16-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-5,8,10,22,24,27-hexatert-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),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene

C86H107BN4 — CID 169047987

About 16-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-5,8,10,22,24,27-hexatert-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),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene

16-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-5,8,10,22,24,27-hexatert-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),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene (PubChem CID 169047987) has the molecular formula C86H107BN4 and a molecular weight of 1207.64 g/mol. Its IUPAC name is 16-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-5,8,10,22,24,27-hexatert-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),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene.

Molecular Properties

• Compound Name: 16-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-5,8,10,22,24,27-hexatert-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),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene
• PubChem CID: 169047987
• Molecular Formula: C86H107BN4
• Molecular Weight: 1207.64 g/mol
• Exact Mass: 1206.86
• IUPAC Name: 16-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-5,8,10,22,24,27-hexatert-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),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene
• SMILES: CC(C)(C)c1cc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3cc4c5c(c3)-n3c6cc(C(C)(C)C)cc(C(C)(C)C)c6c6c(C(C)(C)C)ccc(c63)B5c3ccc(C(C)(C)C)c5c6c(C(C)(C)C)cc(C(C)(C)C)cc6n-4c35)n2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C86H107BN4/c1-77(2,3)51-35-48(36-52(41-51)78(4,5)6)63-47-64(49-37-53(79(7,8)9)42-54(38-49)80(10,11)12)89-76(88-63)50-39-67-73-68(40-50)91-66-46-56(82(16,17)18)44-60(86(28,29)30)70(66)72-58(84(22,23)24)32-34-62(75(72)91)87(73)61-33-31-57(83(19,20)21)71-69-59(85(25,26)27)43-55(81(13,14)15)45-65(69)90(67)74(61)71/h31-47H,1-30H3
• InChIKey: CZTLQPZVQKSZBT-UHFFFAOYSA-N
• XLogP: 21.79
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1207.64
LogP ≤ 5	21.79
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-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-5,8,10,22,24,27-hexatert-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),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene?

The IUPAC name of 16-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-5,8,10,22,24,27-hexatert-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),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene (CID 169047987) is 16-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-5,8,10,22,24,27-hexatert-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),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene.

What is the SMILES notation for 16-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-5,8,10,22,24,27-hexatert-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),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene?

The canonical SMILES for 16-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-5,8,10,22,24,27-hexatert-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),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene is CC(C)(C)c1cc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3cc4c5c(c3)-n3c6cc(C(C)(C)C)cc(C(C)(C)C)c6c6c(C(C)(C)C)ccc(c63)B5c3ccc(C(C)(C)C)c5c6c(C(C)(C)C)cc(C(C)(C)C)cc6n-4c35)n2)cc(C(C)(C)C)c1.

What is the InChIKey of 16-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-5,8,10,22,24,27-hexatert-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),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene?

The InChIKey is CZTLQPZVQKSZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H107BN4/c1-77(2,3)51-35-48(36-52(41-51)78(4,5)6)63-47-64(49-37-53(79(7,8)9)42-54(38-49)80(10,11)12)89-76(88-63)50-39-67-73-68(40-50)91-66-46-56(82(16,17)18)44-60(86(28,29)30)70(66)72-58(84(22,23)24)32-34-62(75(72)91)87(73)61-33-31-57(83(19,20)21)71-69-59(85(25,26)27)43-55(81(13,14)15)45-65(69)90(67)74(61)71/h31-47H,1-30H3.

What are the key properties of 16-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-5,8,10,22,24,27-hexatert-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),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene?

16-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-5,8,10,22,24,27-hexatert-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),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene has a molecular weight of 1207.64 g/mol, XLogP of 21.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-5,8,10,22,24,27-hexatert-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),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene is sourced from PubChem (CID 169047987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).