[38-(aminomethyl)-30-pyrimidin-2-yl-30-aza-26,34-diborapentadecacyclo[32.17.1.18,12.02,33.04,31.05,29.07,27.013,25.015,23.016,21.035,47.037,45.039,44.048,52.026,53]tripentaconta-1(52),2,4(31),5(29),6,8(53),9,11,13,15(23),16,18,20,24,27,32,35,37(45),39,41,43,46,48,50-tetracosaen-22-yl]methanamine

C56H35B2N5 — CID 159311999

About [38-(aminomethyl)-30-pyrimidin-2-yl-30-aza-26,34-diborapentadecacyclo[32.17.1.18,12.02,33.04,31.05,29.07,27.013,25.015,23.016,21.035,47.037,45.039,44.048,52.026,53]tripentaconta-1(52),2,4(31),5(29),6,8(53),9,11,13,15(23),16,18,20,24,27,32,35,37(45),39,41,43,46,48,50-tetracosaen-22-yl]methanamine

[38-(aminomethyl)-30-pyrimidin-2-yl-30-aza-26,34-diborapentadecacyclo[32.17.1.18,12.02,33.04,31.05,29.07,27.013,25.015,23.016,21.035,47.037,45.039,44.048,52.026,53]tripentaconta-1(52),2,4(31),5(29),6,8(53),9,11,13,15(23),16,18,20,24,27,32,35,37(45),39,41,43,46,48,50-tetracosaen-22-yl]methanamine (PubChem CID 159311999) has the molecular formula C56H35B2N5 and a molecular weight of 799.56 g/mol. Its IUPAC name is [38-(aminomethyl)-30-pyrimidin-2-yl-30-aza-26,34-diborapentadecacyclo[32.17.1.18,12.02,33.04,31.05,29.07,27.013,25.015,23.016,21.035,47.037,45.039,44.048,52.026,53]tripentaconta-1(52),2,4(31),5(29),6,8(53),9,11,13,15(23),16,18,20,24,27,32,35,37(45),39,41,43,46,48,50-tetracosaen-22-yl]methanamine.

Molecular Properties

• Compound Name: [38-(aminomethyl)-30-pyrimidin-2-yl-30-aza-26,34-diborapentadecacyclo[32.17.1.18,12.02,33.04,31.05,29.07,27.013,25.015,23.016,21.035,47.037,45.039,44.048,52.026,53]tripentaconta-1(52),2,4(31),5(29),6,8(53),9,11,13,15(23),16,18,20,24,27,32,35,37(45),39,41,43,46,48,50-tetracosaen-22-yl]methanamine
• PubChem CID: 159311999
• Molecular Formula: C56H35B2N5
• Molecular Weight: 799.56 g/mol
• Exact Mass: 799.31
• IUPAC Name: [38-(aminomethyl)-30-pyrimidin-2-yl-30-aza-26,34-diborapentadecacyclo[32.17.1.18,12.02,33.04,31.05,29.07,27.013,25.015,23.016,21.035,47.037,45.039,44.048,52.026,53]tripentaconta-1(52),2,4(31),5(29),6,8(53),9,11,13,15(23),16,18,20,24,27,32,35,37(45),39,41,43,46,48,50-tetracosaen-22-yl]methanamine
• SMILES: NCC1c2ccccc2-c2cc3c(cc21)B1c2cc4c(cc2-c2cccc-3c21)c1cc2c(cc1n4-c1ncccn1)B1c3cc4c(cc3-c3cccc-2c31)-c1ccccc1C4CN
• InChI: InChI=1S/C56H35B2N5/c59-26-46-30-10-3-1-8-28(30)36-18-40-32-12-5-14-34-42-20-44-45-21-43-35-15-6-13-33-41-19-37-29-9-2-4-11-31(29)47(27-60)39(37)23-49(41)58(55(33)35)51(43)25-53(45)63(56-61-16-7-17-62-56)52(44)24-50(42)57(54(32)34)48(40)22-38(36)46/h1-25,46-47H,26-27,59-60H2
• InChIKey: IWSAAZSLFFBIAX-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 82.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.56
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
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 [38-(aminomethyl)-30-pyrimidin-2-yl-30-aza-26,34-diborapentadecacyclo[32.17.1.18,12.02,33.04,31.05,29.07,27.013,25.015,23.016,21.035,47.037,45.039,44.048,52.026,53]tripentaconta-1(52),2,4(31),5(29),6,8(53),9,11,13,15(23),16,18,20,24,27,32,35,37(45),39,41,43,46,48,50-tetracosaen-22-yl]methanamine?

The IUPAC name of [38-(aminomethyl)-30-pyrimidin-2-yl-30-aza-26,34-diborapentadecacyclo[32.17.1.18,12.02,33.04,31.05,29.07,27.013,25.015,23.016,21.035,47.037,45.039,44.048,52.026,53]tripentaconta-1(52),2,4(31),5(29),6,8(53),9,11,13,15(23),16,18,20,24,27,32,35,37(45),39,41,43,46,48,50-tetracosaen-22-yl]methanamine (CID 159311999) is [38-(aminomethyl)-30-pyrimidin-2-yl-30-aza-26,34-diborapentadecacyclo[32.17.1.18,12.02,33.04,31.05,29.07,27.013,25.015,23.016,21.035,47.037,45.039,44.048,52.026,53]tripentaconta-1(52),2,4(31),5(29),6,8(53),9,11,13,15(23),16,18,20,24,27,32,35,37(45),39,41,43,46,48,50-tetracosaen-22-yl]methanamine.

What is the SMILES notation for [38-(aminomethyl)-30-pyrimidin-2-yl-30-aza-26,34-diborapentadecacyclo[32.17.1.18,12.02,33.04,31.05,29.07,27.013,25.015,23.016,21.035,47.037,45.039,44.048,52.026,53]tripentaconta-1(52),2,4(31),5(29),6,8(53),9,11,13,15(23),16,18,20,24,27,32,35,37(45),39,41,43,46,48,50-tetracosaen-22-yl]methanamine?

The canonical SMILES for [38-(aminomethyl)-30-pyrimidin-2-yl-30-aza-26,34-diborapentadecacyclo[32.17.1.18,12.02,33.04,31.05,29.07,27.013,25.015,23.016,21.035,47.037,45.039,44.048,52.026,53]tripentaconta-1(52),2,4(31),5(29),6,8(53),9,11,13,15(23),16,18,20,24,27,32,35,37(45),39,41,43,46,48,50-tetracosaen-22-yl]methanamine is NCC1c2ccccc2-c2cc3c(cc21)B1c2cc4c(cc2-c2cccc-3c21)c1cc2c(cc1n4-c1ncccn1)B1c3cc4c(cc3-c3cccc-2c31)-c1ccccc1C4CN.

What is the InChIKey of [38-(aminomethyl)-30-pyrimidin-2-yl-30-aza-26,34-diborapentadecacyclo[32.17.1.18,12.02,33.04,31.05,29.07,27.013,25.015,23.016,21.035,47.037,45.039,44.048,52.026,53]tripentaconta-1(52),2,4(31),5(29),6,8(53),9,11,13,15(23),16,18,20,24,27,32,35,37(45),39,41,43,46,48,50-tetracosaen-22-yl]methanamine?

The InChIKey is IWSAAZSLFFBIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35B2N5/c59-26-46-30-10-3-1-8-28(30)36-18-40-32-12-5-14-34-42-20-44-45-21-43-35-15-6-13-33-41-19-37-29-9-2-4-11-31(29)47(27-60)39(37)23-49(41)58(55(33)35)51(43)25-53(45)63(56-61-16-7-17-62-56)52(44)24-50(42)57(54(32)34)48(40)22-38(36)46/h1-25,46-47H,26-27,59-60H2.

What are the key properties of [38-(aminomethyl)-30-pyrimidin-2-yl-30-aza-26,34-diborapentadecacyclo[32.17.1.18,12.02,33.04,31.05,29.07,27.013,25.015,23.016,21.035,47.037,45.039,44.048,52.026,53]tripentaconta-1(52),2,4(31),5(29),6,8(53),9,11,13,15(23),16,18,20,24,27,32,35,37(45),39,41,43,46,48,50-tetracosaen-22-yl]methanamine?

[38-(aminomethyl)-30-pyrimidin-2-yl-30-aza-26,34-diborapentadecacyclo[32.17.1.18,12.02,33.04,31.05,29.07,27.013,25.015,23.016,21.035,47.037,45.039,44.048,52.026,53]tripentaconta-1(52),2,4(31),5(29),6,8(53),9,11,13,15(23),16,18,20,24,27,32,35,37(45),39,41,43,46,48,50-tetracosaen-22-yl]methanamine has a molecular weight of 799.56 g/mol, XLogP of 6.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [38-(aminomethyl)-30-pyrimidin-2-yl-30-aza-26,34-diborapentadecacyclo[32.17.1.18,12.02,33.04,31.05,29.07,27.013,25.015,23.016,21.035,47.037,45.039,44.048,52.026,53]tripentaconta-1(52),2,4(31),5(29),6,8(53),9,11,13,15(23),16,18,20,24,27,32,35,37(45),39,41,43,46,48,50-tetracosaen-22-yl]methanamine is sourced from PubChem (CID 159311999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).