9,16-ditert-butyl-32-(2,6-dinaphthalen-2-ylphenyl)-12,12,13,13-tetramethyl-26-phenyl-23-oxa-32-aza-1-boraoctacyclo[17.10.2.12,6.13,28.17,11.114,18.022,30.024,29]pentatriaconta-2,4,6(35),7(34),8,10,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaene

C76H66BNO — CID 174103460

About 9,16-ditert-butyl-32-(2,6-dinaphthalen-2-ylphenyl)-12,12,13,13-tetramethyl-26-phenyl-23-oxa-32-aza-1-boraoctacyclo[17.10.2.12,6.13,28.17,11.114,18.022,30.024,29]pentatriaconta-2,4,6(35),7(34),8,10,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaene

9,16-ditert-butyl-32-(2,6-dinaphthalen-2-ylphenyl)-12,12,13,13-tetramethyl-26-phenyl-23-oxa-32-aza-1-boraoctacyclo[17.10.2.12,6.13,28.17,11.114,18.022,30.024,29]pentatriaconta-2,4,6(35),7(34),8,10,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaene (PubChem CID 174103460) has the molecular formula C76H66BNO and a molecular weight of 1020.18 g/mol. Its IUPAC name is 9,16-ditert-butyl-32-(2,6-dinaphthalen-2-ylphenyl)-12,12,13,13-tetramethyl-26-phenyl-23-oxa-32-aza-1-boraoctacyclo[17.10.2.12,6.13,28.17,11.114,18.022,30.024,29]pentatriaconta-2,4,6(35),7(34),8,10,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaene.

Molecular Properties

• Compound Name: 9,16-ditert-butyl-32-(2,6-dinaphthalen-2-ylphenyl)-12,12,13,13-tetramethyl-26-phenyl-23-oxa-32-aza-1-boraoctacyclo[17.10.2.12,6.13,28.17,11.114,18.022,30.024,29]pentatriaconta-2,4,6(35),7(34),8,10,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaene
• PubChem CID: 174103460
• Molecular Formula: C76H66BNO
• Molecular Weight: 1020.18 g/mol
• Exact Mass: 1019.52
• IUPAC Name: 9,16-ditert-butyl-32-(2,6-dinaphthalen-2-ylphenyl)-12,12,13,13-tetramethyl-26-phenyl-23-oxa-32-aza-1-boraoctacyclo[17.10.2.12,6.13,28.17,11.114,18.022,30.024,29]pentatriaconta-2,4,6(35),7(34),8,10,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaene
• SMILES: CC(C)(C)c1cc2cc(c1)C(C)(C)C(C)(C)c1cc(cc(C(C)(C)C)c1)-c1ccc3c(c1)B1c4cc-2ccc4Oc2cc(-c4ccccc4)cc(c21)N3c1c(-c2ccc3ccccc3c2)cccc1-c1ccc2ccccc2c1
• InChI: InChI=1S/C76H66BNO/c1-73(2,3)59-37-56-39-61(45-59)75(7,8)76(9,10)62-40-57(38-60(46-62)74(4,5)6)53-32-34-69-66(42-53)77-65-41-52(56)31-33-67(65)78(68-43-58(44-70(79-69)71(68)77)47-19-12-11-13-20-47)72-63(54-29-27-48-21-14-16-23-50(48)35-54)25-18-26-64(72)55-30-28-49-22-15-17-24-51(49)36-55/h11-46H,1-10H3
• InChIKey: WDDKIRMOPCGKES-UHFFFAOYSA-N
• XLogP: 18.90
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1020.18
LogP ≤ 5	18.90
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 9,16-ditert-butyl-32-(2,6-dinaphthalen-2-ylphenyl)-12,12,13,13-tetramethyl-26-phenyl-23-oxa-32-aza-1-boraoctacyclo[17.10.2.12,6.13,28.17,11.114,18.022,30.024,29]pentatriaconta-2,4,6(35),7(34),8,10,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaene?

The IUPAC name of 9,16-ditert-butyl-32-(2,6-dinaphthalen-2-ylphenyl)-12,12,13,13-tetramethyl-26-phenyl-23-oxa-32-aza-1-boraoctacyclo[17.10.2.12,6.13,28.17,11.114,18.022,30.024,29]pentatriaconta-2,4,6(35),7(34),8,10,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaene (CID 174103460) is 9,16-ditert-butyl-32-(2,6-dinaphthalen-2-ylphenyl)-12,12,13,13-tetramethyl-26-phenyl-23-oxa-32-aza-1-boraoctacyclo[17.10.2.12,6.13,28.17,11.114,18.022,30.024,29]pentatriaconta-2,4,6(35),7(34),8,10,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaene.

What is the SMILES notation for 9,16-ditert-butyl-32-(2,6-dinaphthalen-2-ylphenyl)-12,12,13,13-tetramethyl-26-phenyl-23-oxa-32-aza-1-boraoctacyclo[17.10.2.12,6.13,28.17,11.114,18.022,30.024,29]pentatriaconta-2,4,6(35),7(34),8,10,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaene?

The canonical SMILES for 9,16-ditert-butyl-32-(2,6-dinaphthalen-2-ylphenyl)-12,12,13,13-tetramethyl-26-phenyl-23-oxa-32-aza-1-boraoctacyclo[17.10.2.12,6.13,28.17,11.114,18.022,30.024,29]pentatriaconta-2,4,6(35),7(34),8,10,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaene is CC(C)(C)c1cc2cc(c1)C(C)(C)C(C)(C)c1cc(cc(C(C)(C)C)c1)-c1ccc3c(c1)B1c4cc-2ccc4Oc2cc(-c4ccccc4)cc(c21)N3c1c(-c2ccc3ccccc3c2)cccc1-c1ccc2ccccc2c1.

What is the InChIKey of 9,16-ditert-butyl-32-(2,6-dinaphthalen-2-ylphenyl)-12,12,13,13-tetramethyl-26-phenyl-23-oxa-32-aza-1-boraoctacyclo[17.10.2.12,6.13,28.17,11.114,18.022,30.024,29]pentatriaconta-2,4,6(35),7(34),8,10,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaene?

The InChIKey is WDDKIRMOPCGKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H66BNO/c1-73(2,3)59-37-56-39-61(45-59)75(7,8)76(9,10)62-40-57(38-60(46-62)74(4,5)6)53-32-34-69-66(42-53)77-65-41-52(56)31-33-67(65)78(68-43-58(44-70(79-69)71(68)77)47-19-12-11-13-20-47)72-63(54-29-27-48-21-14-16-23-50(48)35-54)25-18-26-64(72)55-30-28-49-22-15-17-24-51(49)36-55/h11-46H,1-10H3.

What are the key properties of 9,16-ditert-butyl-32-(2,6-dinaphthalen-2-ylphenyl)-12,12,13,13-tetramethyl-26-phenyl-23-oxa-32-aza-1-boraoctacyclo[17.10.2.12,6.13,28.17,11.114,18.022,30.024,29]pentatriaconta-2,4,6(35),7(34),8,10,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaene?

9,16-ditert-butyl-32-(2,6-dinaphthalen-2-ylphenyl)-12,12,13,13-tetramethyl-26-phenyl-23-oxa-32-aza-1-boraoctacyclo[17.10.2.12,6.13,28.17,11.114,18.022,30.024,29]pentatriaconta-2,4,6(35),7(34),8,10,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaene has a molecular weight of 1020.18 g/mol, XLogP of 18.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9,16-ditert-butyl-32-(2,6-dinaphthalen-2-ylphenyl)-12,12,13,13-tetramethyl-26-phenyl-23-oxa-32-aza-1-boraoctacyclo[17.10.2.12,6.13,28.17,11.114,18.022,30.024,29]pentatriaconta-2,4,6(35),7(34),8,10,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaene is sourced from PubChem (CID 174103460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).