)60)64(56)44-25-11-4-12-26-44;1-28-29-16-7-8-18-31(29)50-41-30(28)17-13-23-36(41)55(4)47-44(50)48-46(52-33-20-10-12-22-35(33)54(3)37-24-14-26-39(42(37)52)56(48)5)49-45(47)51-32-19-9-11-21-34(32)53(2)38-25-15-27-40(43(38)51)57(49)6;1-37-24-13-7-5-11-21(24)35-23-19-20-30-33(34(23)40(4)29-18-10-15-26(37)31(29)35)36-22-12-6-8-14-25(22)38(2)27-16-9-17-28(32(27)36)39(30)3/h1-38H;7-28H,1-6H3;5-20H,1-4H3
• InChIKey: FZFOWIWHYYJULZ-UHFFFAOYSA-N
• XLogP: 18.16
• TPSA: 42.12 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2058.17
LogP ≤ 5	18.16
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 4,10,20,26,36,42-hexamethyl-4,10,20,26,36-pentaza-1,17,33-triboratridecacyclo[35.11.1.15,9.121,25.02,35.03,18.011,16.019,34.027,32.041,49.043,48.017,51.033,50]henpentaconta-2(35),3(18),5,7,9(51),11,13,15,19(34),21,23,25(50),27,29,31,37,39,41(49),43,45,47-henicosaene;4,10,22,28-tetramethyl-4,10,22,28-tetraza-1,17-diboranonacyclo[21.11.1.15,9.02,21.03,18.011,16.027,35.029,34.017,36]hexatriaconta-2(21),3(18),5,7,9(36),11,13,15,19,23,25,27(35),29,31,33-pentadecaene;7,13,26,32-tetraphenyl-7,13,26,32-tetraza-1,20-diboradecacyclo[25.11.1.18,12.02,25.04,23.06,21.014,19.031,39.033,38.020,40]tetraconta-2,4(23),5,8,10,12(40),14,16,18,21,24,27,29,31(39),33,35,37-heptadecaene?

The IUPAC name of 4,10,20,26,36,42-hexamethyl-4,10,20,26,36-pentaza-1,17,33-triboratridecacyclo[35.11.1.15,9.121,25.02,35.03,18.011,16.019,34.027,32.041,49.043,48.017,51.033,50]henpentaconta-2(35),3(18),5,7,9(51),11,13,15,19(34),21,23,25(50),27,29,31,37,39,41(49),43,45,47-henicosaene;4,10,22,28-tetramethyl-4,10,22,28-tetraza-1,17-diboranonacyclo[21.11.1.15,9.02,21.03,18.011,16.027,35.029,34.017,36]hexatriaconta-2(21),3(18),5,7,9(36),11,13,15,19,23,25,27(35),29,31,33-pentadecaene;7,13,26,32-tetraphenyl-7,13,26,32-tetraza-1,20-diboradecacyclo[25.11.1.18,12.02,25.04,23.06,21.014,19.031,39.033,38.020,40]tetraconta-2,4(23),5,8,10,12(40),14,16,18,21,24,27,29,31(39),33,35,37-heptadecaene (CID 158186729) is 4,10,20,26,36,42-hexamethyl-4,10,20,26,36-pentaza-1,17,33-triboratridecacyclo[35.11.1.15,9.121,25.02,35.03,18.011,16.019,34.027,32.041,49.043,48.017,51.033,50]henpentaconta-2(35),3(18),5,7,9(51),11,13,15,19(34),21,23,25(50),27,29,31,37,39,41(49),43,45,47-henicosaene;4,10,22,28-tetramethyl-4,10,22,28-tetraza-1,17-diboranonacyclo[21.11.1.15,9.02,21.03,18.011,16.027,35.029,34.017,36]hexatriaconta-2(21),3(18),5,7,9(36),11,13,15,19,23,25,27(35),29,31,33-pentadecaene;7,13,26,32-tetraphenyl-7,13,26,32-tetraza-1,20-diboradecacyclo[25.11.1.18,12.02,25.04,23.06,21.014,19.031,39.033,38.020,40]tetraconta-2,4(23),5,8,10,12(40),14,16,18,21,24,27,29,31(39),33,35,37-heptadecaene.

What is the SMILES notation for 4,10,20,26,36,42-hexamethyl-4,10,20,26,36-pentaza-1,17,33-triboratridecacyclo[35.11.1.15,9.121,25.02,35.03,18.011,16.019,34.027,32.041,49.043,48.017,51.033,50]henpentaconta-2(35),3(18),5,7,9(51),11,13,15,19(34),21,23,25(50),27,29,31,37,39,41(49),43,45,47-henicosaene;4,10,22,28-tetramethyl-4,10,22,28-tetraza-1,17-diboranonacyclo[21.11.1.15,9.02,21.03,18.011,16.027,35.029,34.017,36]hexatriaconta-2(21),3(18),5,7,9(36),11,13,15,19,23,25,27(35),29,31,33-pentadecaene;7,13,26,32-tetraphenyl-7,13,26,32-tetraza-1,20-diboradecacyclo[25.11.1.18,12.02,25.04,23.06,21.014,19.031,39.033,38.020,40]tetraconta-2,4(23),5,8,10,12(40),14,16,18,21,24,27,29,31(39),33,35,37-heptadecaene?

The canonical SMILES for 4,10,20,26,36,42-hexamethyl-4,10,20,26,36-pentaza-1,17,33-triboratridecacyclo[35.11.1.15,9.121,25.02,35.03,18.011,16.019,34.027,32.041,49.043,48.017,51.033,50]henpentaconta-2(35),3(18),5,7,9(51),11,13,15,19(34),21,23,25(50),27,29,31,37,39,41(49),43,45,47-henicosaene;4,10,22,28-tetramethyl-4,10,22,28-tetraza-1,17-diboranonacyclo[21.11.1.15,9.02,21.03,18.011,16.027,35.029,34.017,36]hexatriaconta-2(21),3(18),5,7,9(36),11,13,15,19,23,25,27(35),29,31,33-pentadecaene;7,13,26,32-tetraphenyl-7,13,26,32-tetraza-1,20-diboradecacyclo[25.11.1.18,12.02,25.04,23.06,21.014,19.031,39.033,38.020,40]tetraconta-2,4(23),5,8,10,12(40),14,16,18,21,24,27,29,31(39),33,35,37-heptadecaene is CC1c2ccccc2B2c3c1cccc3N(C)c1c2c2c(c3c1B1c4ccccc4N(C)c4cccc(c41)N3C)B1c3ccccc3N(C)c3cccc(c31)N2C.CN1c2ccccc2B2c3c1cccc3N(C)c1ccc3c(c12)N(C)c1cccc2c1B3c1ccccc1N2C.c1ccc(N2c3ccccc3B3c4cc5cc6c(cc5cc4N(c4ccccc4)c4cccc2c43)B2c3ccccc3N(c3ccccc3)c3cccc(c32)N6c2ccccc2)cc1.

What is the InChIKey of 4,10,20,26,36,42-hexamethyl-4,10,20,26,36-pentaza-1,17,33-triboratridecacyclo[35.11.1.15,9.121,25.02,35.03,18.011,16.019,34.027,32.041,49.043,48.017,51.033,50]henpentaconta-2(35),3(18),5,7,9(51),11,13,15,19(34),21,23,25(50),27,29,31,37,39,41(49),43,45,47-henicosaene;4,10,22,28-tetramethyl-4,10,22,28-tetraza-1,17-diboranonacyclo[21.11.1.15,9.02,21.03,18.011,16.027,35.029,34.017,36]hexatriaconta-2(21),3(18),5,7,9(36),11,13,15,19,23,25,27(35),29,31,33-pentadecaene;7,13,26,32-tetraphenyl-7,13,26,32-tetraza-1,20-diboradecacyclo[25.11.1.18,12.02,25.04,23.06,21.014,19.031,39.033,38.020,40]tetraconta-2,4(23),5,8,10,12(40),14,16,18,21,24,27,29,31(39),33,35,37-heptadecaene?

The InChIKey is FZFOWIWHYYJULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38B2N4.C49H40B3N5.C34H28B2N4/c1-5-19-41(20-6-1)61-49-29-15-13-27-45(49)59-47-35-39-38-56-48(36-40(39)37-55(47)63(43-23-9-3-10-24-43)53-33-17-31-51(61)57(53)59)60-46-28-14-16-30-50(46)62(42-21-7-2-8-22-42)52-32-18-34-54(58(52)60)64(56)44-25-11-4-12-26-44;1-28-29-16-7-8-18-31(29)50-41-30(28)17-13-23-36(41)55(4)47-44(50)48-46(52-33-20-10-12-22-35(33)54(3)37-24-14-26-39(42(37)52)56(48)5)49-45(47)51-32-19-9-11-21-34(32)53(2)38-25-15-27-40(43(38)51)57(49)6;1-37-24-13-7-5-11-21(24)35-23-19-20-30-33(34(23)40(4)29-18-10-15-26(37)31(29)35)36-22-12-6-8-14-25(22)38(2)27-16-9-17-28(32(27)36)39(30)3/h1-38H;7-28H,1-6H3;5-20H,1-4H3.

What are the key properties of 4,10,20,26,36,42-hexamethyl-4,10,20,26,36-pentaza-1,17,33-triboratridecacyclo[35.11.1.15,9.121,25.02,35.03,18.011,16.019,34.027,32.041,49.043,48.017,51.033,50]henpentaconta-2(35),3(18),5,7,9(51),11,13,15,19(34),21,23,25(50),27,29,31,37,39,41(49),43,45,47-henicosaene;4,10,22,28-tetramethyl-4,10,22,28-tetraza-1,17-diboranonacyclo[21.11.1.15,9.02,21.03,18.011,16.027,35.029,34.017,36]hexatriaconta-2(21),3(18),5,7,9(36),11,13,15,19,23,25,27(35),29,31,33-pentadecaene;7,13,26,32-tetraphenyl-7,13,26,32-tetraza-1,20-diboradecacyclo[25.11.1.18,12.02,25.04,23.06,21.014,19.031,39.033,38.020,40]tetraconta-2,4(23),5,8,10,12(40),14,16,18,21,24,27,29,31(39),33,35,37-heptadecaene?

4,10,20,26,36,42-hexamethyl-4,10,20,26,36-pentaza-1,17,33-triboratridecacyclo[35.11.1.15,9.121,25.02,35.03,18.011,16.019,34.027,32.041,49.043,48.017,51.033,50]henpentaconta-2(35),3(18),5,7,9(51),11,13,15,19(34),21,23,25(50),27,29,31,37,39,41(49),43,45,47-henicosaene;4,10,22,28-tetramethyl-4,10,22,28-tetraza-1,17-diboranonacyclo[21.11.1.15,9.02,21.03,18.011,16.027,35.029,34.017,36]hexatriaconta-2(21),3(18),5,7,9(36),11,13,15,19,23,25,27(35),29,31,33-pentadecaene;7,13,26,32-tetraphenyl-7,13,26,32-tetraza-1,20-diboradecacyclo[25.11.1.18,12.02,25.04,23.06,21.014,19.031,39.033,38.020,40]tetraconta-2,4(23),5,8,10,12(40),14,16,18,21,24,27,29,31(39),33,35,37-heptadecaene has a molecular weight of 2058.17 g/mol, XLogP of 18.16, 4 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4,10,20,26,36,42-hexamethyl-4,10,20,26,36-pentaza-1,17,33-triboratridecacyclo[35.11.1.15,9.121,25.02,35.03,18.011,16.019,34.027,32.041,49.043,48.017,51.033,50]henpentaconta-2(35),3(18),5,7,9(51),11,13,15,19(34),21,23,25(50),27,29,31,37,39,41(49),43,45,47-henicosaene;4,10,22,28-tetramethyl-4,10,22,28-tetraza-1,17-diboranonacyclo[21.11.1.15,9.02,21.03,18.011,16.027,35.029,34.017,36]hexatriaconta-2(21),3(18),5,7,9(36),11,13,15,19,23,25,27(35),29,31,33-pentadecaene;7,13,26,32-tetraphenyl-7,13,26,32-tetraza-1,20-diboradecacyclo[25.11.1.18,12.02,25.04,23.06,21.014,19.031,39.033,38.020,40]tetraconta-2,4(23),5,8,10,12(40),14,16,18,21,24,27,29,31(39),33,35,37-heptadecaene is sourced from PubChem (CID 158186729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).