27-phenyl-4,10,27,36,42-pentaza-19,51-diboraheptadecacyclo[34.19.1.14,20.15,9.110,14.137,41.142,46.02,35.03,25.026,34.028,33.052,56.018,60.019,61.024,59.050,57.051,58]henhexaconta-1(55),2(35),3(25),5(61),6,8,14,16,18(60),20(59),21,23,26(34),28,30,32,37(58),38,40,46,48,50(57),52(56),53-tetracosaene

C60H39B2N5 — CID 160864679

About 27-phenyl-4,10,27,36,42-pentaza-19,51-diboraheptadecacyclo[34.19.1.14,20.15,9.110,14.137,41.142,46.02,35.03,25.026,34.028,33.052,56.018,60.019,61.024,59.050,57.051,58]henhexaconta-1(55),2(35),3(25),5(61),6,8,14,16,18(60),20(59),21,23,26(34),28,30,32,37(58),38,40,46,48,50(57),52(56),53-tetracosaene

27-phenyl-4,10,27,36,42-pentaza-19,51-diboraheptadecacyclo[34.19.1.14,20.15,9.110,14.137,41.142,46.02,35.03,25.026,34.028,33.052,56.018,60.019,61.024,59.050,57.051,58]henhexaconta-1(55),2(35),3(25),5(61),6,8,14,16,18(60),20(59),21,23,26(34),28,30,32,37(58),38,40,46,48,50(57),52(56),53-tetracosaene (PubChem CID 160864679) has the molecular formula C60H39B2N5 and a molecular weight of 851.63 g/mol. Its IUPAC name is 27-phenyl-4,10,27,36,42-pentaza-19,51-diboraheptadecacyclo[34.19.1.14,20.15,9.110,14.137,41.142,46.02,35.03,25.026,34.028,33.052,56.018,60.019,61.024,59.050,57.051,58]henhexaconta-1(55),2(35),3(25),5(61),6,8,14,16,18(60),20(59),21,23,26(34),28,30,32,37(58),38,40,46,48,50(57),52(56),53-tetracosaene.

Molecular Properties

• Compound Name: 27-phenyl-4,10,27,36,42-pentaza-19,51-diboraheptadecacyclo[34.19.1.14,20.15,9.110,14.137,41.142,46.02,35.03,25.026,34.028,33.052,56.018,60.019,61.024,59.050,57.051,58]henhexaconta-1(55),2(35),3(25),5(61),6,8,14,16,18(60),20(59),21,23,26(34),28,30,32,37(58),38,40,46,48,50(57),52(56),53-tetracosaene
• PubChem CID: 160864679
• Molecular Formula: C60H39B2N5
• Molecular Weight: 851.63 g/mol
• Exact Mass: 851.34
• IUPAC Name: 27-phenyl-4,10,27,36,42-pentaza-19,51-diboraheptadecacyclo[34.19.1.14,20.15,9.110,14.137,41.142,46.02,35.03,25.026,34.028,33.052,56.018,60.019,61.024,59.050,57.051,58]henhexaconta-1(55),2(35),3(25),5(61),6,8,14,16,18(60),20(59),21,23,26(34),28,30,32,37(58),38,40,46,48,50(57),52(56),53-tetracosaene
• SMILES: c1ccc(-n2c3ccccc3c3c2c2c4cccc5c4n(c2c2c4cccc6c4n(c32)-c2cccc3c2B6c2cccc4c2N3CCC4)-c2cccc3c2B5c2cccc4c2N3CCC4)cc1
• InChI: InChI=1S/C60H39B2N5/c1-2-18-36(19-3-1)65-44-27-5-4-20-37(44)49-58(65)50-38-21-8-25-42-56(38)67(48-31-11-29-46-53(48)61(42)40-23-6-14-34-17-13-33-64(46)54(34)40)60(50)51-39-22-9-26-43-57(39)66(59(49)51)47-30-10-28-45-52(47)62(43)41-24-7-15-35-16-12-32-63(45)55(35)41/h1-11,14-15,18-31H,12-13,16-17,32-33H2
• InChIKey: QUHCDFGBXCMZQO-UHFFFAOYSA-N
• XLogP: 9.43
• TPSA: 21.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.63
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 27-phenyl-4,10,27,36,42-pentaza-19,51-diboraheptadecacyclo[34.19.1.14,20.15,9.110,14.137,41.142,46.02,35.03,25.026,34.028,33.052,56.018,60.019,61.024,59.050,57.051,58]henhexaconta-1(55),2(35),3(25),5(61),6,8,14,16,18(60),20(59),21,23,26(34),28,30,32,37(58),38,40,46,48,50(57),52(56),53-tetracosaene?

The IUPAC name of 27-phenyl-4,10,27,36,42-pentaza-19,51-diboraheptadecacyclo[34.19.1.14,20.15,9.110,14.137,41.142,46.02,35.03,25.026,34.028,33.052,56.018,60.019,61.024,59.050,57.051,58]henhexaconta-1(55),2(35),3(25),5(61),6,8,14,16,18(60),20(59),21,23,26(34),28,30,32,37(58),38,40,46,48,50(57),52(56),53-tetracosaene (CID 160864679) is 27-phenyl-4,10,27,36,42-pentaza-19,51-diboraheptadecacyclo[34.19.1.14,20.15,9.110,14.137,41.142,46.02,35.03,25.026,34.028,33.052,56.018,60.019,61.024,59.050,57.051,58]henhexaconta-1(55),2(35),3(25),5(61),6,8,14,16,18(60),20(59),21,23,26(34),28,30,32,37(58),38,40,46,48,50(57),52(56),53-tetracosaene.

What is the SMILES notation for 27-phenyl-4,10,27,36,42-pentaza-19,51-diboraheptadecacyclo[34.19.1.14,20.15,9.110,14.137,41.142,46.02,35.03,25.026,34.028,33.052,56.018,60.019,61.024,59.050,57.051,58]henhexaconta-1(55),2(35),3(25),5(61),6,8,14,16,18(60),20(59),21,23,26(34),28,30,32,37(58),38,40,46,48,50(57),52(56),53-tetracosaene?

The canonical SMILES for 27-phenyl-4,10,27,36,42-pentaza-19,51-diboraheptadecacyclo[34.19.1.14,20.15,9.110,14.137,41.142,46.02,35.03,25.026,34.028,33.052,56.018,60.019,61.024,59.050,57.051,58]henhexaconta-1(55),2(35),3(25),5(61),6,8,14,16,18(60),20(59),21,23,26(34),28,30,32,37(58),38,40,46,48,50(57),52(56),53-tetracosaene is c1ccc(-n2c3ccccc3c3c2c2c4cccc5c4n(c2c2c4cccc6c4n(c32)-c2cccc3c2B6c2cccc4c2N3CCC4)-c2cccc3c2B5c2cccc4c2N3CCC4)cc1.

What is the InChIKey of 27-phenyl-4,10,27,36,42-pentaza-19,51-diboraheptadecacyclo[34.19.1.14,20.15,9.110,14.137,41.142,46.02,35.03,25.026,34.028,33.052,56.018,60.019,61.024,59.050,57.051,58]henhexaconta-1(55),2(35),3(25),5(61),6,8,14,16,18(60),20(59),21,23,26(34),28,30,32,37(58),38,40,46,48,50(57),52(56),53-tetracosaene?

The InChIKey is QUHCDFGBXCMZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H39B2N5/c1-2-18-36(19-3-1)65-44-27-5-4-20-37(44)49-58(65)50-38-21-8-25-42-56(38)67(48-31-11-29-46-53(48)61(42)40-23-6-14-34-17-13-33-64(46)54(34)40)60(50)51-39-22-9-26-43-57(39)66(59(49)51)47-30-10-28-45-52(47)62(43)41-24-7-15-35-16-12-32-63(45)55(35)41/h1-11,14-15,18-31H,12-13,16-17,32-33H2.

What are the key properties of 27-phenyl-4,10,27,36,42-pentaza-19,51-diboraheptadecacyclo[34.19.1.14,20.15,9.110,14.137,41.142,46.02,35.03,25.026,34.028,33.052,56.018,60.019,61.024,59.050,57.051,58]henhexaconta-1(55),2(35),3(25),5(61),6,8,14,16,18(60),20(59),21,23,26(34),28,30,32,37(58),38,40,46,48,50(57),52(56),53-tetracosaene?

27-phenyl-4,10,27,36,42-pentaza-19,51-diboraheptadecacyclo[34.19.1.14,20.15,9.110,14.137,41.142,46.02,35.03,25.026,34.028,33.052,56.018,60.019,61.024,59.050,57.051,58]henhexaconta-1(55),2(35),3(25),5(61),6,8,14,16,18(60),20(59),21,23,26(34),28,30,32,37(58),38,40,46,48,50(57),52(56),53-tetracosaene has a molecular weight of 851.63 g/mol, XLogP of 9.43, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 27-phenyl-4,10,27,36,42-pentaza-19,51-diboraheptadecacyclo[34.19.1.14,20.15,9.110,14.137,41.142,46.02,35.03,25.026,34.028,33.052,56.018,60.019,61.024,59.050,57.051,58]henhexaconta-1(55),2(35),3(25),5(61),6,8,14,16,18(60),20(59),21,23,26(34),28,30,32,37(58),38,40,46,48,50(57),52(56),53-tetracosaene is sourced from PubChem (CID 160864679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).