16,22,41,47-tetrakis(2,4,6-trimethylphenyl)-2,19,27,44-tetraza-1,26-diborahexadecacyclo[35.13.2.29,12.12,29.14,27.03,28.010,26.011,19.013,18.020,25.034,51.038,43.044,52.045,50.08,54.033,53]hexapentaconta-3(28),4(54),5,7,9,11,13(18),14,16,20(25),21,23,29(53),30,32,34(51),35,37(52),38(43),39,41,45(50),46,48,55-pentacosaene

C86H66B2N4 — CID 172508071

About 16,22,41,47-tetrakis(2,4,6-trimethylphenyl)-2,19,27,44-tetraza-1,26-diborahexadecacyclo[35.13.2.29,12.12,29.14,27.03,28.010,26.011,19.013,18.020,25.034,51.038,43.044,52.045,50.08,54.033,53]hexapentaconta-3(28),4(54),5,7,9,11,13(18),14,16,20(25),21,23,29(53),30,32,34(51),35,37(52),38(43),39,41,45(50),46,48,55-pentacosaene

16,22,41,47-tetrakis(2,4,6-trimethylphenyl)-2,19,27,44-tetraza-1,26-diborahexadecacyclo[35.13.2.29,12.12,29.14,27.03,28.010,26.011,19.013,18.020,25.034,51.038,43.044,52.045,50.08,54.033,53]hexapentaconta-3(28),4(54),5,7,9,11,13(18),14,16,20(25),21,23,29(53),30,32,34(51),35,37(52),38(43),39,41,45(50),46,48,55-pentacosaene (PubChem CID 172508071) has the molecular formula C86H66B2N4 and a molecular weight of 1177.13 g/mol. Its IUPAC name is 16,22,41,47-tetrakis(2,4,6-trimethylphenyl)-2,19,27,44-tetraza-1,26-diborahexadecacyclo[35.13.2.29,12.12,29.14,27.03,28.010,26.011,19.013,18.020,25.034,51.038,43.044,52.045,50.08,54.033,53]hexapentaconta-3(28),4(54),5,7,9,11,13(18),14,16,20(25),21,23,29(53),30,32,34(51),35,37(52),38(43),39,41,45(50),46,48,55-pentacosaene.

Molecular Properties

• Compound Name: 16,22,41,47-tetrakis(2,4,6-trimethylphenyl)-2,19,27,44-tetraza-1,26-diborahexadecacyclo[35.13.2.29,12.12,29.14,27.03,28.010,26.011,19.013,18.020,25.034,51.038,43.044,52.045,50.08,54.033,53]hexapentaconta-3(28),4(54),5,7,9,11,13(18),14,16,20(25),21,23,29(53),30,32,34(51),35,37(52),38(43),39,41,45(50),46,48,55-pentacosaene
• PubChem CID: 172508071
• Molecular Formula: C86H66B2N4
• Molecular Weight: 1177.13 g/mol
• Exact Mass: 1176.55
• IUPAC Name: 16,22,41,47-tetrakis(2,4,6-trimethylphenyl)-2,19,27,44-tetraza-1,26-diborahexadecacyclo[35.13.2.29,12.12,29.14,27.03,28.010,26.011,19.013,18.020,25.034,51.038,43.044,52.045,50.08,54.033,53]hexapentaconta-3(28),4(54),5,7,9,11,13(18),14,16,20(25),21,23,29(53),30,32,34(51),35,37(52),38(43),39,41,45(50),46,48,55-pentacosaene
• SMILES: Cc1cc(C)c(-c2ccc3c(c2)-n2c4cc(-c5c(C)cc(C)cc5C)ccc4c4ccc5c(c42)B3n2c3c-5cccc3c3c2c2cccc4c2n3B2c3ccc(-c5c(C)cc(C)cc5C)cc3-n3c5cc(-c6c(C)cc(C)cc6C)ccc5c5ccc-4c2c53)c(C)c1
• InChI: InChI=1S/C86H66B2N4/c1-43-31-47(5)75(48(6)32-43)55-19-23-59-65-27-25-61-63-15-13-17-67-81(63)91(87-69-29-21-57(77-51(9)35-45(3)36-52(77)10)41-73(69)89(71(59)39-55)83(65)79(61)87)85-68-18-14-16-64-62-26-28-66-60-24-20-56(76-49(7)33-44(2)34-50(76)8)40-72(60)90-74-42-58(78-53(11)37-46(4)38-54(78)12)22-30-70(74)88(80(62)84(66)90)92(82(64)68)86(67)85/h13-42H,1-12H3
• InChIKey: TWCSYQBVGMSDQN-UHFFFAOYSA-N
• XLogP: 19.21
• TPSA: 19.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1177.13
LogP ≤ 5	19.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16,22,41,47-tetrakis(2,4,6-trimethylphenyl)-2,19,27,44-tetraza-1,26-diborahexadecacyclo[35.13.2.29,12.12,29.14,27.03,28.010,26.011,19.013,18.020,25.034,51.038,43.044,52.045,50.08,54.033,53]hexapentaconta-3(28),4(54),5,7,9,11,13(18),14,16,20(25),21,23,29(53),30,32,34(51),35,37(52),38(43),39,41,45(50),46,48,55-pentacosaene?

The IUPAC name of 16,22,41,47-tetrakis(2,4,6-trimethylphenyl)-2,19,27,44-tetraza-1,26-diborahexadecacyclo[35.13.2.29,12.12,29.14,27.03,28.010,26.011,19.013,18.020,25.034,51.038,43.044,52.045,50.08,54.033,53]hexapentaconta-3(28),4(54),5,7,9,11,13(18),14,16,20(25),21,23,29(53),30,32,34(51),35,37(52),38(43),39,41,45(50),46,48,55-pentacosaene (CID 172508071) is 16,22,41,47-tetrakis(2,4,6-trimethylphenyl)-2,19,27,44-tetraza-1,26-diborahexadecacyclo[35.13.2.29,12.12,29.14,27.03,28.010,26.011,19.013,18.020,25.034,51.038,43.044,52.045,50.08,54.033,53]hexapentaconta-3(28),4(54),5,7,9,11,13(18),14,16,20(25),21,23,29(53),30,32,34(51),35,37(52),38(43),39,41,45(50),46,48,55-pentacosaene.

What is the SMILES notation for 16,22,41,47-tetrakis(2,4,6-trimethylphenyl)-2,19,27,44-tetraza-1,26-diborahexadecacyclo[35.13.2.29,12.12,29.14,27.03,28.010,26.011,19.013,18.020,25.034,51.038,43.044,52.045,50.08,54.033,53]hexapentaconta-3(28),4(54),5,7,9,11,13(18),14,16,20(25),21,23,29(53),30,32,34(51),35,37(52),38(43),39,41,45(50),46,48,55-pentacosaene?

The canonical SMILES for 16,22,41,47-tetrakis(2,4,6-trimethylphenyl)-2,19,27,44-tetraza-1,26-diborahexadecacyclo[35.13.2.29,12.12,29.14,27.03,28.010,26.011,19.013,18.020,25.034,51.038,43.044,52.045,50.08,54.033,53]hexapentaconta-3(28),4(54),5,7,9,11,13(18),14,16,20(25),21,23,29(53),30,32,34(51),35,37(52),38(43),39,41,45(50),46,48,55-pentacosaene is Cc1cc(C)c(-c2ccc3c(c2)-n2c4cc(-c5c(C)cc(C)cc5C)ccc4c4ccc5c(c42)B3n2c3c-5cccc3c3c2c2cccc4c2n3B2c3ccc(-c5c(C)cc(C)cc5C)cc3-n3c5cc(-c6c(C)cc(C)cc6C)ccc5c5ccc-4c2c53)c(C)c1.

What is the InChIKey of 16,22,41,47-tetrakis(2,4,6-trimethylphenyl)-2,19,27,44-tetraza-1,26-diborahexadecacyclo[35.13.2.29,12.12,29.14,27.03,28.010,26.011,19.013,18.020,25.034,51.038,43.044,52.045,50.08,54.033,53]hexapentaconta-3(28),4(54),5,7,9,11,13(18),14,16,20(25),21,23,29(53),30,32,34(51),35,37(52),38(43),39,41,45(50),46,48,55-pentacosaene?

The InChIKey is TWCSYQBVGMSDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H66B2N4/c1-43-31-47(5)75(48(6)32-43)55-19-23-59-65-27-25-61-63-15-13-17-67-81(63)91(87-69-29-21-57(77-51(9)35-45(3)36-52(77)10)41-73(69)89(71(59)39-55)83(65)79(61)87)85-68-18-14-16-64-62-26-28-66-60-24-20-56(76-49(7)33-44(2)34-50(76)8)40-72(60)90-74-42-58(78-53(11)37-46(4)38-54(78)12)22-30-70(74)88(80(62)84(66)90)92(82(64)68)86(67)85/h13-42H,1-12H3.

What are the key properties of 16,22,41,47-tetrakis(2,4,6-trimethylphenyl)-2,19,27,44-tetraza-1,26-diborahexadecacyclo[35.13.2.29,12.12,29.14,27.03,28.010,26.011,19.013,18.020,25.034,51.038,43.044,52.045,50.08,54.033,53]hexapentaconta-3(28),4(54),5,7,9,11,13(18),14,16,20(25),21,23,29(53),30,32,34(51),35,37(52),38(43),39,41,45(50),46,48,55-pentacosaene?

16,22,41,47-tetrakis(2,4,6-trimethylphenyl)-2,19,27,44-tetraza-1,26-diborahexadecacyclo[35.13.2.29,12.12,29.14,27.03,28.010,26.011,19.013,18.020,25.034,51.038,43.044,52.045,50.08,54.033,53]hexapentaconta-3(28),4(54),5,7,9,11,13(18),14,16,20(25),21,23,29(53),30,32,34(51),35,37(52),38(43),39,41,45(50),46,48,55-pentacosaene has a molecular weight of 1177.13 g/mol, XLogP of 19.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16,22,41,47-tetrakis(2,4,6-trimethylphenyl)-2,19,27,44-tetraza-1,26-diborahexadecacyclo[35.13.2.29,12.12,29.14,27.03,28.010,26.011,19.013,18.020,25.034,51.038,43.044,52.045,50.08,54.033,53]hexapentaconta-3(28),4(54),5,7,9,11,13(18),14,16,20(25),21,23,29(53),30,32,34(51),35,37(52),38(43),39,41,45(50),46,48,55-pentacosaene is sourced from PubChem (CID 172508071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).