N-(9,9-dimethylfluoren-2-yl)-5,5,8,8,23,23,26,26-octamethyl-18-(4-methylphenyl)-N-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine

C78H82BN3O — CID 167371468

About N-(9,9-dimethylfluoren-2-yl)-5,5,8,8,23,23,26,26-octamethyl-18-(4-methylphenyl)-N-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine

N-(9,9-dimethylfluoren-2-yl)-5,5,8,8,23,23,26,26-octamethyl-18-(4-methylphenyl)-N-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine (PubChem CID 167371468) has the molecular formula C78H82BN3O and a molecular weight of 1088.35 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-5,5,8,8,23,23,26,26-octamethyl-18-(4-methylphenyl)-N-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine.

Molecular Properties

• Compound Name: N-(9,9-dimethylfluoren-2-yl)-5,5,8,8,23,23,26,26-octamethyl-18-(4-methylphenyl)-N-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine
• PubChem CID: 167371468
• Molecular Formula: C78H82BN3O
• Molecular Weight: 1088.35 g/mol
• Exact Mass: 1087.66
• IUPAC Name: N-(9,9-dimethylfluoren-2-yl)-5,5,8,8,23,23,26,26-octamethyl-18-(4-methylphenyl)-N-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine
• SMILES: Cc1ccc(N2c3cc(N(c4ccccc4)c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc4c3B(c3cc5c(cc3N4c3ccc4c(c3)C(C)(C)CCC4(C)C)C(C)(C)CCC5(C)C)c3oc4cc5c(cc4c32)C(C)(C)CCC5(C)C)cc1
• InChI: InChI=1S/C78H82BN3O/c1-47-25-27-49(28-26-47)82-67-42-52(80(48-21-17-16-18-22-48)50-29-31-54-53-23-19-20-24-56(53)78(14,15)58(54)39-50)41-66-69(67)79(71-70(82)55-43-60-63(46-68(55)83-71)77(12,13)38-35-74(60,6)7)64-44-61-62(76(10,11)37-36-75(61,8)9)45-65(64)81(66)51-30-32-57-59(40-51)73(4,5)34-33-72(57,2)3/h16-32,39-46H,33-38H2,1-15H3
• InChIKey: JYBBDOCRBRNWHY-UHFFFAOYSA-N
• XLogP: 19.65
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1088.35
LogP ≤ 5	19.65
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-(9,9-dimethylfluoren-2-yl)-5,5,8,8,23,23,26,26-octamethyl-18-(4-methylphenyl)-N-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine?

The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-5,5,8,8,23,23,26,26-octamethyl-18-(4-methylphenyl)-N-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine (CID 167371468) is N-(9,9-dimethylfluoren-2-yl)-5,5,8,8,23,23,26,26-octamethyl-18-(4-methylphenyl)-N-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine.

What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-5,5,8,8,23,23,26,26-octamethyl-18-(4-methylphenyl)-N-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine?

The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-5,5,8,8,23,23,26,26-octamethyl-18-(4-methylphenyl)-N-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine is Cc1ccc(N2c3cc(N(c4ccccc4)c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc4c3B(c3cc5c(cc3N4c3ccc4c(c3)C(C)(C)CCC4(C)C)C(C)(C)CCC5(C)C)c3oc4cc5c(cc4c32)C(C)(C)CCC5(C)C)cc1.

What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-5,5,8,8,23,23,26,26-octamethyl-18-(4-methylphenyl)-N-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine?

The InChIKey is JYBBDOCRBRNWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H82BN3O/c1-47-25-27-49(28-26-47)82-67-42-52(80(48-21-17-16-18-22-48)50-29-31-54-53-23-19-20-24-56(53)78(14,15)58(54)39-50)41-66-69(67)79(71-70(82)55-43-60-63(46-68(55)83-71)77(12,13)38-35-74(60,6)7)64-44-61-62(76(10,11)37-36-75(61,8)9)45-65(64)81(66)51-30-32-57-59(40-51)73(4,5)34-33-72(57,2)3/h16-32,39-46H,33-38H2,1-15H3.

What are the key properties of N-(9,9-dimethylfluoren-2-yl)-5,5,8,8,23,23,26,26-octamethyl-18-(4-methylphenyl)-N-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine?

N-(9,9-dimethylfluoren-2-yl)-5,5,8,8,23,23,26,26-octamethyl-18-(4-methylphenyl)-N-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine has a molecular weight of 1088.35 g/mol, XLogP of 19.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(9,9-dimethylfluoren-2-yl)-5,5,8,8,23,23,26,26-octamethyl-18-(4-methylphenyl)-N-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine is sourced from PubChem (CID 167371468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).