16-[2,6-bis(3,5-diphenylphenyl)pyrimidin-4-yl]-5,9,23,27-tetratert-butyl-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

C86H75BN4 — CID 169047700

About 16-[2,6-bis(3,5-diphenylphenyl)pyrimidin-4-yl]-5,9,23,27-tetratert-butyl-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

16-[2,6-bis(3,5-diphenylphenyl)pyrimidin-4-yl]-5,9,23,27-tetratert-butyl-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 169047700) has the molecular formula C86H75BN4 and a molecular weight of 1175.39 g/mol. Its IUPAC name is 16-[2,6-bis(3,5-diphenylphenyl)pyrimidin-4-yl]-5,9,23,27-tetratert-butyl-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: 16-[2,6-bis(3,5-diphenylphenyl)pyrimidin-4-yl]-5,9,23,27-tetratert-butyl-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: 169047700
• Molecular Formula: C86H75BN4
• Molecular Weight: 1175.39 g/mol
• Exact Mass: 1174.61
• IUPAC Name: 16-[2,6-bis(3,5-diphenylphenyl)pyrimidin-4-yl]-5,9,23,27-tetratert-butyl-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(-c2cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)n2)cc2c1B3c1ccc(C(C)(C)C)c3c4cc(C(C)(C)C)ccc4n-2c13
• InChI: InChI=1S/C86H75BN4/c1-83(2,3)63-33-39-73-65(49-63)77-67(85(7,8)9)35-37-69-80(77)90(73)75-47-61(48-76-79(75)87(69)70-38-36-68(86(10,11)12)78-66-50-64(84(4,5)6)34-40-74(66)91(76)81(70)78)72-51-71(60-43-56(52-25-17-13-18-26-52)41-57(44-60)53-27-19-14-20-28-53)88-82(89-72)62-45-58(54-29-21-15-22-30-54)42-59(46-62)55-31-23-16-24-32-55/h13-51H,1-12H3
• InChIKey: XSHRVIJYQVBRBB-UHFFFAOYSA-N
• XLogP: 20.67
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1175.39
LogP ≤ 5	20.67
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 16-[2,6-bis(3,5-diphenylphenyl)pyrimidin-4-yl]-5,9,23,27-tetratert-butyl-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 16-[2,6-bis(3,5-diphenylphenyl)pyrimidin-4-yl]-5,9,23,27-tetratert-butyl-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 169047700) is 16-[2,6-bis(3,5-diphenylphenyl)pyrimidin-4-yl]-5,9,23,27-tetratert-butyl-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 16-[2,6-bis(3,5-diphenylphenyl)pyrimidin-4-yl]-5,9,23,27-tetratert-butyl-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 16-[2,6-bis(3,5-diphenylphenyl)pyrimidin-4-yl]-5,9,23,27-tetratert-butyl-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(-c2cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)n2)cc2c1B3c1ccc(C(C)(C)C)c3c4cc(C(C)(C)C)ccc4n-2c13.

What is the InChIKey of 16-[2,6-bis(3,5-diphenylphenyl)pyrimidin-4-yl]-5,9,23,27-tetratert-butyl-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 XSHRVIJYQVBRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H75BN4/c1-83(2,3)63-33-39-73-65(49-63)77-67(85(7,8)9)35-37-69-80(77)90(73)75-47-61(48-76-79(75)87(69)70-38-36-68(86(10,11)12)78-66-50-64(84(4,5)6)34-40-74(66)91(76)81(70)78)72-51-71(60-43-56(52-25-17-13-18-26-52)41-57(44-60)53-27-19-14-20-28-53)88-82(89-72)62-45-58(54-29-21-15-22-30-54)42-59(46-62)55-31-23-16-24-32-55/h13-51H,1-12H3.

What are the key properties of 16-[2,6-bis(3,5-diphenylphenyl)pyrimidin-4-yl]-5,9,23,27-tetratert-butyl-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?

16-[2,6-bis(3,5-diphenylphenyl)pyrimidin-4-yl]-5,9,23,27-tetratert-butyl-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 1175.39 g/mol, XLogP of 20.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[2,6-bis(3,5-diphenylphenyl)pyrimidin-4-yl]-5,9,23,27-tetratert-butyl-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 169047700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).