9,14,26,31-tetra(butan-2-yl)-20-naphthalen-2-ylspiro[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 177290392

About 9,14,26,31-tetra(butan-2-yl)-20-naphthalen-2-ylspiro[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-naphthalen-2-ylspiro[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 177290392) has the molecular formula C69H61BN2 and a molecular weight of 929.07 g/mol. Its IUPAC name is 9,14,26,31-tetra(butan-2-yl)-20-naphthalen-2-ylspiro[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-naphthalen-2-ylspiro[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: 177290392
• Molecular Formula: C69H61BN2
• Molecular Weight: 929.07 g/mol
• Exact Mass: 928.49
• IUPAC Name: 9,14,26,31-tetra(butan-2-yl)-20-naphthalen-2-ylspiro[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(-c2ccc4ccccc4c2)cc2c4c1B3c1cc(C(C)CC)cc3c5cc(C(C)CC)cc(c5n-4c13)C21c2ccccc2-c2ccccc21
• InChI: InChI=1S/C69H61BN2/c1-9-38(5)43-27-28-62-52(30-43)53-32-47(40(7)11-3)35-60-65(53)71(62)67-51(45-26-25-42-19-13-14-20-44(42)29-45)37-59-68-63(67)70(60)61-36-48(41(8)12-4)33-55-54-31-46(39(6)10-2)34-58(64(54)72(68)66(55)61)69(59)56-23-17-15-21-49(56)50-22-16-18-24-57(50)69/h13-41H,9-12H2,1-8H3
• InChIKey: YNCNIIPOOGDORU-UHFFFAOYSA-N
• XLogP: 16.57
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.07
LogP ≤ 5	16.57
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-naphthalen-2-ylspiro[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-naphthalen-2-ylspiro[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 177290392) is 9,14,26,31-tetra(butan-2-yl)-20-naphthalen-2-ylspiro[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-naphthalen-2-ylspiro[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-naphthalen-2-ylspiro[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(-c2ccc4ccccc4c2)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-naphthalen-2-ylspiro[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 YNCNIIPOOGDORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H61BN2/c1-9-38(5)43-27-28-62-52(30-43)53-32-47(40(7)11-3)35-60-65(53)71(62)67-51(45-26-25-42-19-13-14-20-44(42)29-45)37-59-68-63(67)70(60)61-36-48(41(8)12-4)33-55-54-31-46(39(6)10-2)34-58(64(54)72(68)66(55)61)69(59)56-23-17-15-21-49(56)50-22-16-18-24-57(50)69/h13-41H,9-12H2,1-8H3.

What are the key properties of 9,14,26,31-tetra(butan-2-yl)-20-naphthalen-2-ylspiro[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-naphthalen-2-ylspiro[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 16.57, 9 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-naphthalen-2-ylspiro[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 177290392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).