9,14-ditert-butyl-23-(4-tert-butylphenyl)-24-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene]

C81H73BN2 — CID 177289660

About 9,14-ditert-butyl-23-(4-tert-butylphenyl)-24-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene]

9,14-ditert-butyl-23-(4-tert-butylphenyl)-24-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene] (PubChem CID 177289660) has the molecular formula C81H73BN2 and a molecular weight of 1085.30 g/mol. Its IUPAC name is 9,14-ditert-butyl-23-(4-tert-butylphenyl)-24-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene].

Molecular Properties

• Compound Name: 9,14-ditert-butyl-23-(4-tert-butylphenyl)-24-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene]
• PubChem CID: 177289660
• Molecular Formula: C81H73BN2
• Molecular Weight: 1085.30 g/mol
• Exact Mass: 1084.59
• IUPAC Name: 9,14-ditert-butyl-23-(4-tert-butylphenyl)-24-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene]
• SMILES: CC(C)(C)c1ccc(-c2c(-c3cc4c(cc3-c3ccccc3)C(C)(C)CCC4(C)C)c3cc4ccccc4c4c3n2-c2ccc3c5c2B4c2cc(C(C)(C)C)cc4c6cc(C(C)(C)C)cc(c6n-5c24)C32c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C81H73BN2/c1-76(2,3)49-33-31-47(32-34-49)71-68(56-45-64-63(79(10,11)37-38-80(64,12)13)44-55(56)46-23-15-14-16-24-46)59-39-48-25-17-18-26-52(48)69-74(59)83(71)67-36-35-62-75-70(67)82(69)66-43-51(78(7,8)9)41-58-57-40-50(77(4,5)6)42-65(72(57)84(75)73(58)66)81(62)60-29-21-19-27-53(60)54-28-20-22-30-61(54)81/h14-36,39-45H,37-38H2,1-13H3
• InChIKey: YPCJSLAPTBXVAW-UHFFFAOYSA-N
• XLogP: 18.94
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1085.30
LogP ≤ 5	18.94
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-ditert-butyl-23-(4-tert-butylphenyl)-24-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene]?

The IUPAC name of 9,14-ditert-butyl-23-(4-tert-butylphenyl)-24-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene] (CID 177289660) is 9,14-ditert-butyl-23-(4-tert-butylphenyl)-24-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene].

What is the SMILES notation for 9,14-ditert-butyl-23-(4-tert-butylphenyl)-24-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene]?

The canonical SMILES for 9,14-ditert-butyl-23-(4-tert-butylphenyl)-24-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene] is CC(C)(C)c1ccc(-c2c(-c3cc4c(cc3-c3ccccc3)C(C)(C)CCC4(C)C)c3cc4ccccc4c4c3n2-c2ccc3c5c2B4c2cc(C(C)(C)C)cc4c6cc(C(C)(C)C)cc(c6n-5c24)C32c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of 9,14-ditert-butyl-23-(4-tert-butylphenyl)-24-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene]?

The InChIKey is YPCJSLAPTBXVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H73BN2/c1-76(2,3)49-33-31-47(32-34-49)71-68(56-45-64-63(79(10,11)37-38-80(64,12)13)44-55(56)46-23-15-14-16-24-46)59-39-48-25-17-18-26-52(48)69-74(59)83(71)67-36-35-62-75-70(67)82(69)66-43-51(78(7,8)9)41-58-57-40-50(77(4,5)6)42-65(72(57)84(75)73(58)66)81(62)60-29-21-19-27-53(60)54-28-20-22-30-61(54)81/h14-36,39-45H,37-38H2,1-13H3.

What are the key properties of 9,14-ditert-butyl-23-(4-tert-butylphenyl)-24-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene]?

9,14-ditert-butyl-23-(4-tert-butylphenyl)-24-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene] has a molecular weight of 1085.30 g/mol, XLogP of 18.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9,14-ditert-butyl-23-(4-tert-butylphenyl)-24-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene] is sourced from PubChem (CID 177289660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).