18-(9,9-dimethylfluoren-2-yl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-3-phenyl-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-decaene

C72H77BN2O — CID 167372856

About 18-(9,9-dimethylfluoren-2-yl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-3-phenyl-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-decaene

18-(9,9-dimethylfluoren-2-yl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-3-phenyl-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-decaene (PubChem CID 167372856) has the molecular formula C72H77BN2O and a molecular weight of 997.23 g/mol. Its IUPAC name is 18-(9,9-dimethylfluoren-2-yl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-3-phenyl-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-decaene.

Molecular Properties

• Compound Name: 18-(9,9-dimethylfluoren-2-yl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-3-phenyl-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-decaene
• PubChem CID: 167372856
• Molecular Formula: C72H77BN2O
• Molecular Weight: 997.23 g/mol
• Exact Mass: 996.61
• IUPAC Name: 18-(9,9-dimethylfluoren-2-yl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-3-phenyl-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-decaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)c1ccccc1-4)c1c(oc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1cc2c(cc1-c1ccccc1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C72H77BN2O/c1-42-33-60-63-61(34-42)75(58-39-54-51(66(2,3)27-30-69(54,8)9)36-47(58)43-21-17-16-18-22-43)59-40-55-53(68(6,7)29-31-70(55,10)11)38-57(59)73(63)65-64(48-37-52-56(41-62(48)76-65)71(12,13)32-28-67(52,4)5)74(60)44-25-26-46-45-23-19-20-24-49(45)72(14,15)50(46)35-44/h16-26,33-41H,27-32H2,1-15H3
• InChIKey: DPBITQZRNMDOMZ-UHFFFAOYSA-N
• XLogP: 17.84
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.23
LogP ≤ 5	17.84
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 18-(9,9-dimethylfluoren-2-yl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-3-phenyl-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-decaene?

The IUPAC name of 18-(9,9-dimethylfluoren-2-yl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-3-phenyl-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-decaene (CID 167372856) is 18-(9,9-dimethylfluoren-2-yl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-3-phenyl-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-decaene.

What is the SMILES notation for 18-(9,9-dimethylfluoren-2-yl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-3-phenyl-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-decaene?

The canonical SMILES for 18-(9,9-dimethylfluoren-2-yl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-3-phenyl-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-decaene is Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)c1ccccc1-4)c1c(oc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1cc2c(cc1-c1ccccc1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 18-(9,9-dimethylfluoren-2-yl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-3-phenyl-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-decaene?

The InChIKey is DPBITQZRNMDOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H77BN2O/c1-42-33-60-63-61(34-42)75(58-39-54-51(66(2,3)27-30-69(54,8)9)36-47(58)43-21-17-16-18-22-43)59-40-55-53(68(6,7)29-31-70(55,10)11)38-57(59)73(63)65-64(48-37-52-56(41-62(48)76-65)71(12,13)32-28-67(52,4)5)74(60)44-25-26-46-45-23-19-20-24-49(45)72(14,15)50(46)35-44/h16-26,33-41H,27-32H2,1-15H3.

What are the key properties of 18-(9,9-dimethylfluoren-2-yl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-3-phenyl-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-decaene?

18-(9,9-dimethylfluoren-2-yl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-3-phenyl-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-decaene has a molecular weight of 997.23 g/mol, XLogP of 17.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(9,9-dimethylfluoren-2-yl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-3-phenyl-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-decaene is sourced from PubChem (CID 167372856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).