21,26-ditert-butyl-33-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-30,36-diaza-18-borapentadecacyclo[34.18.1.118,31.119,23.02,15.03,8.09,14.017,55.024,29.037,54.040,53.041,46.047,52.030,57.035,56]heptapentaconta-1(55),2(15),3,5,7,9,11,13,16,19,21,23(57),24(29),25,27,31(56),32,34,37(54),38,40(53),41,43,45,47,49,51-heptacosaene

C75H52BN7 — CID 176875545

About 21,26-ditert-butyl-33-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-30,36-diaza-18-borapentadecacyclo[34.18.1.118,31.119,23.02,15.03,8.09,14.017,55.024,29.037,54.040,53.041,46.047,52.030,57.035,56]heptapentaconta-1(55),2(15),3,5,7,9,11,13,16,19,21,23(57),24(29),25,27,31(56),32,34,37(54),38,40(53),41,43,45,47,49,51-heptacosaene

21,26-ditert-butyl-33-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-30,36-diaza-18-borapentadecacyclo[34.18.1.118,31.119,23.02,15.03,8.09,14.017,55.024,29.037,54.040,53.041,46.047,52.030,57.035,56]heptapentaconta-1(55),2(15),3,5,7,9,11,13,16,19,21,23(57),24(29),25,27,31(56),32,34,37(54),38,40(53),41,43,45,47,49,51-heptacosaene (PubChem CID 176875545) has the molecular formula C75H52BN7 and a molecular weight of 1062.10 g/mol. Its IUPAC name is 21,26-ditert-butyl-33-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-30,36-diaza-18-borapentadecacyclo[34.18.1.118,31.119,23.02,15.03,8.09,14.017,55.024,29.037,54.040,53.041,46.047,52.030,57.035,56]heptapentaconta-1(55),2(15),3,5,7,9,11,13,16,19,21,23(57),24(29),25,27,31(56),32,34,37(54),38,40(53),41,43,45,47,49,51-heptacosaene.

Molecular Properties

• Compound Name: 21,26-ditert-butyl-33-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-30,36-diaza-18-borapentadecacyclo[34.18.1.118,31.119,23.02,15.03,8.09,14.017,55.024,29.037,54.040,53.041,46.047,52.030,57.035,56]heptapentaconta-1(55),2(15),3,5,7,9,11,13,16,19,21,23(57),24(29),25,27,31(56),32,34,37(54),38,40(53),41,43,45,47,49,51-heptacosaene
• PubChem CID: 176875545
• Molecular Formula: C75H52BN7
• Molecular Weight: 1062.10 g/mol
• Exact Mass: 1061.44
• IUPAC Name: 21,26-ditert-butyl-33-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-30,36-diaza-18-borapentadecacyclo[34.18.1.118,31.119,23.02,15.03,8.09,14.017,55.024,29.037,54.040,53.041,46.047,52.030,57.035,56]heptapentaconta-1(55),2(15),3,5,7,9,11,13,16,19,21,23(57),24(29),25,27,31(56),32,34,37(54),38,40(53),41,43,45,47,49,51-heptacosaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1cc(-c2nc(-c4cccnc4)nc(-c4cccnc4)n2)cc2c1B3c1cc3c4ccccc4c4ccccc4c3c3c4c5c6ccccc6c6ccccc6c5ccc4n-2c13
• InChI: InChI=1S/C75H52BN7/c1-74(2,3)44-27-29-60-55(35-44)57-36-45(75(4,5)6)37-58-69(57)82(60)62-33-43(73-80-71(41-17-15-31-77-39-41)79-72(81-73)42-18-16-32-78-40-42)34-63-68(62)76(58)59-38-56-51-24-10-8-20-47(51)49-22-12-14-26-53(49)65(56)67-66-61(83(63)70(59)67)30-28-54-50-23-9-7-19-46(50)48-21-11-13-25-52(48)64(54)66/h7-40H,1-6H3
• InChIKey: YHQBQWUTQQBZHM-UHFFFAOYSA-N
• XLogP: 16.51
• TPSA: 74.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1062.10
LogP ≤ 5	16.51
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 21,26-ditert-butyl-33-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-30,36-diaza-18-borapentadecacyclo[34.18.1.118,31.119,23.02,15.03,8.09,14.017,55.024,29.037,54.040,53.041,46.047,52.030,57.035,56]heptapentaconta-1(55),2(15),3,5,7,9,11,13,16,19,21,23(57),24(29),25,27,31(56),32,34,37(54),38,40(53),41,43,45,47,49,51-heptacosaene?

The IUPAC name of 21,26-ditert-butyl-33-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-30,36-diaza-18-borapentadecacyclo[34.18.1.118,31.119,23.02,15.03,8.09,14.017,55.024,29.037,54.040,53.041,46.047,52.030,57.035,56]heptapentaconta-1(55),2(15),3,5,7,9,11,13,16,19,21,23(57),24(29),25,27,31(56),32,34,37(54),38,40(53),41,43,45,47,49,51-heptacosaene (CID 176875545) is 21,26-ditert-butyl-33-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-30,36-diaza-18-borapentadecacyclo[34.18.1.118,31.119,23.02,15.03,8.09,14.017,55.024,29.037,54.040,53.041,46.047,52.030,57.035,56]heptapentaconta-1(55),2(15),3,5,7,9,11,13,16,19,21,23(57),24(29),25,27,31(56),32,34,37(54),38,40(53),41,43,45,47,49,51-heptacosaene.

What is the SMILES notation for 21,26-ditert-butyl-33-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-30,36-diaza-18-borapentadecacyclo[34.18.1.118,31.119,23.02,15.03,8.09,14.017,55.024,29.037,54.040,53.041,46.047,52.030,57.035,56]heptapentaconta-1(55),2(15),3,5,7,9,11,13,16,19,21,23(57),24(29),25,27,31(56),32,34,37(54),38,40(53),41,43,45,47,49,51-heptacosaene?

The canonical SMILES for 21,26-ditert-butyl-33-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-30,36-diaza-18-borapentadecacyclo[34.18.1.118,31.119,23.02,15.03,8.09,14.017,55.024,29.037,54.040,53.041,46.047,52.030,57.035,56]heptapentaconta-1(55),2(15),3,5,7,9,11,13,16,19,21,23(57),24(29),25,27,31(56),32,34,37(54),38,40(53),41,43,45,47,49,51-heptacosaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1cc(-c2nc(-c4cccnc4)nc(-c4cccnc4)n2)cc2c1B3c1cc3c4ccccc4c4ccccc4c3c3c4c5c6ccccc6c6ccccc6c5ccc4n-2c13.

What is the InChIKey of 21,26-ditert-butyl-33-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-30,36-diaza-18-borapentadecacyclo[34.18.1.118,31.119,23.02,15.03,8.09,14.017,55.024,29.037,54.040,53.041,46.047,52.030,57.035,56]heptapentaconta-1(55),2(15),3,5,7,9,11,13,16,19,21,23(57),24(29),25,27,31(56),32,34,37(54),38,40(53),41,43,45,47,49,51-heptacosaene?

The InChIKey is YHQBQWUTQQBZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H52BN7/c1-74(2,3)44-27-29-60-55(35-44)57-36-45(75(4,5)6)37-58-69(57)82(60)62-33-43(73-80-71(41-17-15-31-77-39-41)79-72(81-73)42-18-16-32-78-40-42)34-63-68(62)76(58)59-38-56-51-24-10-8-20-47(51)49-22-12-14-26-53(49)65(56)67-66-61(83(63)70(59)67)30-28-54-50-23-9-7-19-46(50)48-21-11-13-25-52(48)64(54)66/h7-40H,1-6H3.

What are the key properties of 21,26-ditert-butyl-33-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-30,36-diaza-18-borapentadecacyclo[34.18.1.118,31.119,23.02,15.03,8.09,14.017,55.024,29.037,54.040,53.041,46.047,52.030,57.035,56]heptapentaconta-1(55),2(15),3,5,7,9,11,13,16,19,21,23(57),24(29),25,27,31(56),32,34,37(54),38,40(53),41,43,45,47,49,51-heptacosaene?

21,26-ditert-butyl-33-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-30,36-diaza-18-borapentadecacyclo[34.18.1.118,31.119,23.02,15.03,8.09,14.017,55.024,29.037,54.040,53.041,46.047,52.030,57.035,56]heptapentaconta-1(55),2(15),3,5,7,9,11,13,16,19,21,23(57),24(29),25,27,31(56),32,34,37(54),38,40(53),41,43,45,47,49,51-heptacosaene has a molecular weight of 1062.10 g/mol, XLogP of 16.51, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 21,26-ditert-butyl-33-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-30,36-diaza-18-borapentadecacyclo[34.18.1.118,31.119,23.02,15.03,8.09,14.017,55.024,29.037,54.040,53.041,46.047,52.030,57.035,56]heptapentaconta-1(55),2(15),3,5,7,9,11,13,16,19,21,23(57),24(29),25,27,31(56),32,34,37(54),38,40(53),41,43,45,47,49,51-heptacosaene is sourced from PubChem (CID 176875545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).