9,14,26,31-tetratert-butyl-20-(3,7-ditert-butylnaphthalen-2-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 177289995

About 9,14,26,31-tetratert-butyl-20-(3,7-ditert-butylnaphthalen-2-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-(3,7-ditert-butylnaphthalen-2-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 177289995) 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-(3,7-ditert-butylnaphthalen-2-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-(3,7-ditert-butylnaphthalen-2-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: 177289995
• Molecular Formula: C77H77BN2
• Molecular Weight: 1041.29 g/mol
• Exact Mass: 1040.62
• IUPAC Name: 9,14,26,31-tetratert-butyl-20-(3,7-ditert-butylnaphthalen-2-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)c1ccc2cc(C(C)(C)C)c(-c3cc4c5c6c3-n3c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)cc(c73)B6c3cc(C(C)(C)C)cc6c7cc(C(C)(C)C)cc(c7n-5c36)C43c4ccccc4-c4ccccc43)cc2c1
• InChI: InChI=1S/C77H77BN2/c1-71(2,3)44-28-27-42-33-59(76(16,17)18)51(32-43(42)31-44)56-41-61-70-65-69(56)79-64-30-29-45(72(4,5)6)34-52(64)53-36-47(74(10,11)12)39-62(67(53)79)78(65)63-40-48(75(13,14)15)37-55-54-35-46(73(7,8)9)38-60(66(54)80(70)68(55)63)77(61)57-25-21-19-23-49(57)50-24-20-22-26-58(50)77/h19-41H,1-18H3
• InChIKey: DVWGQAHPBJGPEM-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-(3,7-ditert-butylnaphthalen-2-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-(3,7-ditert-butylnaphthalen-2-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 177289995) is 9,14,26,31-tetratert-butyl-20-(3,7-ditert-butylnaphthalen-2-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-(3,7-ditert-butylnaphthalen-2-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-(3,7-ditert-butylnaphthalen-2-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)c1ccc2cc(C(C)(C)C)c(-c3cc4c5c6c3-n3c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)cc(c73)B6c3cc(C(C)(C)C)cc6c7cc(C(C)(C)C)cc(c7n-5c36)C43c4ccccc4-c4ccccc43)cc2c1.

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

What are the key properties of 9,14,26,31-tetratert-butyl-20-(3,7-ditert-butylnaphthalen-2-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-(3,7-ditert-butylnaphthalen-2-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-(3,7-ditert-butylnaphthalen-2-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 177289995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).