20-(5-tert-butylnaphthalen-1-yl)-9,14,26,31-tetra(propan-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]

C69H61BN2 — CID 177290151

About 20-(5-tert-butylnaphthalen-1-yl)-9,14,26,31-tetra(propan-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]

20-(5-tert-butylnaphthalen-1-yl)-9,14,26,31-tetra(propan-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 177290151) has the molecular formula C69H61BN2 and a molecular weight of 929.07 g/mol. Its IUPAC name is 20-(5-tert-butylnaphthalen-1-yl)-9,14,26,31-tetra(propan-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: 20-(5-tert-butylnaphthalen-1-yl)-9,14,26,31-tetra(propan-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: 177290151
• Molecular Formula: C69H61BN2
• Molecular Weight: 929.07 g/mol
• Exact Mass: 928.49
• IUPAC Name: 20-(5-tert-butylnaphthalen-1-yl)-9,14,26,31-tetra(propan-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)c1ccc2c(c1)c1cc(C(C)C)cc3c1n2-c1c(-c2cccc4c(C(C)(C)C)cccc24)cc2c4c1B3c1cc(C(C)C)cc3c5cc(C(C)C)cc(c5n-4c13)C21c2ccccc2-c2ccccc21
• InChI: InChI=1S/C69H61BN2/c1-36(2)40-26-27-61-49(28-40)50-30-42(38(5)6)33-59-64(50)71(61)66-53(45-20-16-22-46-44(45)21-17-25-54(46)68(9,10)11)35-58-67-62(66)70(59)60-34-43(39(7)8)31-52-51-29-41(37(3)4)32-57(63(51)72(67)65(52)60)69(58)55-23-14-12-18-47(55)48-19-13-15-24-56(48)69/h12-39H,1-11H3
• InChIKey: UXHPQXJWPHNTJA-UHFFFAOYSA-N
• XLogP: 16.31
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.07
LogP ≤ 5	16.31
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 20-(5-tert-butylnaphthalen-1-yl)-9,14,26,31-tetra(propan-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 20-(5-tert-butylnaphthalen-1-yl)-9,14,26,31-tetra(propan-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 177290151) is 20-(5-tert-butylnaphthalen-1-yl)-9,14,26,31-tetra(propan-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 20-(5-tert-butylnaphthalen-1-yl)-9,14,26,31-tetra(propan-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 20-(5-tert-butylnaphthalen-1-yl)-9,14,26,31-tetra(propan-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)c1ccc2c(c1)c1cc(C(C)C)cc3c1n2-c1c(-c2cccc4c(C(C)(C)C)cccc24)cc2c4c1B3c1cc(C(C)C)cc3c5cc(C(C)C)cc(c5n-4c13)C21c2ccccc2-c2ccccc21.

What is the InChIKey of 20-(5-tert-butylnaphthalen-1-yl)-9,14,26,31-tetra(propan-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 UXHPQXJWPHNTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H61BN2/c1-36(2)40-26-27-61-49(28-40)50-30-42(38(5)6)33-59-64(50)71(61)66-53(45-20-16-22-46-44(45)21-17-25-54(46)68(9,10)11)35-58-67-62(66)70(59)60-34-43(39(7)8)31-52-51-29-41(37(3)4)32-57(63(51)72(67)65(52)60)69(58)55-23-14-12-18-47(55)48-19-13-15-24-56(48)69/h12-39H,1-11H3.

What are the key properties of 20-(5-tert-butylnaphthalen-1-yl)-9,14,26,31-tetra(propan-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]?

20-(5-tert-butylnaphthalen-1-yl)-9,14,26,31-tetra(propan-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 929.07 g/mol, XLogP of 16.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(5-tert-butylnaphthalen-1-yl)-9,14,26,31-tetra(propan-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 177290151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).