9,14,26,31-tetratert-butyl-20-[8-(4-tert-butylphenyl)naphthalen-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]

C79H73BN2 — CID 177290141

About 9,14,26,31-tetratert-butyl-20-[8-(4-tert-butylphenyl)naphthalen-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]

9,14,26,31-tetratert-butyl-20-[8-(4-tert-butylphenyl)naphthalen-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 177290141) has the molecular formula C79H73BN2 and a molecular weight of 1061.28 g/mol. Its IUPAC name is 9,14,26,31-tetratert-butyl-20-[8-(4-tert-butylphenyl)naphthalen-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: 9,14,26,31-tetratert-butyl-20-[8-(4-tert-butylphenyl)naphthalen-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: 177290141
• Molecular Formula: C79H73BN2
• Molecular Weight: 1061.28 g/mol
• Exact Mass: 1060.59
• IUPAC Name: 9,14,26,31-tetratert-butyl-20-[8-(4-tert-butylphenyl)naphthalen-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)(C)c1ccc(-c2cccc3ccc(-c4cc5c6c7c4-n4c8ccc(C(C)(C)C)cc8c8cc(C(C)(C)C)cc(c84)B7c4cc(C(C)(C)C)cc7c8cc(C(C)(C)C)cc(c8n-6c47)C54c5ccccc5-c5ccccc54)cc23)cc1
• InChI: InChI=1S/C79H73BN2/c1-74(2,3)47-31-29-45(30-32-47)52-24-20-21-44-27-28-46(35-55(44)52)56-43-64-73-68-72(56)81-67-34-33-48(75(4,5)6)36-57(67)58-38-50(77(10,11)12)41-65(70(58)81)80(68)66-42-51(78(13,14)15)39-60-59-37-49(76(7,8)9)40-63(69(59)82(73)71(60)66)79(64)61-25-18-16-22-53(61)54-23-17-19-26-62(54)79/h16-43H,1-15H3
• InChIKey: HASQLDKKXUSYJX-UHFFFAOYSA-N
• XLogP: 18.67
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1061.28
LogP ≤ 5	18.67
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-tetratert-butyl-20-[8-(4-tert-butylphenyl)naphthalen-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 9,14,26,31-tetratert-butyl-20-[8-(4-tert-butylphenyl)naphthalen-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 177290141) is 9,14,26,31-tetratert-butyl-20-[8-(4-tert-butylphenyl)naphthalen-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 9,14,26,31-tetratert-butyl-20-[8-(4-tert-butylphenyl)naphthalen-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 9,14,26,31-tetratert-butyl-20-[8-(4-tert-butylphenyl)naphthalen-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)(C)c1ccc(-c2cccc3ccc(-c4cc5c6c7c4-n4c8ccc(C(C)(C)C)cc8c8cc(C(C)(C)C)cc(c84)B7c4cc(C(C)(C)C)cc7c8cc(C(C)(C)C)cc(c8n-6c47)C54c5ccccc5-c5ccccc54)cc23)cc1.

What is the InChIKey of 9,14,26,31-tetratert-butyl-20-[8-(4-tert-butylphenyl)naphthalen-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 HASQLDKKXUSYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H73BN2/c1-74(2,3)47-31-29-45(30-32-47)52-24-20-21-44-27-28-46(35-55(44)52)56-43-64-73-68-72(56)81-67-34-33-48(75(4,5)6)36-57(67)58-38-50(77(10,11)12)41-65(70(58)81)80(68)66-42-51(78(13,14)15)39-60-59-37-49(76(7,8)9)40-63(69(59)82(73)71(60)66)79(64)61-25-18-16-22-53(61)54-23-17-19-26-62(54)79/h16-43H,1-15H3.

What are the key properties of 9,14,26,31-tetratert-butyl-20-[8-(4-tert-butylphenyl)naphthalen-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]?

9,14,26,31-tetratert-butyl-20-[8-(4-tert-butylphenyl)naphthalen-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 1061.28 g/mol, XLogP of 18.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9,14,26,31-tetratert-butyl-20-[8-(4-tert-butylphenyl)naphthalen-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 177290141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).