5,5,12,12,26,26,33,33-octamethyl-N-(2-methylphenyl)-N-phenyl-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

C91H88BN3 — CID 166497661

About 5,5,12,12,26,26,33,33-octamethyl-N-(2-methylphenyl)-N-phenyl-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-(2-methylphenyl)-N-phenyl-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 166497661) has the molecular formula C91H88BN3 and a molecular weight of 1234.54 g/mol. Its IUPAC name is 5,5,12,12,26,26,33,33-octamethyl-N-(2-methylphenyl)-N-phenyl-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-(2-methylphenyl)-N-phenyl-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: 166497661
• Molecular Formula: C91H88BN3
• Molecular Weight: 1234.54 g/mol
• Exact Mass: 1233.71
• IUPAC Name: 5,5,12,12,26,26,33,33-octamethyl-N-(2-methylphenyl)-N-phenyl-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: Cc1ccccc1N(c1ccccc1)c1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)c1ccccc1C4(C)C)c1cc4c(cc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)c1ccccc1C2(C)C)C(C)(C)c1ccccc1C3(C)C)C(C)(C)c1ccccc1C4(C)C
• InChI: InChI=1S/C91H88BN3/c1-55-31-21-30-42-78(55)93(56-32-19-18-20-33-56)59-49-81-83-82(50-59)95(58-44-46-69-71(48-58)87(8,9)63-37-25-23-35-61(63)85(69,4)5)80-54-75-73(89(12,13)65-39-27-29-41-67(65)91(75,16)17)52-77(80)92(83)76-51-72-74(90(14,15)66-40-28-26-38-64(66)88(72,10)11)53-79(76)94(81)57-43-45-68-70(47-57)86(6,7)62-36-24-22-34-60(62)84(68,2)3/h18-54H,1-17H3
• InChIKey: OVSHJKQKTFBCCE-UHFFFAOYSA-N
• XLogP: 21.41
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1234.54
LogP ≤ 5	21.41
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-(2-methylphenyl)-N-phenyl-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-(2-methylphenyl)-N-phenyl-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 166497661) is 5,5,12,12,26,26,33,33-octamethyl-N-(2-methylphenyl)-N-phenyl-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-(2-methylphenyl)-N-phenyl-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-(2-methylphenyl)-N-phenyl-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 Cc1ccccc1N(c1ccccc1)c1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)c1ccccc1C4(C)C)c1cc4c(cc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)c1ccccc1C2(C)C)C(C)(C)c1ccccc1C3(C)C)C(C)(C)c1ccccc1C4(C)C.

What is the InChIKey of 5,5,12,12,26,26,33,33-octamethyl-N-(2-methylphenyl)-N-phenyl-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 OVSHJKQKTFBCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H88BN3/c1-55-31-21-30-42-78(55)93(56-32-19-18-20-33-56)59-49-81-83-82(50-59)95(58-44-46-69-71(48-58)87(8,9)63-37-25-23-35-61(63)85(69,4)5)80-54-75-73(89(12,13)65-39-27-29-41-67(65)91(75,16)17)52-77(80)92(83)76-51-72-74(90(14,15)66-40-28-26-38-64(66)88(72,10)11)53-79(76)94(81)57-43-45-68-70(47-57)86(6,7)62-36-24-22-34-60(62)84(68,2)3/h18-54H,1-17H3.

What are the key properties of 5,5,12,12,26,26,33,33-octamethyl-N-(2-methylphenyl)-N-phenyl-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-(2-methylphenyl)-N-phenyl-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 1234.54 g/mol, XLogP of 21.41, 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-(2-methylphenyl)-N-phenyl-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 166497661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).