9,14,26,31-tetrakis(2-methylbutan-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]

C73H69BN2 — CID 177290382

About 9,14,26,31-tetrakis(2-methylbutan-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-tetrakis(2-methylbutan-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 177290382) has the molecular formula C73H69BN2 and a molecular weight of 985.18 g/mol. Its IUPAC name is 9,14,26,31-tetrakis(2-methylbutan-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-tetrakis(2-methylbutan-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: 177290382
• Molecular Formula: C73H69BN2
• Molecular Weight: 985.18 g/mol
• Exact Mass: 984.56
• IUPAC Name: 9,14,26,31-tetrakis(2-methylbutan-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)(C)c1ccc2c(c1)c1cc(C(C)(C)CC)cc3c1n2-c1c(-c2ccc4ccccc4c2)cc2c4c1B3c1cc(C(C)(C)CC)cc3c5cc(C(C)(C)CC)cc(c5n-4c13)C21c2ccccc2-c2ccccc21
• InChI: InChI=1S/C73H69BN2/c1-13-69(5,6)45-31-32-62-52(34-45)53-36-47(71(9,10)15-3)39-60-65(53)75(62)67-51(44-30-29-42-23-17-18-24-43(42)33-44)41-59-68-63(67)74(60)61-40-48(72(11,12)16-4)37-55-54-35-46(70(7,8)14-2)38-58(64(54)76(68)66(55)61)73(59)56-27-21-19-25-49(56)50-26-20-22-28-57(50)73/h17-41H,13-16H2,1-12H3
• InChIKey: DUJNAYWRERYSHS-UHFFFAOYSA-N
• XLogP: 17.27
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.18
LogP ≤ 5	17.27
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-tetrakis(2-methylbutan-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-tetrakis(2-methylbutan-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 177290382) is 9,14,26,31-tetrakis(2-methylbutan-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-tetrakis(2-methylbutan-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-tetrakis(2-methylbutan-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)(C)c1ccc2c(c1)c1cc(C(C)(C)CC)cc3c1n2-c1c(-c2ccc4ccccc4c2)cc2c4c1B3c1cc(C(C)(C)CC)cc3c5cc(C(C)(C)CC)cc(c5n-4c13)C21c2ccccc2-c2ccccc21.

What is the InChIKey of 9,14,26,31-tetrakis(2-methylbutan-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 DUJNAYWRERYSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H69BN2/c1-13-69(5,6)45-31-32-62-52(34-45)53-36-47(71(9,10)15-3)39-60-65(53)75(62)67-51(44-30-29-42-23-17-18-24-43(42)33-44)41-59-68-63(67)74(60)61-40-48(72(11,12)16-4)37-55-54-35-46(70(7,8)14-2)38-58(64(54)76(68)66(55)61)73(59)56-27-21-19-25-49(56)50-26-20-22-28-57(50)73/h17-41H,13-16H2,1-12H3.

What are the key properties of 9,14,26,31-tetrakis(2-methylbutan-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-tetrakis(2-methylbutan-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 985.18 g/mol, XLogP of 17.27, 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-tetrakis(2-methylbutan-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 177290382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).