21-tert-butyl-25-(4-tert-butylphenyl)-28-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-25,31-diaza-18-boratridecacyclo[29.18.1.118,26.02,15.03,8.09,14.017,50.019,24.032,49.035,48.036,41.042,47.030,51]henpentaconta-1(50),2(15),3,5,7,9,11,13,16,19(24),20,22,26,28,30(51),32(49),33,35(48),36,38,40,42,44,46-tetracosaene

C75H54BN7 — CID 176875514

About 21-tert-butyl-25-(4-tert-butylphenyl)-28-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-25,31-diaza-18-boratridecacyclo[29.18.1.118,26.02,15.03,8.09,14.017,50.019,24.032,49.035,48.036,41.042,47.030,51]henpentaconta-1(50),2(15),3,5,7,9,11,13,16,19(24),20,22,26,28,30(51),32(49),33,35(48),36,38,40,42,44,46-tetracosaene

21-tert-butyl-25-(4-tert-butylphenyl)-28-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-25,31-diaza-18-boratridecacyclo[29.18.1.118,26.02,15.03,8.09,14.017,50.019,24.032,49.035,48.036,41.042,47.030,51]henpentaconta-1(50),2(15),3,5,7,9,11,13,16,19(24),20,22,26,28,30(51),32(49),33,35(48),36,38,40,42,44,46-tetracosaene (PubChem CID 176875514) has the molecular formula C75H54BN7 and a molecular weight of 1064.12 g/mol. Its IUPAC name is 21-tert-butyl-25-(4-tert-butylphenyl)-28-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-25,31-diaza-18-boratridecacyclo[29.18.1.118,26.02,15.03,8.09,14.017,50.019,24.032,49.035,48.036,41.042,47.030,51]henpentaconta-1(50),2(15),3,5,7,9,11,13,16,19(24),20,22,26,28,30(51),32(49),33,35(48),36,38,40,42,44,46-tetracosaene.

Molecular Properties

• Compound Name: 21-tert-butyl-25-(4-tert-butylphenyl)-28-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-25,31-diaza-18-boratridecacyclo[29.18.1.118,26.02,15.03,8.09,14.017,50.019,24.032,49.035,48.036,41.042,47.030,51]henpentaconta-1(50),2(15),3,5,7,9,11,13,16,19(24),20,22,26,28,30(51),32(49),33,35(48),36,38,40,42,44,46-tetracosaene
• PubChem CID: 176875514
• Molecular Formula: C75H54BN7
• Molecular Weight: 1064.12 g/mol
• Exact Mass: 1063.45
• IUPAC Name: 21-tert-butyl-25-(4-tert-butylphenyl)-28-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-25,31-diaza-18-boratridecacyclo[29.18.1.118,26.02,15.03,8.09,14.017,50.019,24.032,49.035,48.036,41.042,47.030,51]henpentaconta-1(50),2(15),3,5,7,9,11,13,16,19(24),20,22,26,28,30(51),32(49),33,35(48),36,38,40,42,44,46-tetracosaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c2cc(-c2nc(-c5cccnc5)nc(-c5cccnc5)n2)cc4-n2c4ccc5c6ccccc6c6ccccc6c5c4c4c5c6ccccc6c6ccccc6c5cc3c42)cc1
• InChI: InChI=1S/C75H54BN7/c1-74(2,3)46-27-30-48(31-28-46)82-61-33-29-47(75(4,5)6)39-59(61)76-60-40-58-54-24-10-8-20-50(54)52-22-12-14-26-56(52)66(58)68-67-62(34-32-57-53-23-9-7-19-49(53)51-21-11-13-25-55(51)65(57)67)83(70(60)68)64-38-45(37-63(82)69(64)76)73-80-71(43-17-15-35-77-41-43)79-72(81-73)44-18-16-36-78-42-44/h7-42H,1-6H3
• InChIKey: BAJXZQQSUAHYNR-UHFFFAOYSA-N
• XLogP: 16.89
• TPSA: 72.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1064.12
LogP ≤ 5	16.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 21-tert-butyl-25-(4-tert-butylphenyl)-28-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-25,31-diaza-18-boratridecacyclo[29.18.1.118,26.02,15.03,8.09,14.017,50.019,24.032,49.035,48.036,41.042,47.030,51]henpentaconta-1(50),2(15),3,5,7,9,11,13,16,19(24),20,22,26,28,30(51),32(49),33,35(48),36,38,40,42,44,46-tetracosaene?

The IUPAC name of 21-tert-butyl-25-(4-tert-butylphenyl)-28-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-25,31-diaza-18-boratridecacyclo[29.18.1.118,26.02,15.03,8.09,14.017,50.019,24.032,49.035,48.036,41.042,47.030,51]henpentaconta-1(50),2(15),3,5,7,9,11,13,16,19(24),20,22,26,28,30(51),32(49),33,35(48),36,38,40,42,44,46-tetracosaene (CID 176875514) is 21-tert-butyl-25-(4-tert-butylphenyl)-28-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-25,31-diaza-18-boratridecacyclo[29.18.1.118,26.02,15.03,8.09,14.017,50.019,24.032,49.035,48.036,41.042,47.030,51]henpentaconta-1(50),2(15),3,5,7,9,11,13,16,19(24),20,22,26,28,30(51),32(49),33,35(48),36,38,40,42,44,46-tetracosaene.

What is the SMILES notation for 21-tert-butyl-25-(4-tert-butylphenyl)-28-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-25,31-diaza-18-boratridecacyclo[29.18.1.118,26.02,15.03,8.09,14.017,50.019,24.032,49.035,48.036,41.042,47.030,51]henpentaconta-1(50),2(15),3,5,7,9,11,13,16,19(24),20,22,26,28,30(51),32(49),33,35(48),36,38,40,42,44,46-tetracosaene?

The canonical SMILES for 21-tert-butyl-25-(4-tert-butylphenyl)-28-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-25,31-diaza-18-boratridecacyclo[29.18.1.118,26.02,15.03,8.09,14.017,50.019,24.032,49.035,48.036,41.042,47.030,51]henpentaconta-1(50),2(15),3,5,7,9,11,13,16,19(24),20,22,26,28,30(51),32(49),33,35(48),36,38,40,42,44,46-tetracosaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c2cc(-c2nc(-c5cccnc5)nc(-c5cccnc5)n2)cc4-n2c4ccc5c6ccccc6c6ccccc6c5c4c4c5c6ccccc6c6ccccc6c5cc3c42)cc1.

What is the InChIKey of 21-tert-butyl-25-(4-tert-butylphenyl)-28-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-25,31-diaza-18-boratridecacyclo[29.18.1.118,26.02,15.03,8.09,14.017,50.019,24.032,49.035,48.036,41.042,47.030,51]henpentaconta-1(50),2(15),3,5,7,9,11,13,16,19(24),20,22,26,28,30(51),32(49),33,35(48),36,38,40,42,44,46-tetracosaene?

The InChIKey is BAJXZQQSUAHYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H54BN7/c1-74(2,3)46-27-30-48(31-28-46)82-61-33-29-47(75(4,5)6)39-59(61)76-60-40-58-54-24-10-8-20-50(54)52-22-12-14-26-56(52)66(58)68-67-62(34-32-57-53-23-9-7-19-49(53)51-21-11-13-25-55(51)65(57)67)83(70(60)68)64-38-45(37-63(82)69(64)76)73-80-71(43-17-15-35-77-41-43)79-72(81-73)44-18-16-36-78-42-44/h7-42H,1-6H3.

What are the key properties of 21-tert-butyl-25-(4-tert-butylphenyl)-28-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-25,31-diaza-18-boratridecacyclo[29.18.1.118,26.02,15.03,8.09,14.017,50.019,24.032,49.035,48.036,41.042,47.030,51]henpentaconta-1(50),2(15),3,5,7,9,11,13,16,19(24),20,22,26,28,30(51),32(49),33,35(48),36,38,40,42,44,46-tetracosaene?

21-tert-butyl-25-(4-tert-butylphenyl)-28-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-25,31-diaza-18-boratridecacyclo[29.18.1.118,26.02,15.03,8.09,14.017,50.019,24.032,49.035,48.036,41.042,47.030,51]henpentaconta-1(50),2(15),3,5,7,9,11,13,16,19(24),20,22,26,28,30(51),32(49),33,35(48),36,38,40,42,44,46-tetracosaene has a molecular weight of 1064.12 g/mol, XLogP of 16.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 21-tert-butyl-25-(4-tert-butylphenyl)-28-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-25,31-diaza-18-boratridecacyclo[29.18.1.118,26.02,15.03,8.09,14.017,50.019,24.032,49.035,48.036,41.042,47.030,51]henpentaconta-1(50),2(15),3,5,7,9,11,13,16,19(24),20,22,26,28,30(51),32(49),33,35(48),36,38,40,42,44,46-tetracosaene is sourced from PubChem (CID 176875514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).