9,14,26,31-tetratert-butyl-20-(5,6-ditert-butylnaphthalen-1-yl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(32),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29(33),30-pentadecaene-17,9'-fluorene]

C77H77BN2 — CID 177290174

About 9,14,26,31-tetratert-butyl-20-(5,6-ditert-butylnaphthalen-1-yl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(32),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29(33),30-pentadecaene-17,9'-fluorene]

9,14,26,31-tetratert-butyl-20-(5,6-ditert-butylnaphthalen-1-yl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(32),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29(33),30-pentadecaene-17,9'-fluorene] (PubChem CID 177290174) has the molecular formula C77H77BN2 and a molecular weight of 1041.29 g/mol. Its IUPAC name is 9,14,26,31-tetratert-butyl-20-(5,6-ditert-butylnaphthalen-1-yl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(32),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29(33),30-pentadecaene-17,9'-fluorene].

Molecular Properties

• Compound Name: 9,14,26,31-tetratert-butyl-20-(5,6-ditert-butylnaphthalen-1-yl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(32),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29(33),30-pentadecaene-17,9'-fluorene]
• PubChem CID: 177290174
• Molecular Formula: C77H77BN2
• Molecular Weight: 1041.29 g/mol
• Exact Mass: 1040.62
• IUPAC Name: 9,14,26,31-tetratert-butyl-20-(5,6-ditert-butylnaphthalen-1-yl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(32),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29(33),30-pentadecaene-17,9'-fluorene]
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1c(-c2cccc4c(C(C)(C)C)c(C(C)(C)C)ccc24)cc2c4c1B3c1cc(C(C)(C)C)cc3c5cc(C(C)(C)C)cc(c5n-4c13)C21c2ccccc2-c2ccccc21
• InChI: InChI=1S/C77H77BN2/c1-71(2,3)42-30-33-63-51(34-42)52-36-44(73(7,8)9)39-61-67(52)79(63)69-55(46-26-23-27-50-47(46)31-32-58(75(13,14)15)64(50)76(16,17)18)41-60-70-65(69)78(61)62-40-45(74(10,11)12)37-54-53-35-43(72(4,5)6)38-59(66(53)80(70)68(54)62)77(60)56-28-21-19-24-48(56)49-25-20-22-29-57(49)77/h19-41H,1-18H3
• InChIKey: QJROBTDPAUCLKW-UHFFFAOYSA-N
• XLogP: 18.31
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1041.29
LogP ≤ 5	18.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,14,26,31-tetratert-butyl-20-(5,6-ditert-butylnaphthalen-1-yl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(32),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29(33),30-pentadecaene-17,9'-fluorene]?

The IUPAC name of 9,14,26,31-tetratert-butyl-20-(5,6-ditert-butylnaphthalen-1-yl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(32),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29(33),30-pentadecaene-17,9'-fluorene] (CID 177290174) is 9,14,26,31-tetratert-butyl-20-(5,6-ditert-butylnaphthalen-1-yl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(32),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29(33),30-pentadecaene-17,9'-fluorene].

What is the SMILES notation for 9,14,26,31-tetratert-butyl-20-(5,6-ditert-butylnaphthalen-1-yl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(32),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29(33),30-pentadecaene-17,9'-fluorene]?

The canonical SMILES for 9,14,26,31-tetratert-butyl-20-(5,6-ditert-butylnaphthalen-1-yl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(32),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29(33),30-pentadecaene-17,9'-fluorene] is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1c(-c2cccc4c(C(C)(C)C)c(C(C)(C)C)ccc24)cc2c4c1B3c1cc(C(C)(C)C)cc3c5cc(C(C)(C)C)cc(c5n-4c13)C21c2ccccc2-c2ccccc21.

What is the InChIKey of 9,14,26,31-tetratert-butyl-20-(5,6-ditert-butylnaphthalen-1-yl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(32),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29(33),30-pentadecaene-17,9'-fluorene]?

The InChIKey is QJROBTDPAUCLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H77BN2/c1-71(2,3)42-30-33-63-51(34-42)52-36-44(73(7,8)9)39-61-67(52)79(63)69-55(46-26-23-27-50-47(46)31-32-58(75(13,14)15)64(50)76(16,17)18)41-60-70-65(69)78(61)62-40-45(74(10,11)12)37-54-53-35-43(72(4,5)6)38-59(66(53)80(70)68(54)62)77(60)56-28-21-19-24-48(56)49-25-20-22-29-57(49)77/h19-41H,1-18H3.

What are the key properties of 9,14,26,31-tetratert-butyl-20-(5,6-ditert-butylnaphthalen-1-yl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(32),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29(33),30-pentadecaene-17,9'-fluorene]?

9,14,26,31-tetratert-butyl-20-(5,6-ditert-butylnaphthalen-1-yl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(32),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29(33),30-pentadecaene-17,9'-fluorene] has a molecular weight of 1041.29 g/mol, XLogP of 18.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9,14,26,31-tetratert-butyl-20-(5,6-ditert-butylnaphthalen-1-yl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(32),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29(33),30-pentadecaene-17,9'-fluorene] is sourced from PubChem (CID 177290174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).