36,55-bis(2,6-dimethylphenyl)-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(56),10,12(55),13,15,17,20,22,24,29(53),30,32,34,36,38,40,42,45,47,49,51-pentacosaene

C66H42B2N4 — CID 172507983

About 36,55-bis(2,6-dimethylphenyl)-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(56),10,12(55),13,15,17,20,22,24,29(53),30,32,34,36,38,40,42,45,47,49,51-pentacosaene

36,55-bis(2,6-dimethylphenyl)-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(56),10,12(55),13,15,17,20,22,24,29(53),30,32,34,36,38,40,42,45,47,49,51-pentacosaene (PubChem CID 172507983) has the molecular formula C66H42B2N4 and a molecular weight of 912.71 g/mol. Its IUPAC name is 36,55-bis(2,6-dimethylphenyl)-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(56),10,12(55),13,15,17,20,22,24,29(53),30,32,34,36,38,40,42,45,47,49,51-pentacosaene.

Molecular Properties

• Compound Name: 36,55-bis(2,6-dimethylphenyl)-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(56),10,12(55),13,15,17,20,22,24,29(53),30,32,34,36,38,40,42,45,47,49,51-pentacosaene
• PubChem CID: 172507983
• Molecular Formula: C66H42B2N4
• Molecular Weight: 912.71 g/mol
• Exact Mass: 912.36
• IUPAC Name: 36,55-bis(2,6-dimethylphenyl)-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(56),10,12(55),13,15,17,20,22,24,29(53),30,32,34,36,38,40,42,45,47,49,51-pentacosaene
• SMILES: Cc1cccc(C)c1-c1cc2c3c4c1c1ccccc1n4-c1ccccc1B3n1c3c-2cccc3c2c1c1cccc3c1n2B1c2ccccc2-n2c4ccccc4c4c(-c5c(C)cccc5C)cc-3c1c42
• InChI: InChI=1S/C66H42B2N4/c1-35-17-13-18-36(2)55(35)47-33-45-39-23-15-25-43-61(39)71(67-49-27-7-11-31-53(49)69-51-29-9-5-21-41(51)57(47)65(69)59(45)67)64-44-26-16-24-40-46-34-48(56-37(3)19-14-20-38(56)4)58-42-22-6-10-30-52(42)70-54-32-12-8-28-50(54)68(60(46)66(58)70)72(62(40)44)63(43)64/h5-34H,1-4H3
• InChIKey: SVTVDBYVBNSKHL-UHFFFAOYSA-N
• XLogP: 13.41
• TPSA: 19.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.71
LogP ≤ 5	13.41
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 36,55-bis(2,6-dimethylphenyl)-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(56),10,12(55),13,15,17,20,22,24,29(53),30,32,34,36,38,40,42,45,47,49,51-pentacosaene?

The IUPAC name of 36,55-bis(2,6-dimethylphenyl)-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(56),10,12(55),13,15,17,20,22,24,29(53),30,32,34,36,38,40,42,45,47,49,51-pentacosaene (CID 172507983) is 36,55-bis(2,6-dimethylphenyl)-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(56),10,12(55),13,15,17,20,22,24,29(53),30,32,34,36,38,40,42,45,47,49,51-pentacosaene.

What is the SMILES notation for 36,55-bis(2,6-dimethylphenyl)-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(56),10,12(55),13,15,17,20,22,24,29(53),30,32,34,36,38,40,42,45,47,49,51-pentacosaene?

The canonical SMILES for 36,55-bis(2,6-dimethylphenyl)-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(56),10,12(55),13,15,17,20,22,24,29(53),30,32,34,36,38,40,42,45,47,49,51-pentacosaene is Cc1cccc(C)c1-c1cc2c3c4c1c1ccccc1n4-c1ccccc1B3n1c3c-2cccc3c2c1c1cccc3c1n2B1c2ccccc2-n2c4ccccc4c4c(-c5c(C)cccc5C)cc-3c1c42.

What is the InChIKey of 36,55-bis(2,6-dimethylphenyl)-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(56),10,12(55),13,15,17,20,22,24,29(53),30,32,34,36,38,40,42,45,47,49,51-pentacosaene?

The InChIKey is SVTVDBYVBNSKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H42B2N4/c1-35-17-13-18-36(2)55(35)47-33-45-39-23-15-25-43-61(39)71(67-49-27-7-11-31-53(49)69-51-29-9-5-21-41(51)57(47)65(69)59(45)67)64-44-26-16-24-40-46-34-48(56-37(3)19-14-20-38(56)4)58-42-22-6-10-30-52(42)70-54-32-12-8-28-50(54)68(60(46)66(58)70)72(62(40)44)63(43)64/h5-34H,1-4H3.

What are the key properties of 36,55-bis(2,6-dimethylphenyl)-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(56),10,12(55),13,15,17,20,22,24,29(53),30,32,34,36,38,40,42,45,47,49,51-pentacosaene?

36,55-bis(2,6-dimethylphenyl)-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(56),10,12(55),13,15,17,20,22,24,29(53),30,32,34,36,38,40,42,45,47,49,51-pentacosaene has a molecular weight of 912.71 g/mol, XLogP of 13.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 36,55-bis(2,6-dimethylphenyl)-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(56),10,12(55),13,15,17,20,22,24,29(53),30,32,34,36,38,40,42,45,47,49,51-pentacosaene is sourced from PubChem (CID 172507983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).