5,5,12,12,26,26,33,33-octamethyl-N,N-diphenyl-16,22-bis(9,9,10,10-tetramethylanthracen-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),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaen-19-amine

C90H86BN3 — CID 166497659

About 5,5,12,12,26,26,33,33-octamethyl-N,N-diphenyl-16,22-bis(9,9,10,10-tetramethylanthracen-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),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaen-19-amine

5,5,12,12,26,26,33,33-octamethyl-N,N-diphenyl-16,22-bis(9,9,10,10-tetramethylanthracen-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),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaen-19-amine (PubChem CID 166497659) has the molecular formula C90H86BN3 and a molecular weight of 1220.51 g/mol. Its IUPAC name is 5,5,12,12,26,26,33,33-octamethyl-N,N-diphenyl-16,22-bis(9,9,10,10-tetramethylanthracen-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),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaen-19-amine.

Molecular Properties

• Compound Name: 5,5,12,12,26,26,33,33-octamethyl-N,N-diphenyl-16,22-bis(9,9,10,10-tetramethylanthracen-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),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaen-19-amine
• PubChem CID: 166497659
• Molecular Formula: C90H86BN3
• Molecular Weight: 1220.51 g/mol
• Exact Mass: 1219.69
• IUPAC Name: 5,5,12,12,26,26,33,33-octamethyl-N,N-diphenyl-16,22-bis(9,9,10,10-tetramethylanthracen-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),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaen-19-amine
• SMILES: CC1(C)c2ccccc2C(C)(C)c2cc(N3c4cc5c(cc4B4c6cc7c(cc6N(c6ccc8c(c6)C(C)(C)c6ccccc6C8(C)C)c6cc(N(c8ccccc8)c8ccccc8)cc3c64)C(C)(C)c3ccccc3C7(C)C)C(C)(C)c3ccccc3C5(C)C)ccc21
• InChI: InChI=1S/C90H86BN3/c1-83(2)60-35-23-25-37-62(60)85(5,6)70-47-57(43-45-68(70)83)93-78-53-74-72(87(9,10)64-39-27-29-41-66(64)89(74,13)14)51-76(78)91-77-52-73-75(90(15,16)67-42-30-28-40-65(67)88(73,11)12)54-79(77)94(58-44-46-69-71(48-58)86(7,8)63-38-26-24-36-61(63)84(69,3)4)81-50-59(49-80(93)82(81)91)92(55-31-19-17-20-32-55)56-33-21-18-22-34-56/h17-54H,1-16H3
• InChIKey: WPDTWLPIYLLWLG-UHFFFAOYSA-N
• XLogP: 21.10
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1220.51
LogP ≤ 5	21.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,5,12,12,26,26,33,33-octamethyl-N,N-diphenyl-16,22-bis(9,9,10,10-tetramethylanthracen-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),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaen-19-amine?

The IUPAC name of 5,5,12,12,26,26,33,33-octamethyl-N,N-diphenyl-16,22-bis(9,9,10,10-tetramethylanthracen-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),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaen-19-amine (CID 166497659) is 5,5,12,12,26,26,33,33-octamethyl-N,N-diphenyl-16,22-bis(9,9,10,10-tetramethylanthracen-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),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaen-19-amine.

What is the SMILES notation for 5,5,12,12,26,26,33,33-octamethyl-N,N-diphenyl-16,22-bis(9,9,10,10-tetramethylanthracen-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),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaen-19-amine?

The canonical SMILES for 5,5,12,12,26,26,33,33-octamethyl-N,N-diphenyl-16,22-bis(9,9,10,10-tetramethylanthracen-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),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaen-19-amine is CC1(C)c2ccccc2C(C)(C)c2cc(N3c4cc5c(cc4B4c6cc7c(cc6N(c6ccc8c(c6)C(C)(C)c6ccccc6C8(C)C)c6cc(N(c8ccccc8)c8ccccc8)cc3c64)C(C)(C)c3ccccc3C7(C)C)C(C)(C)c3ccccc3C5(C)C)ccc21.

What is the InChIKey of 5,5,12,12,26,26,33,33-octamethyl-N,N-diphenyl-16,22-bis(9,9,10,10-tetramethylanthracen-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),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaen-19-amine?

The InChIKey is WPDTWLPIYLLWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H86BN3/c1-83(2)60-35-23-25-37-62(60)85(5,6)70-47-57(43-45-68(70)83)93-78-53-74-72(87(9,10)64-39-27-29-41-66(64)89(74,13)14)51-76(78)91-77-52-73-75(90(15,16)67-42-30-28-40-65(67)88(73,11)12)54-79(77)94(58-44-46-69-71(48-58)86(7,8)63-38-26-24-36-61(63)84(69,3)4)81-50-59(49-80(93)82(81)91)92(55-31-19-17-20-32-55)56-33-21-18-22-34-56/h17-54H,1-16H3.

What are the key properties of 5,5,12,12,26,26,33,33-octamethyl-N,N-diphenyl-16,22-bis(9,9,10,10-tetramethylanthracen-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),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaen-19-amine?

5,5,12,12,26,26,33,33-octamethyl-N,N-diphenyl-16,22-bis(9,9,10,10-tetramethylanthracen-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),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaen-19-amine has a molecular weight of 1220.51 g/mol, XLogP of 21.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,12,12,26,26,33,33-octamethyl-N,N-diphenyl-16,22-bis(9,9,10,10-tetramethylanthracen-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),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaen-19-amine is sourced from PubChem (CID 166497659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).