16-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-5,9,23,27-tetrakis(3,5-ditert-butylphenyl)-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

C120H141BN2 — CID 169047914

About 16-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-5,9,23,27-tetrakis(3,5-ditert-butylphenyl)-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-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-5,9,23,27-tetrakis(3,5-ditert-butylphenyl)-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 169047914) has the molecular formula C120H141BN2 and a molecular weight of 1622.27 g/mol. Its IUPAC name is 16-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-5,9,23,27-tetrakis(3,5-ditert-butylphenyl)-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-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-5,9,23,27-tetrakis(3,5-ditert-butylphenyl)-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: 169047914
• Molecular Formula: C120H141BN2
• Molecular Weight: 1622.27 g/mol
• Exact Mass: 1621.12
• IUPAC Name: 16-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-5,9,23,27-tetrakis(3,5-ditert-butylphenyl)-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)c1cc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3cc4c5c(c3)-n3c6ccc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)cc6c6c(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)ccc(c63)B5c3ccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5c6cc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)ccc6n-4c35)c2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C120H141BN2/c1-109(2,3)82-48-75(49-83(64-82)110(4,5)6)70-37-43-100-96(60-70)104-94(80-56-90(117(25,26)27)68-91(57-80)118(28,29)30)39-41-98-107(104)122(100)102-62-79(74-46-72(77-52-86(113(13,14)15)66-87(53-77)114(16,17)18)45-73(47-74)78-54-88(115(19,20)21)67-89(55-78)116(22,23)24)63-103-106(102)121(98)99-42-40-95(81-58-92(119(31,32)33)69-93(59-81)120(34,35)36)105-97-61-71(38-44-101(97)123(103)108(99)105)76-50-84(111(7,8)9)65-85(51-76)112(10,11)12/h37-69H,1-36H3
• InChIKey: KDGKAMAAQJZXFE-UHFFFAOYSA-N
• XLogP: 32.26
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1622.27
LogP ≤ 5	32.26
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 16-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-5,9,23,27-tetrakis(3,5-ditert-butylphenyl)-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-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-5,9,23,27-tetrakis(3,5-ditert-butylphenyl)-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 169047914) is 16-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-5,9,23,27-tetrakis(3,5-ditert-butylphenyl)-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-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-5,9,23,27-tetrakis(3,5-ditert-butylphenyl)-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-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-5,9,23,27-tetrakis(3,5-ditert-butylphenyl)-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)c1cc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3cc4c5c(c3)-n3c6ccc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)cc6c6c(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)ccc(c63)B5c3ccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5c6cc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)ccc6n-4c35)c2)cc(C(C)(C)C)c1.

What is the InChIKey of 16-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-5,9,23,27-tetrakis(3,5-ditert-butylphenyl)-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 KDGKAMAAQJZXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C120H141BN2/c1-109(2,3)82-48-75(49-83(64-82)110(4,5)6)70-37-43-100-96(60-70)104-94(80-56-90(117(25,26)27)68-91(57-80)118(28,29)30)39-41-98-107(104)122(100)102-62-79(74-46-72(77-52-86(113(13,14)15)66-87(53-77)114(16,17)18)45-73(47-74)78-54-88(115(19,20)21)67-89(55-78)116(22,23)24)63-103-106(102)121(98)99-42-40-95(81-58-92(119(31,32)33)69-93(59-81)120(34,35)36)105-97-61-71(38-44-101(97)123(103)108(99)105)76-50-84(111(7,8)9)65-85(51-76)112(10,11)12/h37-69H,1-36H3.

What are the key properties of 16-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-5,9,23,27-tetrakis(3,5-ditert-butylphenyl)-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-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-5,9,23,27-tetrakis(3,5-ditert-butylphenyl)-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 1622.27 g/mol, XLogP of 32.26, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-5,9,23,27-tetrakis(3,5-ditert-butylphenyl)-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 169047914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).