9,20,41,49-tetratert-butyl-27,34-diaza-1,13,24,37-tetraboraoctadecacyclo[33.17.1.12,6.03,34.04,27.05,13.07,12.011,15.014,26.017,25.018,23.024,29.028,33.032,37.036,44.038,43.046,53.047,52]tetrapentaconta-2(54),3,5,7(12),8,10,14(26),15,17(25),18(23),19,21,28,30,32,35,38(43),39,41,44,46(53),47(52),48,50-tetracosaene

C64H52B4N2 — CID 174025982

About 9,20,41,49-tetratert-butyl-27,34-diaza-1,13,24,37-tetraboraoctadecacyclo[33.17.1.12,6.03,34.04,27.05,13.07,12.011,15.014,26.017,25.018,23.024,29.028,33.032,37.036,44.038,43.046,53.047,52]tetrapentaconta-2(54),3,5,7(12),8,10,14(26),15,17(25),18(23),19,21,28,30,32,35,38(43),39,41,44,46(53),47(52),48,50-tetracosaene

9,20,41,49-tetratert-butyl-27,34-diaza-1,13,24,37-tetraboraoctadecacyclo[33.17.1.12,6.03,34.04,27.05,13.07,12.011,15.014,26.017,25.018,23.024,29.028,33.032,37.036,44.038,43.046,53.047,52]tetrapentaconta-2(54),3,5,7(12),8,10,14(26),15,17(25),18(23),19,21,28,30,32,35,38(43),39,41,44,46(53),47(52),48,50-tetracosaene (PubChem CID 174025982) has the molecular formula C64H52B4N2 and a molecular weight of 892.38 g/mol. Its IUPAC name is 9,20,41,49-tetratert-butyl-27,34-diaza-1,13,24,37-tetraboraoctadecacyclo[33.17.1.12,6.03,34.04,27.05,13.07,12.011,15.014,26.017,25.018,23.024,29.028,33.032,37.036,44.038,43.046,53.047,52]tetrapentaconta-2(54),3,5,7(12),8,10,14(26),15,17(25),18(23),19,21,28,30,32,35,38(43),39,41,44,46(53),47(52),48,50-tetracosaene.

Molecular Properties

• Compound Name: 9,20,41,49-tetratert-butyl-27,34-diaza-1,13,24,37-tetraboraoctadecacyclo[33.17.1.12,6.03,34.04,27.05,13.07,12.011,15.014,26.017,25.018,23.024,29.028,33.032,37.036,44.038,43.046,53.047,52]tetrapentaconta-2(54),3,5,7(12),8,10,14(26),15,17(25),18(23),19,21,28,30,32,35,38(43),39,41,44,46(53),47(52),48,50-tetracosaene
• PubChem CID: 174025982
• Molecular Formula: C64H52B4N2
• Molecular Weight: 892.38 g/mol
• Exact Mass: 892.45
• IUPAC Name: 9,20,41,49-tetratert-butyl-27,34-diaza-1,13,24,37-tetraboraoctadecacyclo[33.17.1.12,6.03,34.04,27.05,13.07,12.011,15.014,26.017,25.018,23.024,29.028,33.032,37.036,44.038,43.046,53.047,52]tetrapentaconta-2(54),3,5,7(12),8,10,14(26),15,17(25),18(23),19,21,28,30,32,35,38(43),39,41,44,46(53),47(52),48,50-tetracosaene
• SMILES: CC(C)(C)c1ccc2c(c1)-c1cc3c4c5c1B2c1ccc2c6c1N5c1c(cc5c7c1N6c1c6c(cc8c1B7c1c-8cc(C(C)(C)C)cc1-5)-c1cc(C(C)(C)C)ccc1B26)B4c1ccc(C(C)(C)C)cc1-3
• InChI: InChI=1S/C64H52B4N2/c1-61(2,3)29-13-16-43-33(21-29)38-26-39-35-23-31(63(7,8)9)15-18-45(35)67-48-28-42-37-25-32(64(10,11)12)24-36-41-27-40-34-22-30(62(4,5)6)14-17-44(34)66-47-20-19-46-55-56(47)70-59(51(40)66)53(41)68(49(36)37)54(42)60(70)57(48)69(55)58(52(39)67)50(38)65(43)46/h13-28H,1-12H3
• InChIKey: XWYPXYUXKWOJEQ-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.38
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,20,41,49-tetratert-butyl-27,34-diaza-1,13,24,37-tetraboraoctadecacyclo[33.17.1.12,6.03,34.04,27.05,13.07,12.011,15.014,26.017,25.018,23.024,29.028,33.032,37.036,44.038,43.046,53.047,52]tetrapentaconta-2(54),3,5,7(12),8,10,14(26),15,17(25),18(23),19,21,28,30,32,35,38(43),39,41,44,46(53),47(52),48,50-tetracosaene?

The IUPAC name of 9,20,41,49-tetratert-butyl-27,34-diaza-1,13,24,37-tetraboraoctadecacyclo[33.17.1.12,6.03,34.04,27.05,13.07,12.011,15.014,26.017,25.018,23.024,29.028,33.032,37.036,44.038,43.046,53.047,52]tetrapentaconta-2(54),3,5,7(12),8,10,14(26),15,17(25),18(23),19,21,28,30,32,35,38(43),39,41,44,46(53),47(52),48,50-tetracosaene (CID 174025982) is 9,20,41,49-tetratert-butyl-27,34-diaza-1,13,24,37-tetraboraoctadecacyclo[33.17.1.12,6.03,34.04,27.05,13.07,12.011,15.014,26.017,25.018,23.024,29.028,33.032,37.036,44.038,43.046,53.047,52]tetrapentaconta-2(54),3,5,7(12),8,10,14(26),15,17(25),18(23),19,21,28,30,32,35,38(43),39,41,44,46(53),47(52),48,50-tetracosaene.

What is the SMILES notation for 9,20,41,49-tetratert-butyl-27,34-diaza-1,13,24,37-tetraboraoctadecacyclo[33.17.1.12,6.03,34.04,27.05,13.07,12.011,15.014,26.017,25.018,23.024,29.028,33.032,37.036,44.038,43.046,53.047,52]tetrapentaconta-2(54),3,5,7(12),8,10,14(26),15,17(25),18(23),19,21,28,30,32,35,38(43),39,41,44,46(53),47(52),48,50-tetracosaene?

The canonical SMILES for 9,20,41,49-tetratert-butyl-27,34-diaza-1,13,24,37-tetraboraoctadecacyclo[33.17.1.12,6.03,34.04,27.05,13.07,12.011,15.014,26.017,25.018,23.024,29.028,33.032,37.036,44.038,43.046,53.047,52]tetrapentaconta-2(54),3,5,7(12),8,10,14(26),15,17(25),18(23),19,21,28,30,32,35,38(43),39,41,44,46(53),47(52),48,50-tetracosaene is CC(C)(C)c1ccc2c(c1)-c1cc3c4c5c1B2c1ccc2c6c1N5c1c(cc5c7c1N6c1c6c(cc8c1B7c1c-8cc(C(C)(C)C)cc1-5)-c1cc(C(C)(C)C)ccc1B26)B4c1ccc(C(C)(C)C)cc1-3.

What is the InChIKey of 9,20,41,49-tetratert-butyl-27,34-diaza-1,13,24,37-tetraboraoctadecacyclo[33.17.1.12,6.03,34.04,27.05,13.07,12.011,15.014,26.017,25.018,23.024,29.028,33.032,37.036,44.038,43.046,53.047,52]tetrapentaconta-2(54),3,5,7(12),8,10,14(26),15,17(25),18(23),19,21,28,30,32,35,38(43),39,41,44,46(53),47(52),48,50-tetracosaene?

The InChIKey is XWYPXYUXKWOJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H52B4N2/c1-61(2,3)29-13-16-43-33(21-29)38-26-39-35-23-31(63(7,8)9)15-18-45(35)67-48-28-42-37-25-32(64(10,11)12)24-36-41-27-40-34-22-30(62(4,5)6)14-17-44(34)66-47-20-19-46-55-56(47)70-59(51(40)66)53(41)68(49(36)37)54(42)60(70)57(48)69(55)58(52(39)67)50(38)65(43)46/h13-28H,1-12H3.

What are the key properties of 9,20,41,49-tetratert-butyl-27,34-diaza-1,13,24,37-tetraboraoctadecacyclo[33.17.1.12,6.03,34.04,27.05,13.07,12.011,15.014,26.017,25.018,23.024,29.028,33.032,37.036,44.038,43.046,53.047,52]tetrapentaconta-2(54),3,5,7(12),8,10,14(26),15,17(25),18(23),19,21,28,30,32,35,38(43),39,41,44,46(53),47(52),48,50-tetracosaene?

9,20,41,49-tetratert-butyl-27,34-diaza-1,13,24,37-tetraboraoctadecacyclo[33.17.1.12,6.03,34.04,27.05,13.07,12.011,15.014,26.017,25.018,23.024,29.028,33.032,37.036,44.038,43.046,53.047,52]tetrapentaconta-2(54),3,5,7(12),8,10,14(26),15,17(25),18(23),19,21,28,30,32,35,38(43),39,41,44,46(53),47(52),48,50-tetracosaene has a molecular weight of 892.38 g/mol, XLogP of 7.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9,20,41,49-tetratert-butyl-27,34-diaza-1,13,24,37-tetraboraoctadecacyclo[33.17.1.12,6.03,34.04,27.05,13.07,12.011,15.014,26.017,25.018,23.024,29.028,33.032,37.036,44.038,43.046,53.047,52]tetrapentaconta-2(54),3,5,7(12),8,10,14(26),15,17(25),18(23),19,21,28,30,32,35,38(43),39,41,44,46(53),47(52),48,50-tetracosaene is sourced from PubChem (CID 174025982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).