16-(4-tert-butyl-2-methylphenyl)-N,N-bis(4-tert-butylphenyl)-22-dibenzofuran-1-yl-5,5,12,12,26,26,33,33-octamethyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaen-19-amine

C85H86BN3O — CID 167394060

About 16-(4-tert-butyl-2-methylphenyl)-N,N-bis(4-tert-butylphenyl)-22-dibenzofuran-1-yl-5,5,12,12,26,26,33,33-octamethyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaen-19-amine

16-(4-tert-butyl-2-methylphenyl)-N,N-bis(4-tert-butylphenyl)-22-dibenzofuran-1-yl-5,5,12,12,26,26,33,33-octamethyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaen-19-amine (PubChem CID 167394060) has the molecular formula C85H86BN3O and a molecular weight of 1176.45 g/mol. Its IUPAC name is 16-(4-tert-butyl-2-methylphenyl)-N,N-bis(4-tert-butylphenyl)-22-dibenzofuran-1-yl-5,5,12,12,26,26,33,33-octamethyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaen-19-amine.

Molecular Properties

• Compound Name: 16-(4-tert-butyl-2-methylphenyl)-N,N-bis(4-tert-butylphenyl)-22-dibenzofuran-1-yl-5,5,12,12,26,26,33,33-octamethyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaen-19-amine
• PubChem CID: 167394060
• Molecular Formula: C85H86BN3O
• Molecular Weight: 1176.45 g/mol
• Exact Mass: 1175.69
• IUPAC Name: 16-(4-tert-butyl-2-methylphenyl)-N,N-bis(4-tert-butylphenyl)-22-dibenzofuran-1-yl-5,5,12,12,26,26,33,33-octamethyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaen-19-amine
• SMILES: Cc1cc(C(C)(C)C)ccc1N1c2cc3c(cc2B2c4cc5c(cc4N(c4cccc6oc7ccccc7c46)c4cc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)cc1c42)C(C)(C)c1ccccc1C5(C)C)C(C)(C)c1ccccc1C3(C)C
• InChI: InChI=1S/C85H86BN3O/c1-51-44-54(81(8,9)10)38-43-69(51)88-71-49-65-63(82(11,12)59-27-20-22-29-61(59)84(65,15)16)47-67(71)86-68-48-64-66(85(17,18)62-30-23-21-28-60(62)83(64,13)14)50-72(68)89(70-31-25-33-76-77(70)58-26-19-24-32-75(58)90-76)74-46-57(45-73(88)78(74)86)87(55-39-34-52(35-40-55)79(2,3)4)56-41-36-53(37-42-56)80(5,6)7/h19-50H,1-18H3
• InChIKey: GNJGEIFHASQMGO-UHFFFAOYSA-N
• XLogP: 21.27
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1176.45
LogP ≤ 5	21.27
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-tert-butyl-2-methylphenyl)-N,N-bis(4-tert-butylphenyl)-22-dibenzofuran-1-yl-5,5,12,12,26,26,33,33-octamethyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaen-19-amine?

The IUPAC name of 16-(4-tert-butyl-2-methylphenyl)-N,N-bis(4-tert-butylphenyl)-22-dibenzofuran-1-yl-5,5,12,12,26,26,33,33-octamethyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaen-19-amine (CID 167394060) is 16-(4-tert-butyl-2-methylphenyl)-N,N-bis(4-tert-butylphenyl)-22-dibenzofuran-1-yl-5,5,12,12,26,26,33,33-octamethyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaen-19-amine.

What is the SMILES notation for 16-(4-tert-butyl-2-methylphenyl)-N,N-bis(4-tert-butylphenyl)-22-dibenzofuran-1-yl-5,5,12,12,26,26,33,33-octamethyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaen-19-amine?

The canonical SMILES for 16-(4-tert-butyl-2-methylphenyl)-N,N-bis(4-tert-butylphenyl)-22-dibenzofuran-1-yl-5,5,12,12,26,26,33,33-octamethyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaen-19-amine is Cc1cc(C(C)(C)C)ccc1N1c2cc3c(cc2B2c4cc5c(cc4N(c4cccc6oc7ccccc7c46)c4cc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)cc1c42)C(C)(C)c1ccccc1C5(C)C)C(C)(C)c1ccccc1C3(C)C.

What is the InChIKey of 16-(4-tert-butyl-2-methylphenyl)-N,N-bis(4-tert-butylphenyl)-22-dibenzofuran-1-yl-5,5,12,12,26,26,33,33-octamethyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaen-19-amine?

The InChIKey is GNJGEIFHASQMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H86BN3O/c1-51-44-54(81(8,9)10)38-43-69(51)88-71-49-65-63(82(11,12)59-27-20-22-29-61(59)84(65,15)16)47-67(71)86-68-48-64-66(85(17,18)62-30-23-21-28-60(62)83(64,13)14)50-72(68)89(70-31-25-33-76-77(70)58-26-19-24-32-75(58)90-76)74-46-57(45-73(88)78(74)86)87(55-39-34-52(35-40-55)79(2,3)4)56-41-36-53(37-42-56)80(5,6)7/h19-50H,1-18H3.

What are the key properties of 16-(4-tert-butyl-2-methylphenyl)-N,N-bis(4-tert-butylphenyl)-22-dibenzofuran-1-yl-5,5,12,12,26,26,33,33-octamethyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaen-19-amine?

16-(4-tert-butyl-2-methylphenyl)-N,N-bis(4-tert-butylphenyl)-22-dibenzofuran-1-yl-5,5,12,12,26,26,33,33-octamethyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaen-19-amine has a molecular weight of 1176.45 g/mol, XLogP of 21.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(4-tert-butyl-2-methylphenyl)-N,N-bis(4-tert-butylphenyl)-22-dibenzofuran-1-yl-5,5,12,12,26,26,33,33-octamethyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaen-19-amine is sourced from PubChem (CID 167394060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).