14,16,39-tris(2,4-dimethylphenyl)-41-(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),5,7,9,11,13,15,17,20,22,24,29(53),30,32,34(51),35,37(52),38,40,42,45,47,49,55-pentacosaene

C82H58B2N4 — CID 172507800

About 14,16,39-tris(2,4-dimethylphenyl)-41-(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),5,7,9,11,13,15,17,20,22,24,29(53),30,32,34(51),35,37(52),38,40,42,45,47,49,55-pentacosaene

14,16,39-tris(2,4-dimethylphenyl)-41-(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),5,7,9,11,13,15,17,20,22,24,29(53),30,32,34(51),35,37(52),38,40,42,45,47,49,55-pentacosaene (PubChem CID 172507800) has the molecular formula C82H58B2N4 and a molecular weight of 1121.02 g/mol. Its IUPAC name is 14,16,39-tris(2,4-dimethylphenyl)-41-(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),5,7,9,11,13,15,17,20,22,24,29(53),30,32,34(51),35,37(52),38,40,42,45,47,49,55-pentacosaene.

Molecular Properties

• Compound Name: 14,16,39-tris(2,4-dimethylphenyl)-41-(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),5,7,9,11,13,15,17,20,22,24,29(53),30,32,34(51),35,37(52),38,40,42,45,47,49,55-pentacosaene
• PubChem CID: 172507800
• Molecular Formula: C82H58B2N4
• Molecular Weight: 1121.02 g/mol
• Exact Mass: 1120.48
• IUPAC Name: 14,16,39-tris(2,4-dimethylphenyl)-41-(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),5,7,9,11,13,15,17,20,22,24,29(53),30,32,34(51),35,37(52),38,40,42,45,47,49,55-pentacosaene
• SMILES: Cc1ccc(-c2cc(-c3ccc(C)cc3C)c3c4ccc5c6c4n(c3c2)-c2ccccc2B6n2c3c-5cccc3c3c2c2cccc4c2n3B2c3ccccc3-n3c5cc(-c6c(C)cccc6C)cc(-c6ccc(C)cc6C)c5c5ccc-4c2c53)c(C)c1
• InChI: InChI=1S/C82H58B2N4/c1-43-26-29-53(48(6)36-43)51-39-64(54-30-27-44(2)37-49(54)7)73-60-34-32-56-58-18-14-20-62-77(58)87(83-66-22-9-11-24-68(66)85(70(73)41-51)79(60)75(56)83)81-63-21-15-19-59-57-33-35-61-74-65(55-31-28-45(3)38-50(55)8)40-52(72-46(4)16-13-17-47(72)5)42-71(74)86-69-25-12-10-23-67(69)84(76(57)80(61)86)88(78(59)63)82(62)81/h9-42H,1-8H3
• InChIKey: ZVZRXCDISHYHNX-UHFFFAOYSA-N
• XLogP: 17.97
• TPSA: 19.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1121.02
LogP ≤ 5	17.97
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 14,16,39-tris(2,4-dimethylphenyl)-41-(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),5,7,9,11,13,15,17,20,22,24,29(53),30,32,34(51),35,37(52),38,40,42,45,47,49,55-pentacosaene?

The IUPAC name of 14,16,39-tris(2,4-dimethylphenyl)-41-(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),5,7,9,11,13,15,17,20,22,24,29(53),30,32,34(51),35,37(52),38,40,42,45,47,49,55-pentacosaene (CID 172507800) is 14,16,39-tris(2,4-dimethylphenyl)-41-(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),5,7,9,11,13,15,17,20,22,24,29(53),30,32,34(51),35,37(52),38,40,42,45,47,49,55-pentacosaene.

What is the SMILES notation for 14,16,39-tris(2,4-dimethylphenyl)-41-(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),5,7,9,11,13,15,17,20,22,24,29(53),30,32,34(51),35,37(52),38,40,42,45,47,49,55-pentacosaene?

The canonical SMILES for 14,16,39-tris(2,4-dimethylphenyl)-41-(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),5,7,9,11,13,15,17,20,22,24,29(53),30,32,34(51),35,37(52),38,40,42,45,47,49,55-pentacosaene is Cc1ccc(-c2cc(-c3ccc(C)cc3C)c3c4ccc5c6c4n(c3c2)-c2ccccc2B6n2c3c-5cccc3c3c2c2cccc4c2n3B2c3ccccc3-n3c5cc(-c6c(C)cccc6C)cc(-c6ccc(C)cc6C)c5c5ccc-4c2c53)c(C)c1.

What is the InChIKey of 14,16,39-tris(2,4-dimethylphenyl)-41-(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),5,7,9,11,13,15,17,20,22,24,29(53),30,32,34(51),35,37(52),38,40,42,45,47,49,55-pentacosaene?

The InChIKey is ZVZRXCDISHYHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H58B2N4/c1-43-26-29-53(48(6)36-43)51-39-64(54-30-27-44(2)37-49(54)7)73-60-34-32-56-58-18-14-20-62-77(58)87(83-66-22-9-11-24-68(66)85(70(73)41-51)79(60)75(56)83)81-63-21-15-19-59-57-33-35-61-74-65(55-31-28-45(3)38-50(55)8)40-52(72-46(4)16-13-17-47(72)5)42-71(74)86-69-25-12-10-23-67(69)84(76(57)80(61)86)88(78(59)63)82(62)81/h9-42H,1-8H3.

What are the key properties of 14,16,39-tris(2,4-dimethylphenyl)-41-(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),5,7,9,11,13,15,17,20,22,24,29(53),30,32,34(51),35,37(52),38,40,42,45,47,49,55-pentacosaene?

14,16,39-tris(2,4-dimethylphenyl)-41-(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),5,7,9,11,13,15,17,20,22,24,29(53),30,32,34(51),35,37(52),38,40,42,45,47,49,55-pentacosaene has a molecular weight of 1121.02 g/mol, XLogP of 17.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14,16,39-tris(2,4-dimethylphenyl)-41-(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),5,7,9,11,13,15,17,20,22,24,29(53),30,32,34(51),35,37(52),38,40,42,45,47,49,55-pentacosaene is sourced from PubChem (CID 172507800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).