5,9,23,27-tetratert-butyl-16-pyrimidin-2-yl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene

C50H51BN4 — CID 169047640

About 5,9,23,27-tetratert-butyl-16-pyrimidin-2-yl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene

5,9,23,27-tetratert-butyl-16-pyrimidin-2-yl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene (PubChem CID 169047640) has the molecular formula C50H51BN4 and a molecular weight of 718.80 g/mol. Its IUPAC name is 5,9,23,27-tetratert-butyl-16-pyrimidin-2-yl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene.

Molecular Properties

• Compound Name: 5,9,23,27-tetratert-butyl-16-pyrimidin-2-yl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene
• PubChem CID: 169047640
• Molecular Formula: C50H51BN4
• Molecular Weight: 718.80 g/mol
• Exact Mass: 718.42
• IUPAC Name: 5,9,23,27-tetratert-butyl-16-pyrimidin-2-yl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1c(C(C)(C)C)ccc3c1n2-c1cc(-c2ncccn2)cc2c1B3c1ccc(C(C)(C)C)c3c4cc(C(C)(C)C)ccc4n-2c13
• InChI: InChI=1S/C50H51BN4/c1-47(2,3)29-14-20-37-31(26-29)41-33(49(7,8)9)16-18-35-44(41)54(37)39-24-28(46-52-22-13-23-53-46)25-40-43(39)51(35)36-19-17-34(50(10,11)12)42-32-27-30(48(4,5)6)15-21-38(32)55(40)45(36)42/h13-27H,1-12H3
• InChIKey: UIFCGDFSVMSPMG-UHFFFAOYSA-N
• XLogP: 10.67
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.80
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,9,23,27-tetratert-butyl-16-pyrimidin-2-yl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene?

The IUPAC name of 5,9,23,27-tetratert-butyl-16-pyrimidin-2-yl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene (CID 169047640) is 5,9,23,27-tetratert-butyl-16-pyrimidin-2-yl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene.

What is the SMILES notation for 5,9,23,27-tetratert-butyl-16-pyrimidin-2-yl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene?

The canonical SMILES for 5,9,23,27-tetratert-butyl-16-pyrimidin-2-yl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene is CC(C)(C)c1ccc2c(c1)c1c(C(C)(C)C)ccc3c1n2-c1cc(-c2ncccn2)cc2c1B3c1ccc(C(C)(C)C)c3c4cc(C(C)(C)C)ccc4n-2c13.

What is the InChIKey of 5,9,23,27-tetratert-butyl-16-pyrimidin-2-yl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene?

The InChIKey is UIFCGDFSVMSPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H51BN4/c1-47(2,3)29-14-20-37-31(26-29)41-33(49(7,8)9)16-18-35-44(41)54(37)39-24-28(46-52-22-13-23-53-46)25-40-43(39)51(35)36-19-17-34(50(10,11)12)42-32-27-30(48(4,5)6)15-21-38(32)55(40)45(36)42/h13-27H,1-12H3.

What are the key properties of 5,9,23,27-tetratert-butyl-16-pyrimidin-2-yl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene?

5,9,23,27-tetratert-butyl-16-pyrimidin-2-yl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene has a molecular weight of 718.80 g/mol, XLogP of 10.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,9,23,27-tetratert-butyl-16-pyrimidin-2-yl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene is sourced from PubChem (CID 169047640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).