N,N-bis(4-tert-butylphenyl)-16-dibenzothiophen-4-yl-5,5,12,12,26,26,33,33-octamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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(37),18,20,23,25(34),27,29,31,35-pentadecaen-19-amine

C89H92BN3S — CID 167392636

About N,N-bis(4-tert-butylphenyl)-16-dibenzothiophen-4-yl-5,5,12,12,26,26,33,33-octamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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(37),18,20,23,25(34),27,29,31,35-pentadecaen-19-amine

N,N-bis(4-tert-butylphenyl)-16-dibenzothiophen-4-yl-5,5,12,12,26,26,33,33-octamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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(37),18,20,23,25(34),27,29,31,35-pentadecaen-19-amine (PubChem CID 167392636) has the molecular formula C89H92BN3S and a molecular weight of 1246.61 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-16-dibenzothiophen-4-yl-5,5,12,12,26,26,33,33-octamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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(37),18,20,23,25(34),27,29,31,35-pentadecaen-19-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-16-dibenzothiophen-4-yl-5,5,12,12,26,26,33,33-octamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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(37),18,20,23,25(34),27,29,31,35-pentadecaen-19-amine
• PubChem CID: 167392636
• Molecular Formula: C89H92BN3S
• Molecular Weight: 1246.61 g/mol
• Exact Mass: 1245.71
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-16-dibenzothiophen-4-yl-5,5,12,12,26,26,33,33-octamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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(37),18,20,23,25(34),27,29,31,35-pentadecaen-19-amine
• SMILES: Cc1cc2c(cc1N1c3cc4c(cc3B3c5cc6c(cc5N(c5cccc7c5sc5ccccc57)c5cc(N(c7ccc(C(C)(C)C)cc7)c7ccc(C(C)(C)C)cc7)cc1c53)C(C)(C)c1ccccc1C6(C)C)C(C)(C)c1ccccc1C4(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C89H92BN3S/c1-53-45-65-66(85(10,11)44-43-84(65,8)9)50-74(53)93-76-52-70-68(87(14,15)62-30-22-24-32-64(62)89(70,18)19)49-72(76)90-71-48-67-69(88(16,17)63-31-23-21-29-61(63)86(67,12)13)51-75(71)92(73-33-26-28-60-59-27-20-25-34-79(59)94-81(60)73)77-46-58(47-78(93)80(77)90)91(56-39-35-54(36-40-56)82(2,3)4)57-41-37-55(38-42-57)83(5,6)7/h20-42,45-52H,43-44H2,1-19H3
• InChIKey: BVIFIVKFPNIGRO-UHFFFAOYSA-N
• XLogP: 22.79
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1246.61
LogP ≤ 5	22.79
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 N,N-bis(4-tert-butylphenyl)-16-dibenzothiophen-4-yl-5,5,12,12,26,26,33,33-octamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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(37),18,20,23,25(34),27,29,31,35-pentadecaen-19-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-16-dibenzothiophen-4-yl-5,5,12,12,26,26,33,33-octamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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(37),18,20,23,25(34),27,29,31,35-pentadecaen-19-amine (CID 167392636) is N,N-bis(4-tert-butylphenyl)-16-dibenzothiophen-4-yl-5,5,12,12,26,26,33,33-octamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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(37),18,20,23,25(34),27,29,31,35-pentadecaen-19-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-16-dibenzothiophen-4-yl-5,5,12,12,26,26,33,33-octamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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(37),18,20,23,25(34),27,29,31,35-pentadecaen-19-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-16-dibenzothiophen-4-yl-5,5,12,12,26,26,33,33-octamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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(37),18,20,23,25(34),27,29,31,35-pentadecaen-19-amine is Cc1cc2c(cc1N1c3cc4c(cc3B3c5cc6c(cc5N(c5cccc7c5sc5ccccc57)c5cc(N(c7ccc(C(C)(C)C)cc7)c7ccc(C(C)(C)C)cc7)cc1c53)C(C)(C)c1ccccc1C6(C)C)C(C)(C)c1ccccc1C4(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-16-dibenzothiophen-4-yl-5,5,12,12,26,26,33,33-octamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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(37),18,20,23,25(34),27,29,31,35-pentadecaen-19-amine?

The InChIKey is BVIFIVKFPNIGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H92BN3S/c1-53-45-65-66(85(10,11)44-43-84(65,8)9)50-74(53)93-76-52-70-68(87(14,15)62-30-22-24-32-64(62)89(70,18)19)49-72(76)90-71-48-67-69(88(16,17)63-31-23-21-29-61(63)86(67,12)13)51-75(71)92(73-33-26-28-60-59-27-20-25-34-79(59)94-81(60)73)77-46-58(47-78(93)80(77)90)91(56-39-35-54(36-40-56)82(2,3)4)57-41-37-55(38-42-57)83(5,6)7/h20-42,45-52H,43-44H2,1-19H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-16-dibenzothiophen-4-yl-5,5,12,12,26,26,33,33-octamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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(37),18,20,23,25(34),27,29,31,35-pentadecaen-19-amine?

N,N-bis(4-tert-butylphenyl)-16-dibenzothiophen-4-yl-5,5,12,12,26,26,33,33-octamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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(37),18,20,23,25(34),27,29,31,35-pentadecaen-19-amine has a molecular weight of 1246.61 g/mol, XLogP of 22.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-16-dibenzothiophen-4-yl-5,5,12,12,26,26,33,33-octamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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(37),18,20,23,25(34),27,29,31,35-pentadecaen-19-amine is sourced from PubChem (CID 167392636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).