9,14,26,31-tetra(butan-2-yl)-20-(5-phenylnaphthalen-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]

C75H65BN2 — CID 177290178

About 9,14,26,31-tetra(butan-2-yl)-20-(5-phenylnaphthalen-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-tetra(butan-2-yl)-20-(5-phenylnaphthalen-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 177290178) has the molecular formula C75H65BN2 and a molecular weight of 1005.17 g/mol. Its IUPAC name is 9,14,26,31-tetra(butan-2-yl)-20-(5-phenylnaphthalen-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-tetra(butan-2-yl)-20-(5-phenylnaphthalen-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: 177290178
• Molecular Formula: C75H65BN2
• Molecular Weight: 1005.17 g/mol
• Exact Mass: 1004.52
• IUPAC Name: 9,14,26,31-tetra(butan-2-yl)-20-(5-phenylnaphthalen-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: CCC(C)c1ccc2c(c1)c1cc(C(C)CC)cc3c1n2-c1c(-c2cccc4c(-c5ccccc5)cccc24)cc2c4c1B3c1cc(C(C)CC)cc3c5cc(C(C)CC)cc(c5n-4c13)C21c2ccccc2-c2ccccc21
• InChI: InChI=1S/C75H65BN2/c1-9-42(5)47-32-33-68-57(34-47)58-36-49(44(7)11-3)39-66-71(58)77(68)73-61(54-29-21-27-52-51(26-20-28-53(52)54)46-22-14-13-15-23-46)41-65-74-69(73)76(66)67-40-50(45(8)12-4)37-60-59-35-48(43(6)10-2)38-64(70(59)78(74)72(60)67)75(65)62-30-18-16-24-55(62)56-25-17-19-31-63(56)75/h13-45H,9-12H2,1-8H3
• InChIKey: KSVWPSYUHQYMLX-UHFFFAOYSA-N
• XLogP: 18.24
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.17
LogP ≤ 5	18.24
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-tetra(butan-2-yl)-20-(5-phenylnaphthalen-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-tetra(butan-2-yl)-20-(5-phenylnaphthalen-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 177290178) is 9,14,26,31-tetra(butan-2-yl)-20-(5-phenylnaphthalen-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-tetra(butan-2-yl)-20-(5-phenylnaphthalen-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-tetra(butan-2-yl)-20-(5-phenylnaphthalen-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 CCC(C)c1ccc2c(c1)c1cc(C(C)CC)cc3c1n2-c1c(-c2cccc4c(-c5ccccc5)cccc24)cc2c4c1B3c1cc(C(C)CC)cc3c5cc(C(C)CC)cc(c5n-4c13)C21c2ccccc2-c2ccccc21.

What is the InChIKey of 9,14,26,31-tetra(butan-2-yl)-20-(5-phenylnaphthalen-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 KSVWPSYUHQYMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H65BN2/c1-9-42(5)47-32-33-68-57(34-47)58-36-49(44(7)11-3)39-66-71(58)77(68)73-61(54-29-21-27-52-51(26-20-28-53(52)54)46-22-14-13-15-23-46)41-65-74-69(73)76(66)67-40-50(45(8)12-4)37-60-59-35-48(43(6)10-2)38-64(70(59)78(74)72(60)67)75(65)62-30-18-16-24-55(62)56-25-17-19-31-63(56)75/h13-45H,9-12H2,1-8H3.

What are the key properties of 9,14,26,31-tetra(butan-2-yl)-20-(5-phenylnaphthalen-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-tetra(butan-2-yl)-20-(5-phenylnaphthalen-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 1005.17 g/mol, XLogP of 18.24, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9,14,26,31-tetra(butan-2-yl)-20-(5-phenylnaphthalen-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 177290178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).