12-(3,5-ditert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-15-naphthalen-1-yl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene

C74H85BN2O — CID 167373199

About 12-(3,5-ditert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-15-naphthalen-1-yl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene

12-(3,5-ditert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-15-naphthalen-1-yl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene (PubChem CID 167373199) has the molecular formula C74H85BN2O and a molecular weight of 1029.32 g/mol. Its IUPAC name is 12-(3,5-ditert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-15-naphthalen-1-yl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene.

Molecular Properties

• Compound Name: 12-(3,5-ditert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-15-naphthalen-1-yl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene
• PubChem CID: 167373199
• Molecular Formula: C74H85BN2O
• Molecular Weight: 1029.32 g/mol
• Exact Mass: 1028.68
• IUPAC Name: 12-(3,5-ditert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-15-naphthalen-1-yl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene
• SMILES: CC(C)(C)c1cc(N2c3cc4c(cc3B3c5c2cc(-c2cccc6ccccc26)cc5N(c2ccc5c(c2)C(C)(C)CCC5(C)C)c2oc5cc6c(cc5c23)C(C)(C)CCC6(C)C)C(C)(C)CCC4(C)C)cc(C(C)(C)C)c1
• InChI: InChI=1S/C74H85BN2O/c1-67(2,3)46-36-47(68(4,5)6)38-49(37-46)76-60-42-57-56(72(13,14)31-32-73(57,15)16)41-59(60)75-64-52-40-55-58(74(17,18)33-30-71(55,11)12)43-63(52)78-66(64)77(48-26-27-53-54(39-48)70(9,10)29-28-69(53,7)8)62-35-45(34-61(76)65(62)75)51-25-21-23-44-22-19-20-24-50(44)51/h19-27,34-43H,28-33H2,1-18H3
• InChIKey: NJUGPMRCTIKIOX-UHFFFAOYSA-N
• XLogP: 18.98
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.32
LogP ≤ 5	18.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-(3,5-ditert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-15-naphthalen-1-yl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene?

The IUPAC name of 12-(3,5-ditert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-15-naphthalen-1-yl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene (CID 167373199) is 12-(3,5-ditert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-15-naphthalen-1-yl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene.

What is the SMILES notation for 12-(3,5-ditert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-15-naphthalen-1-yl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene?

The canonical SMILES for 12-(3,5-ditert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-15-naphthalen-1-yl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene is CC(C)(C)c1cc(N2c3cc4c(cc3B3c5c2cc(-c2cccc6ccccc26)cc5N(c2ccc5c(c2)C(C)(C)CCC5(C)C)c2oc5cc6c(cc5c23)C(C)(C)CCC6(C)C)C(C)(C)CCC4(C)C)cc(C(C)(C)C)c1.

What is the InChIKey of 12-(3,5-ditert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-15-naphthalen-1-yl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene?

The InChIKey is NJUGPMRCTIKIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H85BN2O/c1-67(2,3)46-36-47(68(4,5)6)38-49(37-46)76-60-42-57-56(72(13,14)31-32-73(57,15)16)41-59(60)75-64-52-40-55-58(74(17,18)33-30-71(55,11)12)43-63(52)78-66(64)77(48-26-27-53-54(39-48)70(9,10)29-28-69(53,7)8)62-35-45(34-61(76)65(62)75)51-25-21-23-44-22-19-20-24-50(44)51/h19-27,34-43H,28-33H2,1-18H3.

What are the key properties of 12-(3,5-ditert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-15-naphthalen-1-yl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene?

12-(3,5-ditert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-15-naphthalen-1-yl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene has a molecular weight of 1029.32 g/mol, XLogP of 18.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(3,5-ditert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-15-naphthalen-1-yl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene is sourced from PubChem (CID 167373199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).