7,12,32,37-tetrakis(3,5-ditert-butylphenyl)-3,16,28,41-tetraza-4-borahexadecacyclo[26.22.1.13,22.14,17.15,9.129,42.130,34.02,27.010,15.035,40.047,51.016,56.021,55.026,54.041,53.046,52]hexapentaconta-1(51),2(27),5,7,9(56),10(15),11,13,17,19,21(55),22,24,26(54),30,32,34(53),35(40),36,38,42,44,46(52),47,49-pentacosaene

C107H107BN4 — CID 172507958

About 7,12,32,37-tetrakis(3,5-ditert-butylphenyl)-3,16,28,41-tetraza-4-borahexadecacyclo[26.22.1.13,22.14,17.15,9.129,42.130,34.02,27.010,15.035,40.047,51.016,56.021,55.026,54.041,53.046,52]hexapentaconta-1(51),2(27),5,7,9(56),10(15),11,13,17,19,21(55),22,24,26(54),30,32,34(53),35(40),36,38,42,44,46(52),47,49-pentacosaene

7,12,32,37-tetrakis(3,5-ditert-butylphenyl)-3,16,28,41-tetraza-4-borahexadecacyclo[26.22.1.13,22.14,17.15,9.129,42.130,34.02,27.010,15.035,40.047,51.016,56.021,55.026,54.041,53.046,52]hexapentaconta-1(51),2(27),5,7,9(56),10(15),11,13,17,19,21(55),22,24,26(54),30,32,34(53),35(40),36,38,42,44,46(52),47,49-pentacosaene (PubChem CID 172507958) has the molecular formula C107H107BN4 and a molecular weight of 1459.87 g/mol. Its IUPAC name is 7,12,32,37-tetrakis(3,5-ditert-butylphenyl)-3,16,28,41-tetraza-4-borahexadecacyclo[26.22.1.13,22.14,17.15,9.129,42.130,34.02,27.010,15.035,40.047,51.016,56.021,55.026,54.041,53.046,52]hexapentaconta-1(51),2(27),5,7,9(56),10(15),11,13,17,19,21(55),22,24,26(54),30,32,34(53),35(40),36,38,42,44,46(52),47,49-pentacosaene.

Molecular Properties

• Compound Name: 7,12,32,37-tetrakis(3,5-ditert-butylphenyl)-3,16,28,41-tetraza-4-borahexadecacyclo[26.22.1.13,22.14,17.15,9.129,42.130,34.02,27.010,15.035,40.047,51.016,56.021,55.026,54.041,53.046,52]hexapentaconta-1(51),2(27),5,7,9(56),10(15),11,13,17,19,21(55),22,24,26(54),30,32,34(53),35(40),36,38,42,44,46(52),47,49-pentacosaene
• PubChem CID: 172507958
• Molecular Formula: C107H107BN4
• Molecular Weight: 1459.87 g/mol
• Exact Mass: 1458.86
• IUPAC Name: 7,12,32,37-tetrakis(3,5-ditert-butylphenyl)-3,16,28,41-tetraza-4-borahexadecacyclo[26.22.1.13,22.14,17.15,9.129,42.130,34.02,27.010,15.035,40.047,51.016,56.021,55.026,54.041,53.046,52]hexapentaconta-1(51),2(27),5,7,9(56),10(15),11,13,17,19,21(55),22,24,26(54),30,32,34(53),35(40),36,38,42,44,46(52),47,49-pentacosaene
• SMILES: CC(C)(C)c1cc(-c2ccc3c(c2)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c2n3-c2cccc3c2B4n2c4c-3cccc4c3c2c2cccc4c2n3C2c3c-4cccc3-n3c4ccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc2c43)cc(C(C)(C)C)c1
• InChI: InChI=1S/C107H107BN4/c1-100(2,3)67-41-61(42-68(55-67)101(4,5)6)59-37-39-87-81(49-59)83-51-65(63-45-71(104(13,14)15)57-72(46-63)105(16,17)18)53-85-94(83)109(87)89-35-27-29-75-77-31-25-33-79-93(77)111(97(85)91(75)89)98-80-34-26-32-78-76-30-28-36-90-92(76)108(112(95(78)80)99(79)98)86-54-66(64-47-73(106(19,20)21)58-74(48-64)107(22,23)24)52-84-82-50-60(38-40-88(82)110(90)96(84)86)62-43-69(102(7,8)9)56-70(44-62)103(10,11)12/h25-58,97H,1-24H3
• InChIKey: BAPKRSYKECVKDO-UHFFFAOYSA-N
• XLogP: 27.87
• TPSA: 19.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1459.87
LogP ≤ 5	27.87
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 7,12,32,37-tetrakis(3,5-ditert-butylphenyl)-3,16,28,41-tetraza-4-borahexadecacyclo[26.22.1.13,22.14,17.15,9.129,42.130,34.02,27.010,15.035,40.047,51.016,56.021,55.026,54.041,53.046,52]hexapentaconta-1(51),2(27),5,7,9(56),10(15),11,13,17,19,21(55),22,24,26(54),30,32,34(53),35(40),36,38,42,44,46(52),47,49-pentacosaene?

The IUPAC name of 7,12,32,37-tetrakis(3,5-ditert-butylphenyl)-3,16,28,41-tetraza-4-borahexadecacyclo[26.22.1.13,22.14,17.15,9.129,42.130,34.02,27.010,15.035,40.047,51.016,56.021,55.026,54.041,53.046,52]hexapentaconta-1(51),2(27),5,7,9(56),10(15),11,13,17,19,21(55),22,24,26(54),30,32,34(53),35(40),36,38,42,44,46(52),47,49-pentacosaene (CID 172507958) is 7,12,32,37-tetrakis(3,5-ditert-butylphenyl)-3,16,28,41-tetraza-4-borahexadecacyclo[26.22.1.13,22.14,17.15,9.129,42.130,34.02,27.010,15.035,40.047,51.016,56.021,55.026,54.041,53.046,52]hexapentaconta-1(51),2(27),5,7,9(56),10(15),11,13,17,19,21(55),22,24,26(54),30,32,34(53),35(40),36,38,42,44,46(52),47,49-pentacosaene.

What is the SMILES notation for 7,12,32,37-tetrakis(3,5-ditert-butylphenyl)-3,16,28,41-tetraza-4-borahexadecacyclo[26.22.1.13,22.14,17.15,9.129,42.130,34.02,27.010,15.035,40.047,51.016,56.021,55.026,54.041,53.046,52]hexapentaconta-1(51),2(27),5,7,9(56),10(15),11,13,17,19,21(55),22,24,26(54),30,32,34(53),35(40),36,38,42,44,46(52),47,49-pentacosaene?

The canonical SMILES for 7,12,32,37-tetrakis(3,5-ditert-butylphenyl)-3,16,28,41-tetraza-4-borahexadecacyclo[26.22.1.13,22.14,17.15,9.129,42.130,34.02,27.010,15.035,40.047,51.016,56.021,55.026,54.041,53.046,52]hexapentaconta-1(51),2(27),5,7,9(56),10(15),11,13,17,19,21(55),22,24,26(54),30,32,34(53),35(40),36,38,42,44,46(52),47,49-pentacosaene is CC(C)(C)c1cc(-c2ccc3c(c2)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c2n3-c2cccc3c2B4n2c4c-3cccc4c3c2c2cccc4c2n3C2c3c-4cccc3-n3c4ccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc2c43)cc(C(C)(C)C)c1.

What is the InChIKey of 7,12,32,37-tetrakis(3,5-ditert-butylphenyl)-3,16,28,41-tetraza-4-borahexadecacyclo[26.22.1.13,22.14,17.15,9.129,42.130,34.02,27.010,15.035,40.047,51.016,56.021,55.026,54.041,53.046,52]hexapentaconta-1(51),2(27),5,7,9(56),10(15),11,13,17,19,21(55),22,24,26(54),30,32,34(53),35(40),36,38,42,44,46(52),47,49-pentacosaene?

The InChIKey is BAPKRSYKECVKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C107H107BN4/c1-100(2,3)67-41-61(42-68(55-67)101(4,5)6)59-37-39-87-81(49-59)83-51-65(63-45-71(104(13,14)15)57-72(46-63)105(16,17)18)53-85-94(83)109(87)89-35-27-29-75-77-31-25-33-79-93(77)111(97(85)91(75)89)98-80-34-26-32-78-76-30-28-36-90-92(76)108(112(95(78)80)99(79)98)86-54-66(64-47-73(106(19,20)21)58-74(48-64)107(22,23)24)52-84-82-50-60(38-40-88(82)110(90)96(84)86)62-43-69(102(7,8)9)56-70(44-62)103(10,11)12/h25-58,97H,1-24H3.

What are the key properties of 7,12,32,37-tetrakis(3,5-ditert-butylphenyl)-3,16,28,41-tetraza-4-borahexadecacyclo[26.22.1.13,22.14,17.15,9.129,42.130,34.02,27.010,15.035,40.047,51.016,56.021,55.026,54.041,53.046,52]hexapentaconta-1(51),2(27),5,7,9(56),10(15),11,13,17,19,21(55),22,24,26(54),30,32,34(53),35(40),36,38,42,44,46(52),47,49-pentacosaene?

7,12,32,37-tetrakis(3,5-ditert-butylphenyl)-3,16,28,41-tetraza-4-borahexadecacyclo[26.22.1.13,22.14,17.15,9.129,42.130,34.02,27.010,15.035,40.047,51.016,56.021,55.026,54.041,53.046,52]hexapentaconta-1(51),2(27),5,7,9(56),10(15),11,13,17,19,21(55),22,24,26(54),30,32,34(53),35(40),36,38,42,44,46(52),47,49-pentacosaene has a molecular weight of 1459.87 g/mol, XLogP of 27.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,12,32,37-tetrakis(3,5-ditert-butylphenyl)-3,16,28,41-tetraza-4-borahexadecacyclo[26.22.1.13,22.14,17.15,9.129,42.130,34.02,27.010,15.035,40.047,51.016,56.021,55.026,54.041,53.046,52]hexapentaconta-1(51),2(27),5,7,9(56),10(15),11,13,17,19,21(55),22,24,26(54),30,32,34(53),35(40),36,38,42,44,46(52),47,49-pentacosaene is sourced from PubChem (CID 172507958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).